CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103939_p0 (4058)

Formula C₃₇H₆₁N₉O₁₀

MW 791.94

InChIKey CZSWAWHVJSOYMB-ICNDDBADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 56

Number_Rings 1

Number_Bonds 117

Rotat_Bonds 32

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 19

HB_Donor 11

HB_Acceptor 10

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -3.36

logP 2.4851

PSA 327.26

MR 206.581

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -509.74468

PM7_Total_Energy_ev -10002.01866

PM7_Electronic_Energy_ev -135841.06243

PM7_Dipole_Debye 7.67337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.328

PM7_LUMO_Energy_ev 0.291

PM7_COSMO_Area_square_ang 674.09

PM7_COSMO_Volue_cubic_ang 1026.54

PM7_Electron_Affinity_ev -0.291

PM7_Ionization_Energy_ev 8.328

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -4.0185

PM7_Electronigativity_ev 4.0185

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 1.8735749216846502

OPENEYE_Name (3~{S})-3-amino-4-[[(1~{S},2~{R})-1-[[(1~{S})-1-[(4-aminophenyl)methyl]-2-[[(1~{S})-1-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-4-methyl-pentyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-4-oxo-butanoic acid

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCC(C)C)CC(C)C)C(C)C)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)N)N

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)N)CCC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(=O)O)N)Cc1ccc(cc1)N)C

InChI 1/C37H61N9O10/c1-18(2)8-13-25(32(40)51)43-34(53)26(14-19(3)4)42-28(48)17-41-36(55)30(20(5)6)45-35(54)27(15-22-9-11-23(38)12-10-22)44-37(56)31(21(7)47)46-33(52)24(39)16-29(49)50/h9-12,18-21,24-27,30-31,47H,8,13-17,38-39H2,1-7H3,(H2,40,51)(H,41,55)(H,42,48)(H,43,53)(H,44,56)(H,45,54)(H,46,52)(H,49,50)/f/h41-46,49H,40H2

InChI_3D 1S/C37H61N9O10/c1-18(2)8-13-25(32(40)51)43-34(53)26(14-19(3)4)42-28(48)17-41-36(55)30(20(5)6)45-35(54)27(15-22-9-11-23(38)12-10-22)44-37(56)31(21(7)47)46-33(52)24(39)16-29(49)50/h9-12,18-21,24-27,30-31,47H,8,13-17,38-39H2,1-7H3,(H2,40,51)(H,41,55)(H,42,48)(H,43,53)(H,44,56)(H,45,54)(H,46,52)(H,49,50)/t21-,24+,25+,26+,27+,30+,31+/m1/s1

