CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186677_s0_p0 (2528546)

Formula C₃₁H₄₇N₉O₅

MW 625.77

InChIKey GXZHZFYQTCYASG-LRVOGNLGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 93

Rotat_Bonds 25

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.09

logP 3.6058

PSA 253.56

MR 170.533

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.37228

PM7_Total_Energy_ev -7595.43467

PM7_Electronic_Energy_ev -84748.49492

PM7_Dipole_Debye 8.30096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev 0.084

PM7_COSMO_Area_square_ang 623.86

PM7_COSMO_Volue_cubic_ang 809.21

PM7_Electron_Affinity_ev -0.084

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 9.008

PM7_Global_Hardness_ev 4.504

PM7_Global_Softness_ev 0.22202486678507993

PM7_Chemical_Potential_ev -4.42

PM7_Electronigativity_ev 4.42

PM7_Back_Donation_Energy_ev -1.126

PM7_Electrophilicity_ev 2.168783303730018

OPENEYE_Name (2~{S})-6-amino-2-[[(2~{S})-3-[4-(2-aminoethoxy)phenyl]-2-[(2-phenylacetyl)amino]propanoyl]amino]-~{N}-[(1~{S})-1-carbamoyl-4-guanidino-butyl]hexanamide

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

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

InChI 1/C31H47N9O5/c32-15-5-4-9-25(29(43)39-24(28(34)42)10-6-17-37-31(35)36)40-30(44)26(38-27(41)20-21-7-2-1-3-8-21)19-22-11-13-23(14-12-22)45-18-16-33/h1-3,7-8,11-14,24-26H,4-6,9-10,15-20,32-33H2,(H2,34,42)(H,38,41)(H,39,43)(H,40,44)(H4,35,36,37)/f/h35,37-40H,34,36H2

InChI_3D 1S/C31H47N9O5/c32-15-5-4-9-25(29(43)39-24(28(34)42)10-6-17-37-31(35)36)40-30(44)26(38-27(41)20-21-7-2-1-3-8-21)19-22-11-13-23(14-12-22)45-18-16-33/h1-3,7-8,11-14,24-26H,4-6,9-10,15-20,32-33H2,(H2,34,42)(H,38,41)(H,39,43)(H,40,44)(H4,35,36,37)/t24-,25-,26-/m0/s1

AuxInfo 1/1/N:1,2,3,20,21,22,4,5,23,24,6,7,8,9,25,27,26,28,19,18,10,11,12,29,31,30,13,14,16,15,17,35,36,33,32,34,40,37,38,39,41,42,44,43,45/E:(2,3)(7,8)(11,12)(13,14)(35,36)/F:m/E:(2,3)(7,8)(11,12)(13,14)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10s13;s11;;s20;;s20;s22;s21;s22;;s27;s14s24;s15s19;s16s23;w17;s14;s17;s25;s27;s13s30;s16s29;s15s31;s17s26;d13;d14;d15;d16;s12s28;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;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.0015,7.7579,0;-.7335,7.7579,0;1.0015,8.7631,0;-.7335,8.7631,0;0,2.0104,0;.134,7.2604,0;.134,9.2708,0;0,4.0104,0;-5.2321,8.8764,0;-1.866,5.5104,0;-3.366,7.3764,0;-5.0981,13.3764,0;0,3.0104,0;.134,5.5104,0;-4.366,5.3764,0;-5.366,5.3764,0;-4.2321,10.8764,0;-3.366,5.3764,0;-4.2321,9.8764,0;-6.366,5.3764,0;-4.2321,11.8764,0;1.866,11.2708,0;1,10.7708,0;-4.2321,8.8764,0;-.866,5.5104,0;-3.366,6.3764,0;-5.9641,12.8764,0;-5.7321,8.0104,0;-5.0981,14.3764,0;-7.366,5.3764,0;2.7321,11.7708,0;-.866,4.5104,0;-4.2321,7.8764,0;-2.366,6.3764,0;-4.2321,12.8764,0;.866,4.5104,0;-5.7321,9.7425,0;-2.366,4.6444,0;-2.5,7.8764,0;.134,10.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4341,7.5073,0;-1.1662,7.5073,0;1.4352,9.0118,0;-1.1673,9.0118,0;-.5,3.0104,0;.5,3.0104,0;.134,5.0104,0;.634,5.5104,0;-4.366,5.8764,0;-4.366,4.8764,0;-5.366,4.8764,0;-5.366,5.8764,0;-4.7321,10.8764,0;-3.7321,10.8764,0;-2.866,5.3764,0;-3.366,4.8764,0;-3.7321,9.8764,0;-4.7321,9.8764,0;-6.366,4.8764,0;-6.366,5.8764,0;-4.7321,11.8764,0;-3.7321,11.8764,0;2.116,10.8378,0;1.616,11.7038,0;.75,11.2038,0;1.25,10.3378,0;-3.7321,8.8764,0;-.866,6.0104,0;-3.866,6.3764,0;-5.9641,12.3764,0;-5.4821,7.5774,0;-6.2321,8.0104,0;-4.6651,14.6264,0;-5.5311,14.6264,0;-7.616,4.9434,0;-7.616,5.8094,0;3.1651,11.5208,0;2.7321,12.2708,0;-1.299,4.2604,0;-4.6651,7.6264,0;-2.116,6.8094,0;-3.799,13.1264,0;

Duplicates CHEMBL5186677_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186677_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186677_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186677_s0_p0.sdf

