CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189983_s0_p0 (2532134)

Formula C₃₂H₄₉N₉O₄

MW 623.8

InChIKey XKXDSHBFXADAOI-DWUDOYEBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 95

Rotat_Bonds 25

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.62

logP 4.8216

PSA 244.33

MR 174.604

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.23171

PM7_Total_Energy_ev -7450.51327

PM7_Electronic_Energy_ev -85036.46091

PM7_Dipole_Debye 6.04026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 613.57

PM7_COSMO_Volue_cubic_ang 820.83

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -4.4515

PM7_Electronigativity_ev 4.4515

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 2.3370506250737115

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]carbamoyl]pentyl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide

SMILES c1ccc(cc1)c2ccc(cc2)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCCN)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCCCN)NC(=O)Cc1ccc(cc1)c1ccccc1

InChI 1/C32H49N9O4/c33-18-6-4-11-26(39-28(42)21-22-14-16-24(17-15-22)23-9-2-1-3-10-23)30(44)41-27(12-5-7-19-34)31(45)40-25(29(35)43)13-8-20-38-32(36)37/h1-3,9-10,14-17,25-27H,4-8,11-13,18-21,33-34H2,(H2,35,43)(H,39,42)(H,40,45)(H,41,44)(H4,36,37,38)/f/h36,38-41H,35,37H2

InChI_3D 1S/C32H49N9O4/c33-18-6-4-11-26(39-28(42)21-22-14-16-24(17-15-22)23-9-2-1-3-10-23)30(44)41-27(12-5-7-19-34)31(45)40-25(29(35)43)13-8-20-38-32(36)37/h1-3,9-10,14-17,25-27H,4-8,11-13,18-21,33-34H2,(H2,35,43)(H,39,42)(H,40,45)(H,41,44)(H4,36,37,38)/t25-,26-,27-/m0/s1

AuxInfo 1/1/N:1,2,3,20,19,22,21,23,4,5,25,24,26,8,9,6,7,28,27,29,18,12,10,11,30,32,31,13,14,16,15,17,37,36,34,33,35,41,38,39,40,42,43,45,44/E:(2,3)(9,10)(14,15)(16,17)(36,37)/F:m/E:(2,3)(9,10)(14,15)(16,17)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;s12s13;;;s19;s20;;s19;s20;s23;s21;s22;s23;s14s26;s15s24;s16s25;w17;s14;s17;s27;s28;s13s32;s15s30;s16s31;s17s29;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;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,7.0208,0;6.866,8.5208,0;4.366,9.3868,0;1.866,8.5208,0;5,4.0208,0;0,6.0208,0;3.366,11.3868,0;-.134,9.5208,0;3.366,12.3868,0;-.134,10.5208,0;5.866,6.5208,0;3.366,10.3868,0;-.134,8.5208,0;5.866,7.5208,0;3.366,13.3868,0;-.134,11.5208,0;5.866,5.5208,0;5.866,8.5208,0;3.366,9.3868,0;.866,8.5208,0;5,3.0208,0;7.366,9.3868,0;4.134,4.5208,0;3.366,14.3868,0;-.134,12.5208,0;.866,7.5208,0;4.866,8.5208,0;2.366,9.3868,0;5.866,4.5208,0;-.866,7.5208,0;7.366,7.6548,0;4.866,10.2529,0;2.366,7.6548,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.5,6.0208,0;.5,6.0208,0;2.866,11.3868,0;3.866,11.3868,0;.366,9.5208,0;-.634,9.5208,0;3.866,12.3868,0;2.866,12.3868,0;-.634,10.5208,0;.366,10.5208,0;5.366,6.5208,0;6.366,6.5208,0;2.866,10.3868,0;3.866,10.3868,0;-.134,8.0208,0;-.634,8.5208,0;6.366,7.5208,0;5.366,7.5208,0;3.866,13.3868,0;2.866,13.3868,0;-.634,11.5208,0;.366,11.5208,0;5.366,5.5208,0;6.366,5.5208,0;5.866,9.0208,0;3.366,8.8868,0;.866,9.0208,0;5.433,2.7708,0;7.116,9.8198,0;7.866,9.3868,0;3.701,4.2708,0;4.134,5.0208,0;3.799,14.6368,0;2.933,14.6368,0;-.567,12.7708,0;.299,12.7708,0;1.299,7.2708,0;4.616,8.0878,0;2.116,9.8198,0;6.299,4.2708,0;

Duplicates CHEMBL5189983_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189983_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189983_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189983_s0_p0.sdf