AuxInfo 1/1/N:15,16,17,18,19,20,21,26,1,2,3,4,25,27,22,24,23,34,35,36,37,5,6,31,28,32,30,7,14,29,33,8,11,12,10,9,13,38,40,39,41,42,43,45,44,46,56,47,54,55,48,51,52,50,49,53/E:(1,2)(3,4)(5,6)(9,10)(11,12)(49,50)/F:15,16,17,18,19,20,21,26,1,2,3,4,25,27,22,24,23,34,35,36,37,5,6,31,28,32,30,7,14,29,33,8,11,12,10,9,13,38,40,39,41,42,43,45,44,46,56,47,55,54,48,51,52,50,49,53/E:(1,2)(3,4)(5,6)(9,10)(11,12)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;;;;s5;s7;s14;;s25;;s8s25;s9;s10s22;s11s24;s12s27;s13;s15s16s26;s17s18s27;s19s20s29;s21s33;s6;s8;s31;s9s23;s7s32;s12s28;s10s29;s13s30;s11s33;d7;d8;d9;d10;d11;d12;d13;d14;s14;s37;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s55;s56;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.7321,-1.2679,0;7.0981,2.0981,0;1.2321,-2.134,0;0,-3,0;-3.366,-4.366,0;5.2321,.5981,0;-1.5,-2.866,0;-3.366,-7.366,0;5.0981,5.0981,0;6.0981,6.0981,0;6.2321,-2.4019,0;5.2321,-3.4019,0;3.0981,-3.366,0;2.7321,-4.7321,0;-4.5,-2.866,0;0,-1,0;2.7321,-1.2679,0;-3.366,-6.366,0;6.0981,3.0981,0;6.0981,4.0981,0;5.2321,-1.4019,0;6.0981,2.0981,0;1.7321,-3,0;0,-2,0;-3.366,-5.366,0;5.2321,-.4019,0;-2.5,-2.866,0;6.0981,5.0981,0;5.2321,-2.4019,0;2.2321,-3.866,0;-3.5,-2.866,0;0,3.0104,0;7.5981,1.2321,0;-4.366,-5.366,0;1.7321,-1.2679,0;4.2321,-.4019,0;6.0981,1.0981,0;.866,-3.5,0;-1,-2,0;-2.5,-3.866,0;4.2321,-2.134,0;7.5981,2.9641,0;.2321,-2.134,0;-.866,-3.5,0;-4.2321,-3.866,0;4.366,1.0981,0;-1,-3.7321,0;-2.5,-7.866,0;-4.2321,-7.866,0;-3.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.0981,4.5981,0;5.0981,5.5981,0;4.5981,5.0981,0;6.5981,6.0981,0;5.5981,6.0981,0;6.0981,6.5981,0;6.2321,-2.9019,0;6.2321,-1.9019,0;6.7321,-2.4019,0;5.7321,-3.4019,0;4.7321,-3.4019,0;5.2321,-3.9019,0;3.3481,-3.799,0;2.8481,-2.933,0;3.5311,-3.116,0;3.1651,-4.4821,0;2.299,-4.9821,0;2.9821,-5.1651,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;.5,-1,0;-.5,-1,0;2.7321,-1.7679,0;2.7321,-.7679,0;-2.866,-6.366,0;-3.866,-6.366,0;5.5981,3.0981,0;6.5981,3.0981,0;5.5981,4.0981,0;6.5981,4.0981,0;5.7321,-1.4019,0;4.7321,-1.4019,0;5.5981,2.0981,0;2.1651,-2.75,0;.5,-2,0;-2.866,-5.366,0;5.7321,-.4019,0;-2.5,-2.366,0;6.5981,5.0981,0;4.7321,-2.4019,0;1.799,-4.116,0;-3.5,-3.366,0;-.433,3.2604,0;.433,3.2604,0;8.0981,1.2321,0;7.3481,.799,0;-4.616,-4.933,0;-4.616,-5.799,0;1.4821,-.8349,0;3.9821,.0311,0;6.5311,.8481,0;.866,-4,0;-1.25,-1.567,0;-2.067,-4.116,0;-4.2321,-8.366,0;-3.933,-1.616,0;

Duplicates CHEMBL103939_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103939_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103939_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103939_p0.sdf

