CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110989_p0 (11904)

Formula C₄₂H₇₇N₉O₁₁

MW 884.12

InChIKey BFRWQSGFUOULOH-XSOVMQHVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 62

Number_Rings 0

Number_Bonds 138

Rotat_Bonds 38

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 20

HB_Donor 11

HB_Acceptor 11

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP 1.37

logP 3.2442

PSA 316.35

MR 233.663

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -599.32694

PM7_Total_Energy_ev -11128.68849

PM7_Electronic_Energy_ev -143879.20921

PM7_Dipole_Debye 8.61431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev 0.284

PM7_COSMO_Area_square_ang 878.54

PM7_COSMO_Volue_cubic_ang 1171.07

PM7_Electron_Affinity_ev -0.284

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 10.008

PM7_Global_Hardness_ev 5.004

PM7_Global_Softness_ev 0.19984012789768185

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.251

PM7_Electrophilicity_ev 2.2260591526778577

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[(2-aminoacetyl)amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-butanoic acid

SMILES C(=O)(CN)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)O)C(C)C)CC(C)C)C(C)CC)C(C)C)C(C)O)CC(C)C)C(C)CC

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)CN)CC(C)C)C

InChI 1/C42H77N9O11/c1-14-24(11)33(47-29(53)18-43)39(58)46-28(17-21(5)6)37(56)51-35(26(13)52)41(60)49-31(22(7)8)38(57)50-34(25(12)15-2)40(59)45-27(16-20(3)4)36(55)44-19-30(54)48-32(23(9)10)42(61)62/h20-28,31-35,52H,14-19,43H2,1-13H3,(H,44,55)(H,45,59)(H,46,58)(H,47,53)(H,48,54)(H,49,60)(H,50,57)(H,51,56)(H,61,62)/f/h44-51,61H

InChI_3D 1S/C42H77N9O11/c1-14-24(11)33(47-29(53)18-43)39(58)46-28(17-21(5)6)37(56)51-35(26(13)52)41(60)49-31(22(7)8)38(57)50-34(25(12)15-2)40(59)45-27(16-20(3)4)36(55)44-19-30(54)48-32(23(9)10)42(61)62/h20-28,31-35,52H,14-19,43H2,1-13H3,(H,44,55)(H,45,59)(H,46,58)(H,47,53)(H,48,54)(H,49,60)(H,50,57)(H,51,56)(H,61,62)/t24-,25-,26+,27-,28-,31-,32-,33-,34-,35-/m0/s1