Formula	C₃₁H₄₇N₉O₅
MW	625.77
InChIKey	GXZHZFYQTCYASG-LRVOGNLGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	93
Rotat_Bonds	25
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.09
logP	3.6058
PSA	253.56
MR	170.533
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.37228
PM7_Total_Energy_ev	-7595.43467
PM7_Electronic_Energy_ev	-84748.49492
PM7_Dipole_Debye	8.30096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	0.084
PM7_COSMO_Area_square_ang	623.86
PM7_COSMO_Volue_cubic_ang	809.21
PM7_Electron_Affinity_ev	-0.084
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	9.008
PM7_Global_Hardness_ev	4.504
PM7_Global_Softness_ev	0.22202486678507993
PM7_Chemical_Potential_ev	-4.42
PM7_Electronigativity_ev	4.42
PM7_Back_Donation_Energy_ev	-1.126
PM7_Electrophilicity_ev	2.168783303730018
OPENEYE_Name	(2~{S})-6-amino-2-[[(2~{S})-3-[4-(2-aminoethoxy)phenyl]-2-[(2-phenylacetyl)amino]propanoyl]amino]-~{N}-[(1~{S})-1-carbamoyl-4-guanidino-butyl]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCCN)Cc2ccc(cc2)OCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(cc1)OCCN)NC(=O)Cc1ccccc1
InChI	1/C31H47N9O5/c32-15-5-4-9-25(29(43)39-24(28(34)42)10-6-17-37-31(35)36)40-30(44)26(38-27(41)20-21-7-2-1-3-8-21)19-22-11-13-23(14-12-22)45-18-16-33/h1-3,7-8,11-14,24-26H,4-6,9-10,15-20,32-33H2,(H2,34,42)(H,38,41)(H,39,43)(H,40,44)(H4,35,36,37)/f/h35,37-40H,34,36H2
InChI_3D	1S/C31H47N9O5/c32-15-5-4-9-25(29(43)39-24(28(34)42)10-6-17-37-31(35)36)40-30(44)26(38-27(41)20-21-7-2-1-3-8-21)19-22-11-13-23(14-12-22)45-18-16-33/h1-3,7-8,11-14,24-26H,4-6,9-10,15-20,32-33H2,(H2,34,42)(H,38,41)(H,39,43)(H,40,44)(H4,35,36,37)/t24-,25-,26-/m0/s1
AuxInfo	1/1/N:1,2,3,20,21,22,4,5,23,24,6,7,8,9,25,27,26,28,19,18,10,11,12,29,31,30,13,14,16,15,17,35,36,33,32,34,40,37,38,39,41,42,44,43,45/E:(2,3)(7,8)(11,12)(13,14)(35,36)/F:m/E:(2,3)(7,8)(11,12)(13,14)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10s13;s11;;s20;;s20;s22;s21;s22;;s27;s14s24;s15s19;s16s23;w17;s14;s17;s25;s27;s13s30;s16s29;s15s31;s17s26;d13;d14;d15;d16;s12s28;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;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.0015,7.7579,0;-.7335,7.7579,0;1.0015,8.7631,0;-.7335,8.7631,0;0,2.0104,0;.134,7.2604,0;.134,9.2708,0;0,4.0104,0;-5.2321,8.8764,0;-1.866,5.5104,0;-3.366,7.3764,0;-5.0981,13.3764,0;0,3.0104,0;.134,5.5104,0;-4.366,5.3764,0;-5.366,5.3764,0;-4.2321,10.8764,0;-3.366,5.3764,0;-4.2321,9.8764,0;-6.366,5.3764,0;-4.2321,11.8764,0;1.866,11.2708,0;1,10.7708,0;-4.2321,8.8764,0;-.866,5.5104,0;-3.366,6.3764,0;-5.9641,12.8764,0;-5.7321,8.0104,0;-5.0981,14.3764,0;-7.366,5.3764,0;2.7321,11.7708,0;-.866,4.5104,0;-4.2321,7.8764,0;-2.366,6.3764,0;-4.2321,12.8764,0;.866,4.5104,0;-5.7321,9.7425,0;-2.366,4.6444,0;-2.5,7.8764,0;.134,10.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4341,7.5073,0;-1.1662,7.5073,0;1.4352,9.0118,0;-1.1673,9.0118,0;-.5,3.0104,0;.5,3.0104,0;.134,5.0104,0;.634,5.5104,0;-4.366,5.8764,0;-4.366,4.8764,0;-5.366,4.8764,0;-5.366,5.8764,0;-4.7321,10.8764,0;-3.7321,10.8764,0;-2.866,5.3764,0;-3.366,4.8764,0;-3.7321,9.8764,0;-4.7321,9.8764,0;-6.366,4.8764,0;-6.366,5.8764,0;-4.7321,11.8764,0;-3.7321,11.8764,0;2.116,10.8378,0;1.616,11.7038,0;.75,11.2038,0;1.25,10.3378,0;-3.7321,8.8764,0;-.866,6.0104,0;-3.866,6.3764,0;-5.9641,12.3764,0;-5.4821,7.5774,0;-6.2321,8.0104,0;-4.6651,14.6264,0;-5.5311,14.6264,0;-7.616,4.9434,0;-7.616,5.8094,0;3.1651,11.5208,0;2.7321,12.2708,0;-1.299,4.2604,0;-4.6651,7.6264,0;-2.116,6.8094,0;-3.799,13.1264,0;
Duplicates	CHEMBL5186677_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186677_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186677_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186677_s0_p0.sdf