CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191822_s0_p0 (2534161)

Formula C₂₉H₄₃N₉O₄

MW 581.72

InChIKey QOSJXGREABDKNM-JQASZHEKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 86

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.83

logP 3.7314

PSA 244.33

MR 160.931

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.43861

PM7_Total_Energy_ev -7001.24412

PM7_Electronic_Energy_ev -77432.12813

PM7_Dipole_Debye 8.01286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 552.27

PM7_COSMO_Volue_cubic_ang 743.35

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 2.3966551431344008

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-1-[(4-aminophenyl)methyl]-2-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]amino]-2-oxo-ethyl]-2-[(2-phenylacetyl)amino]hexanamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)Cc2ccc(cc2)N)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)Cc1ccc(cc1)N)NC(=O)Cc1ccccc1

InChI 1/C29H43N9O4/c30-15-5-4-9-23(36-25(39)18-19-7-2-1-3-8-19)27(41)38-24(17-20-11-13-21(31)14-12-20)28(42)37-22(26(32)40)10-6-16-35-29(33)34/h1-3,7-8,11-14,22-24H,4-6,9-10,15-18,30-31H2,(H2,32,40)(H,36,39)(H,37,42)(H,38,41)(H4,33,34,35)/f/h33,35-38H,32,34H2

InChI_3D 1S/C29H43N9O4/c30-15-5-4-9-23(36-25(39)18-19-7-2-1-3-8-19)27(41)38-24(17-20-11-13-21(31)14-12-20)28(42)37-22(26(32)40)10-6-16-35-29(33)34/h1-3,7-8,11-14,22-24H,4-6,9-10,15-18,30-31H2,(H2,32,40)(H,36,39)(H,37,42)(H,38,41)(H4,33,34,35)/t22-,23-,24-/m0/s1

AuxInfo 1/1/N:1,2,3,20,21,22,4,5,23,24,6,7,8,9,25,26,19,18,10,11,12,27,29,28,13,14,16,15,17,34,31,32,30,33,38,35,36,37,39,40,42,41/E:(2,3)(7,8)(11,12)(13,14)(33,34)/F:m/E:(2,3)(7,8)(11,12)(13,14)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10s13;s11;;s20;;s20;s22;s21;s22;s14s24;s15s19;s16s23;w17;s12;s14;s17;s25;s13s29;s15s27;s16s28;s17s26;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6135,4.5089,0;-5.6135,6.2439,0;-6.6187,4.5089,0;-6.6187,6.2439,0;0,2.0104,0;-5.116,5.3764,0;-7.1264,5.3764,0;0,4.0104,0;-5.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;-2.366,12.3764,0;0,3.0104,0;-3.366,5.3764,0;.134,6.5104,0;.134,7.5104,0;-3.2321,9.8764,0;.134,5.5104,0;-3.2321,8.8764,0;.134,8.5104,0;-3.2321,10.8764,0;-4.2321,8.8764,0;-3.366,6.3764,0;-.866,5.5104,0;-1.5,11.8764,0;-8.1264,5.3764,0;-5.7321,9.7425,0;-2.366,13.3764,0;.134,9.5104,0;-.866,4.5104,0;-4.2321,7.8764,0;-2.366,6.3764,0;-3.2321,11.8764,0;.866,4.5104,0;-5.7321,8.0104,0;-2.5,7.8764,0;-2.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3629,4.0763,0;-5.3629,6.6766,0;-6.8674,4.0752,0;-6.8674,6.6777,0;-.5,3.0104,0;.5,3.0104,0;-2.866,5.3764,0;-3.366,4.8764,0;-.366,6.5104,0;.634,6.5104,0;-.366,7.5104,0;.634,7.5104,0;-2.7321,9.8764,0;-3.7321,9.8764,0;.134,5.0104,0;.634,5.5104,0;-3.2321,8.3764,0;-2.7321,8.8764,0;-.366,8.5104,0;.634,8.5104,0;-2.7321,10.8764,0;-3.7321,10.8764,0;-4.2321,9.3764,0;-3.866,6.3764,0;-.866,6.0104,0;-1.5,11.3764,0;-8.3764,5.8094,0;-8.3764,4.9434,0;-5.4821,10.1755,0;-6.2321,9.7425,0;-2.799,13.6264,0;-1.933,13.6264,0;-.299,9.7604,0;.567,9.7604,0;-1.299,4.2604,0;-4.6651,7.6264,0;-2.116,6.8094,0;-3.6651,12.1264,0;

Duplicates CHEMBL5191822_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191822_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191822_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191822_s0_p0.sdf