AuxInfo 1/1/N:11,10,12,13,14,15,16,17,18,19,21,20,22,26,25,27,28,23,24,36,37,38,39,41,40,42,29,30,1,2,33,35,32,31,34,3,4,7,6,5,8,9,43,44,46,47,45,51,49,48,50,62,52,53,54,55,58,57,56,59,60,61/E:(3,4)(5,6)(7,8)(9,10)(61,62)/F:11,10,12,13,14,15,16,17,18,19,21,20,22,26,25,27,28,23,24,36,37,38,39,41,40,42,29,30,1,2,33,35,32,31,34,3,4,7,6,5,8,9,43,44,46,47,45,51,49,48,50,62,52,53,54,55,58,57,56,59,61,60/E:(3,4)(5,6)(7,8)(9,10)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;s1;s2;s10;s11;;;s3s27;s4s28;s5;s6;s7;s8;s9;s12s13s27;s14s15s28;s16s17s33;s18s19s35;s20s25s31;s21s26s32;s22s34;s23;s3s24;s1s32;s5s29;s6s30;s7s31;s8s33;s4s34;s2s35;d1;d2;d3;d4;d5;d6;d7;d8;d9;s9;s42;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;s51;s61;s62;/rC:;-4.732,-5.7321,0;-2.232,-6.5981,0;-1.366,-1.634,0;-1,-7.4641,0;-1.5,-.134,0;-.134,-6.2321,0;-.5,-3.866,0;-6.232,-3.866,0;2.4641,-9.4641,0;-1.5,3.866,0;-4.5981,-8.6962,0;-4.232,-10.0622,0;-4.366,-.634,0;-5.366,-1.634,0;1.7321,-5,0;1.366,-3.634,0;-7.232,-5.866,0;-6.232,-6.866,0;.2321,-9.3301,0;-2.5,1.866,0;-2.7321,-3.7321,0;-.5,-.866,0;-3.732,-5.7321,0;1.5981,-8.9641,0;-1.5,2.866,0;-3.232,-8.3301,0;-3.366,-1.634,0;-2.732,-7.4641,0;-2.366,-1.634,0;-.134,-7.9641,0;-1.5,.866,0;.366,-5.366,0;-1.366,-3.366,0;-6.232,-4.866,0;-3.732,-9.1962,0;-4.366,-1.634,0;.866,-4.5,0;-6.232,-5.866,0;.7321,-8.4641,0;-1.5,1.866,0;-2.2321,-2.866,0;.366,-1.366,0;-2.732,-5.7321,0;-.5,.866,0;-1.866,-7.9641,0;-2.366,-.634,0;.366,-7.0981,0;-.5,-4.866,0;-.866,-2.5,0;-5.232,-4.866,0;1,0,0;-5.232,-6.5981,0;-1.232,-6.5981,0;-.866,-.7679,0;-1,-6.4641,0;-.634,-.634,0;-1.134,-6.2321,0;.366,-3.366,0;-5.366,-3.366,0;-7.0981,-3.366,0;-3.0981,-2.366,0;2.7141,-9.0311,0;2.2141,-9.8971,0;2.8971,-9.7141,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-4.3481,-8.2631,0;-4.8481,-9.1292,0;-5.0311,-8.4462,0;-4.6651,-9.8122,0;-3.799,-10.3122,0;-4.482,-10.4952,0;-3.866,-.634,0;-4.866,-.634,0;-4.366,-.134,0;-5.366,-2.134,0;-5.366,-1.134,0;-5.866,-1.634,0;1.4821,-5.433,0;1.9821,-4.567,0;2.1651,-5.25,0;.933,-3.384,0;1.799,-3.884,0;1.616,-3.201,0;-7.232,-5.366,0;-7.232,-6.366,0;-7.732,-5.866,0;-5.732,-6.866,0;-6.732,-6.866,0;-6.232,-7.366,0;.6651,-9.5801,0;-.201,-9.0801,0;-.0179,-9.7631,0;-2.5,1.366,0;-2.5,2.366,0;-3,1.866,0;-3.1651,-3.4821,0;-2.299,-3.9821,0;-2.9821,-4.1651,0;-.933,-.616,0;-.75,-1.299,0;-3.732,-6.2321,0;-3.732,-5.2321,0;1.8481,-8.5311,0;1.3481,-9.3971,0;-2,2.866,0;-1,2.866,0;-3.6651,-8.0801,0;-2.799,-8.5801,0;-3.366,-2.134,0;-3.366,-1.134,0;-3.1651,-7.2141,0;-2.366,-2.134,0;-.384,-8.3971,0;-2,.866,0;.799,-5.616,0;-1.616,-3.799,0;-6.732,-4.866,0;-3.299,-9.4462,0;-4.366,-2.134,0;.433,-4.25,0;-5.732,-5.866,0;.9821,-8.0311,0;-1,1.866,0;-1.9821,-2.433,0;.366,-1.866,0;.799,-1.116,0;-2.482,-5.299,0;-.25,1.299,0;-1.866,-8.4641,0;-2.799,-.384,0;.866,-7.0981,0;-.933,-5.116,0;-.366,-2.5,0;-4.982,-4.433,0;-7.0981,-2.866,0;-3.5311,-2.616,0;

Duplicates CHEMBL110989_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110989_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110989_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110989_p0.sdf