Formula	C₃₇H₆₁N₉O₁₀
MW	791.94
InChIKey	CZSWAWHVJSOYMB-ICNDDBADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	56
Number_Rings	1
Number_Bonds	117
Rotat_Bonds	32
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	19
HB_Donor	11
HB_Acceptor	10
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-3.36
logP	2.4851
PSA	327.26
MR	206.581
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-509.74468
PM7_Total_Energy_ev	-10002.01866
PM7_Electronic_Energy_ev	-135841.06243
PM7_Dipole_Debye	7.67337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.328
PM7_LUMO_Energy_ev	0.291
PM7_COSMO_Area_square_ang	674.09
PM7_COSMO_Volue_cubic_ang	1026.54
PM7_Electron_Affinity_ev	-0.291
PM7_Ionization_Energy_ev	8.328
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-4.0185
PM7_Electronigativity_ev	4.0185
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	1.8735749216846502
OPENEYE_Name	(3~{S})-3-amino-4-[[(1~{S},2~{R})-1-[[(1~{S})-1-[(4-aminophenyl)methyl]-2-[[(1~{S})-1-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-4-methyl-pentyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-4-oxo-butanoic acid
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCC(C)C)CC(C)C)C(C)C)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)N)N
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N)CCC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(=O)O)N)Cc1ccc(cc1)N)C
InChI	1/C37H61N9O10/c1-18(2)8-13-25(32(40)51)43-34(53)26(14-19(3)4)42-28(48)17-41-36(55)30(20(5)6)45-35(54)27(15-22-9-11-23(38)12-10-22)44-37(56)31(21(7)47)46-33(52)24(39)16-29(49)50/h9-12,18-21,24-27,30-31,47H,8,13-17,38-39H2,1-7H3,(H2,40,51)(H,41,55)(H,42,48)(H,43,53)(H,44,56)(H,45,54)(H,46,52)(H,49,50)/f/h41-46,49H,40H2
InChI_3D	1S/C37H61N9O10/c1-18(2)8-13-25(32(40)51)43-34(53)26(14-19(3)4)42-28(48)17-41-36(55)30(20(5)6)45-35(54)27(15-22-9-11-23(38)12-10-22)44-37(56)31(21(7)47)46-33(52)24(39)16-29(49)50/h9-12,18-21,24-27,30-31,47H,8,13-17,38-39H2,1-7H3,(H2,40,51)(H,41,55)(H,42,48)(H,43,53)(H,44,56)(H,45,54)(H,46,52)(H,49,50)/t21-,24+,25+,26+,27+,30+,31+/m1/s1
AuxInfo	1/1/N:15,16,17,18,19,20,21,26,1,2,3,4,25,27,22,24,23,34,35,36,37,5,6,31,28,32,30,7,14,29,33,8,11,12,10,9,13,38,40,39,41,42,43,45,44,46,56,47,54,55,48,51,52,50,49,53/E:(1,2)(3,4)(5,6)(9,10)(11,12)(49,50)/F:15,16,17,18,19,20,21,26,1,2,3,4,25,27,22,24,23,34,35,36,37,5,6,31,28,32,30,7,14,29,33,8,11,12,10,9,13,38,40,39,41,42,43,45,44,46,56,47,55,54,48,51,52,50,49,53/E:(1,2)(3,4)(5,6)(9,10)(11,12)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;;;;s5;s7;s14;;s25;;s8s25;s9;s10s22;s11s24;s12s27;s13;s15s16s26;s17s18s27;s19s20s29;s21s33;s6;s8;s31;s9s23;s7s32;s12s28;s10s29;s13s30;s11s33;d7;d8;d9;d10;d11;d12;d13;d14;s14;s37;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s55;s56;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.7321,-1.2679,0;7.0981,2.0981,0;1.2321,-2.134,0;0,-3,0;-3.366,-4.366,0;5.2321,.5981,0;-1.5,-2.866,0;-3.366,-7.366,0;5.0981,5.0981,0;6.0981,6.0981,0;6.2321,-2.4019,0;5.2321,-3.4019,0;3.0981,-3.366,0;2.7321,-4.7321,0;-4.5,-2.866,0;0,-1,0;2.7321,-1.2679,0;-3.366,-6.366,0;6.0981,3.0981,0;6.0981,4.0981,0;5.2321,-1.4019,0;6.0981,2.0981,0;1.7321,-3,0;0,-2,0;-3.366,-5.366,0;5.2321,-.4019,0;-2.5,-2.866,0;6.0981,5.0981,0;5.2321,-2.4019,0;2.2321,-3.866,0;-3.5,-2.866,0;0,3.0104,0;7.5981,1.2321,0;-4.366,-5.366,0;1.7321,-1.2679,0;4.2321,-.4019,0;6.0981,1.0981,0;.866,-3.5,0;-1,-2,0;-2.5,-3.866,0;4.2321,-2.134,0;7.5981,2.9641,0;.2321,-2.134,0;-.866,-3.5,0;-4.2321,-3.866,0;4.366,1.0981,0;-1,-3.7321,0;-2.5,-7.866,0;-4.2321,-7.866,0;-3.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.0981,4.5981,0;5.0981,5.5981,0;4.5981,5.0981,0;6.5981,6.0981,0;5.5981,6.0981,0;6.0981,6.5981,0;6.2321,-2.9019,0;6.2321,-1.9019,0;6.7321,-2.4019,0;5.7321,-3.4019,0;4.7321,-3.4019,0;5.2321,-3.9019,0;3.3481,-3.799,0;2.8481,-2.933,0;3.5311,-3.116,0;3.1651,-4.4821,0;2.299,-4.9821,0;2.9821,-5.1651,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;.5,-1,0;-.5,-1,0;2.7321,-1.7679,0;2.7321,-.7679,0;-2.866,-6.366,0;-3.866,-6.366,0;5.5981,3.0981,0;6.5981,3.0981,0;5.5981,4.0981,0;6.5981,4.0981,0;5.7321,-1.4019,0;4.7321,-1.4019,0;5.5981,2.0981,0;2.1651,-2.75,0;.5,-2,0;-2.866,-5.366,0;5.7321,-.4019,0;-2.5,-2.366,0;6.5981,5.0981,0;4.7321,-2.4019,0;1.799,-4.116,0;-3.5,-3.366,0;-.433,3.2604,0;.433,3.2604,0;8.0981,1.2321,0;7.3481,.799,0;-4.616,-4.933,0;-4.616,-5.799,0;1.4821,-.8349,0;3.9821,.0311,0;6.5311,.8481,0;.866,-4,0;-1.25,-1.567,0;-2.067,-4.116,0;-4.2321,-8.366,0;-3.933,-1.616,0;
Duplicates	CHEMBL103939_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103939_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103939_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103939_p0.sdf