Formula	C₂₉H₄₃N₉O₄
MW	581.72
InChIKey	QOSJXGREABDKNM-JQASZHEKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	86
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.83
logP	3.7314
PSA	244.33
MR	160.931
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.43861
PM7_Total_Energy_ev	-7001.24412
PM7_Electronic_Energy_ev	-77432.12813
PM7_Dipole_Debye	8.01286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	552.27
PM7_COSMO_Volue_cubic_ang	743.35
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	2.3966551431344008
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-1-[(4-aminophenyl)methyl]-2-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]amino]-2-oxo-ethyl]-2-[(2-phenylacetyl)amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)Cc2ccc(cc2)N)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)Cc1ccc(cc1)N)NC(=O)Cc1ccccc1
InChI	1/C29H43N9O4/c30-15-5-4-9-23(36-25(39)18-19-7-2-1-3-8-19)27(41)38-24(17-20-11-13-21(31)14-12-20)28(42)37-22(26(32)40)10-6-16-35-29(33)34/h1-3,7-8,11-14,22-24H,4-6,9-10,15-18,30-31H2,(H2,32,40)(H,36,39)(H,37,42)(H,38,41)(H4,33,34,35)/f/h33,35-38H,32,34H2
InChI_3D	1S/C29H43N9O4/c30-15-5-4-9-23(36-25(39)18-19-7-2-1-3-8-19)27(41)38-24(17-20-11-13-21(31)14-12-20)28(42)37-22(26(32)40)10-6-16-35-29(33)34/h1-3,7-8,11-14,22-24H,4-6,9-10,15-18,30-31H2,(H2,32,40)(H,36,39)(H,37,42)(H,38,41)(H4,33,34,35)/t22-,23-,24-/m0/s1
AuxInfo	1/1/N:1,2,3,20,21,22,4,5,23,24,6,7,8,9,25,26,19,18,10,11,12,27,29,28,13,14,16,15,17,34,31,32,30,33,38,35,36,37,39,40,42,41/E:(2,3)(7,8)(11,12)(13,14)(33,34)/F:m/E:(2,3)(7,8)(11,12)(13,14)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10s13;s11;;s20;;s20;s22;s21;s22;s14s24;s15s19;s16s23;w17;s12;s14;s17;s25;s13s29;s15s27;s16s28;s17s26;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6135,4.5089,0;-5.6135,6.2439,0;-6.6187,4.5089,0;-6.6187,6.2439,0;0,2.0104,0;-5.116,5.3764,0;-7.1264,5.3764,0;0,4.0104,0;-5.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;-2.366,12.3764,0;0,3.0104,0;-3.366,5.3764,0;.134,6.5104,0;.134,7.5104,0;-3.2321,9.8764,0;.134,5.5104,0;-3.2321,8.8764,0;.134,8.5104,0;-3.2321,10.8764,0;-4.2321,8.8764,0;-3.366,6.3764,0;-.866,5.5104,0;-1.5,11.8764,0;-8.1264,5.3764,0;-5.7321,9.7425,0;-2.366,13.3764,0;.134,9.5104,0;-.866,4.5104,0;-4.2321,7.8764,0;-2.366,6.3764,0;-3.2321,11.8764,0;.866,4.5104,0;-5.7321,8.0104,0;-2.5,7.8764,0;-2.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3629,4.0763,0;-5.3629,6.6766,0;-6.8674,4.0752,0;-6.8674,6.6777,0;-.5,3.0104,0;.5,3.0104,0;-2.866,5.3764,0;-3.366,4.8764,0;-.366,6.5104,0;.634,6.5104,0;-.366,7.5104,0;.634,7.5104,0;-2.7321,9.8764,0;-3.7321,9.8764,0;.134,5.0104,0;.634,5.5104,0;-3.2321,8.3764,0;-2.7321,8.8764,0;-.366,8.5104,0;.634,8.5104,0;-2.7321,10.8764,0;-3.7321,10.8764,0;-4.2321,9.3764,0;-3.866,6.3764,0;-.866,6.0104,0;-1.5,11.3764,0;-8.3764,5.8094,0;-8.3764,4.9434,0;-5.4821,10.1755,0;-6.2321,9.7425,0;-2.799,13.6264,0;-1.933,13.6264,0;-.299,9.7604,0;.567,9.7604,0;-1.299,4.2604,0;-4.6651,7.6264,0;-2.116,6.8094,0;-3.6651,12.1264,0;
Duplicates	CHEMBL5191822_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191822_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191822_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191822_s0_p0.sdf