Formula	C₄₂H₇₇N₉O₁₁
MW	884.12
InChIKey	BFRWQSGFUOULOH-XSOVMQHVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	62
Number_Rings	0
Number_Bonds	138
Rotat_Bonds	38
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	20
HB_Donor	11
HB_Acceptor	11
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	1.37
logP	3.2442
PSA	316.35
MR	233.663
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-599.32694
PM7_Total_Energy_ev	-11128.68849
PM7_Electronic_Energy_ev	-143879.20921
PM7_Dipole_Debye	8.61431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	0.284
PM7_COSMO_Area_square_ang	878.54
PM7_COSMO_Volue_cubic_ang	1171.07
PM7_Electron_Affinity_ev	-0.284
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	10.008
PM7_Global_Hardness_ev	5.004
PM7_Global_Softness_ev	0.19984012789768185
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.251
PM7_Electrophilicity_ev	2.2260591526778577
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[(2-aminoacetyl)amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-butanoic acid
SMILES	C(=O)(CN)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)O)C(C)C)CC(C)C)C(C)CC)C(C)C)C(C)O)CC(C)C)C(C)CC
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)CN)CC(C)C)C
InChI	1/C42H77N9O11/c1-14-24(11)33(47-29(53)18-43)39(58)46-28(17-21(5)6)37(56)51-35(26(13)52)41(60)49-31(22(7)8)38(57)50-34(25(12)15-2)40(59)45-27(16-20(3)4)36(55)44-19-30(54)48-32(23(9)10)42(61)62/h20-28,31-35,52H,14-19,43H2,1-13H3,(H,44,55)(H,45,59)(H,46,58)(H,47,53)(H,48,54)(H,49,60)(H,50,57)(H,51,56)(H,61,62)/f/h44-51,61H
InChI_3D	1S/C42H77N9O11/c1-14-24(11)33(47-29(53)18-43)39(58)46-28(17-21(5)6)37(56)51-35(26(13)52)41(60)49-31(22(7)8)38(57)50-34(25(12)15-2)40(59)45-27(16-20(3)4)36(55)44-19-30(54)48-32(23(9)10)42(61)62/h20-28,31-35,52H,14-19,43H2,1-13H3,(H,44,55)(H,45,59)(H,46,58)(H,47,53)(H,48,54)(H,49,60)(H,50,57)(H,51,56)(H,61,62)/t24-,25-,26+,27-,28-,31-,32-,33-,34-,35-/m0/s1
AuxInfo	1/1/N:11,10,12,13,14,15,16,17,18,19,21,20,22,26,25,27,28,23,24,36,37,38,39,41,40,42,29,30,1,2,33,35,32,31,34,3,4,7,6,5,8,9,43,44,46,47,45,51,49,48,50,62,52,53,54,55,58,57,56,59,60,61/E:(3,4)(5,6)(7,8)(9,10)(61,62)/F:11,10,12,13,14,15,16,17,18,19,21,20,22,26,25,27,28,23,24,36,37,38,39,41,40,42,29,30,1,2,33,35,32,31,34,3,4,7,6,5,8,9,43,44,46,47,45,51,49,48,50,62,52,53,54,55,58,57,56,59,61,60/E:(3,4)(5,6)(7,8)(9,10)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;s1;s2;s10;s11;;;s3s27;s4s28;s5;s6;s7;s8;s9;s12s13s27;s14s15s28;s16s17s33;s18s19s35;s20s25s31;s21s26s32;s22s34