CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110989_p7 (11905)

Formula C₄₂H₇₇N₉O₁₁

MW 884.12

InChIKey BFRWQSGFUOULOH-MSPOZBRKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 140

Number_Heavy_Atoms 62

Number_Rings 0

Number_Bonds 139

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 10

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP 2.08

logP 1.8271

PSA 317.97

MR 234.92

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -579.36275

PM7_Total_Energy_ev -11126.59895

PM7_Electronic_Energy_ev -167354.7857

PM7_Dipole_Debye 26.84863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -1.671

PM7_COSMO_Area_square_ang 734.64

PM7_COSMO_Volue_cubic_ang 1186.75

PM7_Electron_Affinity_ev 1.671

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 6.831

PM7_Global_Hardness_ev 3.4155

PM7_Global_Softness_ev 0.2927829014785536

PM7_Chemical_Potential_ev -5.0865

PM7_Electronigativity_ev 5.0865

PM7_Back_Donation_Energy_ev -0.853875

PM7_Electrophilicity_ev 3.787510210803689

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-azaniumylacetyl)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-butanoate

SMILES C(=O)(C[NH3+])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)C[NH3+])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/h43-51H

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)/p+1/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:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNNOOOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s62;s43;/rC:;-8.866,-7.6962,0;-8.366,-5.0981,0;-5,0,0;-8.5,-3.5981,0;-2.5,.866,0;-7,-3.4641,0;-4.5,-2.5981,0;-11.2321,-8.0622,0;-8.5,.4019,0;-1.5,3.866,0;-11.366,-4.0981,0;-12.366,-5.0981,0;-5,2,0;-4,3,0;-5,-4.4641,0;-6,-5.4641,0;-10,-9.9282,0;-11.366,-10.2942,0;-9.5,-1.5981,0;-.5,1.866,0;-3.634,-2.0981,0;-.5,-.866,0;-8.366,-6.8301,0;-8.5,-.5981,0;-1.5,2.866,0;-10.366,-5.0981,0;-4,1,0;-9.366,-5.0981,0;-4,0,0;-8.5,-2.5981,0;-1.5,.866,0;-6,-3.4641,0;-5,-1.7321,0;-10.366,-8.5622,0;-11.366,-5.0981,0;-4,2,0;-6,-4.4641,0;-10.866,-9.4282,0;-8.5,-1.5981,0;-1.5,1.866,0;-4.134,-1.2321,0;-1,-1.7321,0;-7.866,-5.9641,0;-.5,.866,0;-9.366,-4.0981,0;-3,0,0;-7.5,-2.5981,0;-5,-3.4641,0;-5.5,-.866,0;-9.866,-7.6962,0;1,0,0;-8.366,-8.5622,0;-7.866,-4.232,0;-5.5,.866,0;-7.634,-4.0981,0;-3,1.7321,0;-7.5,-4.3301,0;-3.5,-2.5981,0;-12.0981,-8.5622,0;-11.2321,-7.0622,0;-3.2679,-.7321,0;-9,.4019,0;-8,.4019,0;-8.5,.9019,0;-2,3.866,0;-1,3.866,0;-1.5,4.366,0;-11.866,-4.0981,0;-10.866,-4.0981,0;-11.366,-3.5981,0;-12.366,-4.5981,0;-12.366,-5.5981,0;-12.866,-5.0981,0;-5,1.5,0;-5,2.5,0;-5.5,2,0;-4.5,3,0;-3.5,3,0;-4,3.5,0;-5,-3.9641,0;-5,-4.9641,0;-4.5,-4.4641,0;-5.5,-5.4641,0;-6.5,-5.4641,0;-6,-5.9641,0;-9.75,-9.4952,0;-10.25,-10.3612,0;-9.567,-10.1782,0;-10.933,-10.5442,0;-11.799,-10.0442,0;-11.616,-10.7272,0;-9.5,-1.0981,0;-9.5,-2.0981,0;-10,-1.5981,0;-.5,1.366,0;-.5,2.366,0;0,1.866,0;-3.201,-1.8481,0;-3.384,-2.5311,0;-4.067,-2.3481,0;-.933,-.616,0;-.067,-1.116,0;-8.799,-6.5801,0;-7.933,-7.0801,0;-8,-.5981,0;-9,-.5981,0;-1,2.866,0;-2,2.866,0;-10.366,-5.5981,0;-10.366,-4.5981,0;-3.5,1,0;-4.5,1,0;-9.366,-5.5981,0;-4,-.5,0;-9,-2.5981,0;-1.5,.366,0;-6,-2.9641,0;-5.433,-1.9821,0;-9.933,-8.8122,0;-11.366,-5.5981,0;-3.5,2,0;-6.5,-4.4641,0;-11.299,-9.1782,0;-8,-1.5981,0;-2,1.866,0;-4.384,-.799,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7.366,-5.9641,0;-.25,1.299,0;-9.799,-3.8481,0;-2.75,-.433,0;-7.25,-2.1651,0;-4.75,-3.8971,0;-6,-.866,0;-10.116,-7.2631,0;-2.8349,-.9821,0;-1.25,-2.1651,0;

Duplicates CHEMBL110989_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110989_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110989_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110989_p7.sdf