Formula	C₃₂H₄₉N₉O₄
MW	623.8
InChIKey	XKXDSHBFXADAOI-DWUDOYEBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	95
Rotat_Bonds	25
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.62
logP	4.8216
PSA	244.33
MR	174.604
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.23171
PM7_Total_Energy_ev	-7450.51327
PM7_Electronic_Energy_ev	-85036.46091
PM7_Dipole_Debye	6.04026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	613.57
PM7_COSMO_Volue_cubic_ang	820.83
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-4.4515
PM7_Electronigativity_ev	4.4515
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	2.3370506250737115
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]carbamoyl]pentyl]-2-[[2-(4-phenylphenyl)acetyl]amino]hexanamide
SMILES	c1ccc(cc1)c2ccc(cc2)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCCCN)NC(=O)Cc1ccc(cc1)c1ccccc1
InChI	1/C32H49N9O4/c33-18-6-4-11-26(39-28(42)21-22-14-16-24(17-15-22)23-9-2-1-3-10-23)30(44)41-27(12-5-7-19-34)31(45)40-25(29(35)43)13-8-20-38-32(36)37/h1-3,9-10,14-17,25-27H,4-8,11-13,18-21,33-34H2,(H2,35,43)(H,39,42)(H,40,45)(H,41,44)(H4,36,37,38)/f/h36,38-41H,35,37H2
InChI_3D	1S/C32H49N9O4/c33-18-6-4-11-26(39-28(42)21-22-14-16-24(17-15-22)23-9-2-1-3-10-23)30(44)41-27(12-5-7-19-34)31(45)40-25(29(35)43)13-8-20-38-32(36)37/h1-3,9-10,14-17,25-27H,4-8,11-13,18-21,33-34H2,(H2,35,43)(H,39,42)(H,40,45)(H,41,44)(H4,36,37,38)/t25-,26-,27-/m0/s1
AuxInfo	1/1/N:1,2,3,20,19,22,21,23,4,5,25,24,26,8,9,6,7,28,27,29,18,12,10,11,30,32,31,13,14,16,15,17,37,36,34,33,35,41,38,39,40,42,43,45,44/E:(2,3)(9,10)(14,15)(16,17)(36,37)/F:m/E:(2,3)(9,10)(14,15)(16,17)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;s12s13;;;s19;s20;;s19;s20;s23;s21;s22;s23;s14s26;s15s24;s16s25;w17;s14;s17;s27;s28;s13s32;s15s30;s16s31;s17s29;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;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,7.0208,0;6.866,8.5208,0;4.366,9.3868,0;1.866,8.5208,0;5,4.0208,0;0,6.0208,0;3.366,11.3868,0;-.134,9.5208,0;3.366,12.3868,0;-.134,10.5208,0;5.866,6.5208,0;3.366,10.3868,0;-.134,8.5208,0;5.866,7.5208,0;3.366,13.3868,0;-.134,11.5208,0;5.866,5.5208,0;5.866,8.5208,0;3.366,9.3868,0;.866,8.5208,0;5,3.0208,0;7.366,9.3868,0;4.134,4.5208,0;3.366,14.3868,0;-.134,12.5208,0;.866,7.5208,0;4.866,8.5208,0;2.366,9.3868,0;5.866,4.5208,0;-.866,7.5208,0;7.366,7.6548,0;4.866,10.2529,0;2.366,7.6548,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.5,6.0208,0;.5,6.0208,0;2.866,11.3868,0;3.866,11.3868,0;.366,9.5208,0;-.634,9.5208,0;3.866,12.3868,0;2.866,12.3868,0;-.634,10.5208,0;.366,10.5208,0;5.366,6.5208,0;6.366,6.5208,0;2.866,10.3868,0;3.866,10.3868,0;-.134,8.0208,0;-.634,8.5208,0;6.366,7.5208,0;5.366,7.5208,0;3.866,13.3868,0;2.866,13.3868,0;-.634,11.5208,0;.366,11.5208,0;5.366,5.5208,0;6.366,5.5208,0;5.866,9.0208,0;3.366,8.8868,0;.866,9.0208,0;5.433,2.7708,0;7.116,9.8198,0;7.866,9.3868,0;3.701,4.2708,0;4.134,5.0208,0;3.799,14.6368,0;2.933,14.6368,0;-.567,12.7708,0;.299,12.7708,0;1.299,7.2708,0;4.616,8.0878,0;2.116,9.8198,0;6.299,4.2708,0;
Duplicates	CHEMBL5189983_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189983_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189983_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189983_s0_p0.sdf