;s23;s3s24;s1s32;s5s29;s6s30;s7s31;s8s33;s4s34;s2s35;d1;d2;d3;d4;d5;d6;d7;d8;d9;s9;s42;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;s51;s61;s62;/rC:;-4.732,-5.7321,0;-2.232,-6.5981,0;-1.366,-1.634,0;-1,-7.4641,0;-1.5,-.134,0;-.134,-6.2321,0;-.5,-3.866,0;-6.232,-3.866,0;2.4641,-9.4641,0;-1.5,3.866,0;-4.5981,-8.6962,0;-4.232,-10.0622,0;-4.366,-.634,0;-5.366,-1.634,0;1.7321,-5,0;1.366,-3.634,0;-7.232,-5.866,0;-6.232,-6.866,0;.2321,-9.3301,0;-2.5,1.866,0;-2.7321,-3.7321,0;-.5,-.866,0;-3.732,-5.7321,0;1.5981,-8.9641,0;-1.5,2.866,0;-3.232,-8.3301,0;-3.366,-1.634,0;-2.732,-7.4641,0;-2.366,-1.634,0;-.134,-7.9641,0;-1.5,.866,0;.366,-5.366,0;-1.366,-3.366,0;-6.232,-4.866,0;-3.732,-9.1962,0;-4.366,-1.634,0;.866,-4.5,0;-6.232,-5.866,0;.7321,-8.4641,0;-1.5,1.866,0;-2.2321,-2.866,0;.366,-1.366,0;-2.732,-5.7321,0;-.5,.866,0;-1.866,-7.9641,0;-2.366,-.634,0;.366,-7.0981,0;-.5,-4.866,0;-.866,-2.5,0;-5.232,-4.866,0;1,0,0;-5.232,-6.5981,0;-1.232,-6.5981,0;-.866,-.7679,0;-1,-6.4641,0;-.634,-.634,0;-1.134,-6.2321,0;.366,-3.366,0;-5.366,-3.366,0;-7.0981,-3.366,0;-3.0981,-2.366,0;2.7141,-9.0311,0;2.2141,-9.8971,0;2.8971,-9.7141,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-4.3481,-8.2631,0;-4.8481,-9.1292,0;-5.0311,-8.4462,0;-4.6651,-9.8122,0;-3.799,-10.3122,0;-4.482,-10.4952,0;-3.866,-.634,0;-4.866,-.634,0;-4.366,-.134,0;-5.366,-2.134,0;-5.366,-1.134,0;-5.866,-1.634,0;1.4821,-5.433,0;1.9821,-4.567,0;2.1651,-5.25,0;.933,-3.384,0;1.799,-3.884,0;1.616,-3.201,0;-7.232,-5.366,0;-7.232,-6.366,0;-7.732,-5.866,0;-5.732,-6.866,0;-6.732,-6.866,0;-6.232,-7.366,0;.6651,-9.5801,0;-.201,-9.0801,0;-.0179,-9.7631,0;-2.5,1.366,0;-2.5,2.366,0;-3,1.866,0;-3.1651,-3.4821,0;-2.299,-3.9821,0;-2.9821,-4.1651,0;-.933,-.616,0;-.75,-1.299,0;-3.732,-6.2321,0;-3.732,-5.2321,0;1.8481,-8.5311,0;1.3481,-9.3971,0;-2,2.866,0;-1,2.866,0;-3.6651,-8.0801,0;-2.799,-8.5801,0;-3.366,-2.134,0;-3.366,-1.134,0;-3.1651,-7.2141,0;-2.366,-2.134,0;-.384,-8.3971,0;-2,.866,0;.799,-5.616,0;-1.616,-3.799,0;-6.732,-4.866,0;-3.299,-9.4462,0;-4.366,-2.134,0;.433,-4.25,0;-5.732,-5.866,0;.9821,-8.0311,0;-1,1.866,0;-1.9821,-2.433,0;.366,-1.866,0;.799,-1.116,0;-2.482,-5.299,0;-.25,1.299,0;-1.866,-8.4641,0;-2.799,-.384,0;.866,-7.0981,0;-.933,-5.116,0;-.366,-2.5,0;-4.982,-4.433,0;-7.0981,-2.866,0;-3.5311,-2.616,0;
Duplicates	CHEMBL110989_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110989_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110989_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110989_p0.sdf