Formula	C₄₂H₇₇N₉O₁₁
MW	884.12
InChIKey	BFRWQSGFUOULOH-MSPOZBRKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	140
Number_Heavy_Atoms	62
Number_Rings	0
Number_Bonds	139
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	10
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	2.08
logP	1.8271
PSA	317.97
MR	234.92
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-579.36275
PM7_Total_Energy_ev	-11126.59895
PM7_Electronic_Energy_ev	-167354.7857
PM7_Dipole_Debye	26.84863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-1.671
PM7_COSMO_Area_square_ang	734.64
PM7_COSMO_Volue_cubic_ang	1186.75
PM7_Electron_Affinity_ev	1.671
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	6.831
PM7_Global_Hardness_ev	3.4155
PM7_Global_Softness_ev	0.2927829014785536
PM7_Chemical_Potential_ev	-5.0865
PM7_Electronigativity_ev	5.0865
PM7_Back_Donation_Energy_ev	-0.853875
PM7_Electrophilicity_ev	3.787510210803689
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-azaniumylacetyl)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-butanoate
SMILES	C(=O)(C[NH3+])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)C[NH3+])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/h43-51H
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)/p+1/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:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNNOOOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s62;s43;/rC:;-8.866,-7.6962,0;-8.366,-5.0981,0;-5,0,0;-8.5,-3.5981,0;-2.5,.866,0;-7,-3.4641,0;-4.5,-2.5981,0;-11.2321,-8.0622,0;-8.5,.4019,0;-1.5,3.866,0;-11.366,-4.0981,0;-12.366,-5.0981,0;-5,2,0;-4,3,0;-5,-4.4641,0;-6,-5.4641,0;-10,-9.9282,0;-11.366,-10.2942,0;-9.5,-1.5981,0;-.5,1.866,0;-3.634,-2.0981,0;-.5,-.866,0;-8.366,-6.8301,0;-8.5,-.5981,0;-1.5,2.866,0;-10.366,-5.0981,0;-4,1,0;-9.366,-5.0981,0;-4,0,0;-8.5,-2.5981,0;-1.5,.866,0;-6,-3.4641,0;-5,-1.7321,0;-10.366,-8.5622,0;-11.366,-5.0981,0;-4,2,0;-6,-4.4641,0;-10.866,-9.4282,0;-8.5,-1.5981,0;-1.5,1.866,0;-4.134,-1.2321,0;-1,-1.7321,0;-7.866,-5.9641,0;-.5,.866,0;-9.366,-4.0981,0;-3,0,0;-7.5,-2.5981,0;-5,-3.4641,0;-5.5,-.866,0;-9.866,-7.6962,0;1,0,0;-8.366,-8.5622,0;-7.866,-4.232,0;-5.5,.866,0;-7.634,-4.0981,0;-3,1.7321,0;-7.5,-4.3301,0;-3.5,-2.5981,0;-12.0981,-8.5622,0;-11.2321,-7.0622,0;-3.2679,-.7321,0;-9,.4019,0;-8,.4019,0;-8.5,.9019,0;-2,3.866,0;-1,3.866,0;-1.5,4.366,0;-11.866,-4.0981,0;-10.866,-4.0981,0;-11.366,-3.5981,0;-12.366,-4.5981,0;-12.366,-5.5981,0;-12.866,-5.0981,0;-5,1.5,0;-5,2.5,0;-5.5,2,0;-4.5,3,0;-3.5,3,0;-4,3.5,0;-5,-3.9641,0;-5,-4.9641,0;-4.5,-4.4641,0;-5.5,-5.4641,0;-6.5,-5.4641,0;-6,-5.9641,0;-9.75,-9.4952,0;-10.25,-10.3612,0;-9.567,-10.1782,0;-10.933,-10.5442,0;-11.799,-10.0442,0;-11.616,-10.7272,0;-9.5,-1.0981,0;-9.5,-2.0981,0;-10,-1.5981,0;-.5,1.366,0;-.5,2.366,0;0,1.866,0;-3.201,-1.8481,0;-3.384,-2.5311,0;-4.067,-2.3481,0;-.933,-.616,0;-.067,-1.116,0;-8.799,-6.5801,0;-7.933,-7.0801,0;-8,-.5981,0;-9,-.5981,0;-1,2.866,0;-2,2.866,0;-10.366,-5.5981,0;-10.366,-4.5981,0;-3.5,1,0;-4.5,1,0;-9.366,-5.5981,0;-4,-.5,0;-9,-2.5981,0;-1.5,.366,0;-6,-2.9641,0;-5.433,-1.9821,0;-9.933,-8.8122,0;-11.366,-5.5981,0;-3.5,2,0;-6.5,-4.4641,0;-11.299,-9.1782,0;-8,-1.5981,0;-2,1.866,0;-4.384,-.799,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7.366,-5.9641,0;-.25,1.299,0;-9.799,-3.8481,0;-2.75,-.433,0;-7.25,-2.1651,0;-4.75,-3.8971,0;-6,-.866,0;-10.116,-7.2631,0;-2.8349,-.9821,0;-1.25,-2.1651,0;
Duplicates	CHEMBL110989_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110989_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110989_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110989_p7.sdf