CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111745_s0 (12818)

Formula C₃₂H₄₃N₃O₄

MW 533.71

InChIKey PKBXRCQQXNGCNQ-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 19

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.36

logP 6.50588

PSA 108.29

MR 154.386

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.26002

PM7_Total_Energy_ev -6252.08786

PM7_Electronic_Energy_ev -64910.19612

PM7_Dipole_Debye 1.11544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 573.92

PM7_COSMO_Volue_cubic_ang 719.99

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -5.478

PM7_Electronigativity_ev 5.478

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 3.664934538348803

OPENEYE_Name ethyl (2~{S})-2-[[(3~{S})-3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-undecanoyl]amino]-3-phenyl-propanoate

SMILES C(#N)c1ccc(cc1)C(=O)NC(CCCCCCCC)C(C(=O)NC(C(=O)OCC)Cc2ccccc2)(C)C

Canonical_SMILES CCCCCCCC[C@@H](C(C(=O)N[C@H](C(=O)OCC)Cc1ccccc1)(C)C)NC(=O)c1ccc(cc1)C#N

InChI 1/C32H43N3O4/c1-5-7-8-9-10-14-17-28(35-29(36)26-20-18-25(23-33)19-21-26)32(3,4)31(38)34-27(30(37)39-6-2)22-24-15-12-11-13-16-24/h11-13,15-16,18-21,27-28H,5-10,14,17,22H2,1-4H3,(H,34,38)(H,35,36)/f/h34-35H

InChI_3D 1S/C32H43N3O4/c1-5-7-8-9-10-14-17-28(35-29(36)26-20-18-25(23-33)19-21-26)32(3,4)31(38)34-27(30(37)39-6-2)22-24-15-12-11-13-16-24/h11-13,15-16,18-21,27-28H,5-10,14,17,22H2,1-4H3,(H,34,38)(H,35,36)/t27-,28-/m0/s1

AuxInfo 1/1/N:17,18,19,20,22,29,23,24,25,26,2,3,4,27,9,10,28,5,6,7,8,21,1,13,11,12,30,31,14,16,15,32,33,35,34,36,38,37,39/E:(3,4)(12,13)(15,16)(18,19)(20,21)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;s12;;;;;;;s13;s17;s22;s23;s24;s25;s26;s27;s18;s16s21;s28;s15s19s20s31;t1;s14s31;s15s30;d14;d15;d16;s16s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s34;s35;/rC:-4.366,-.634,0;;-.8675,.4975,0;.8675,.4975,0;-3.4985,.8635,0;-5.2335,.8635,0;-3.4985,1.8687,0;-5.2335,1.8687,0;-.8675,1.5027,0;.8675,1.5027,0;-4.366,.366,0;-4.366,2.3764,0;0,2.0104,0;-4.366,3.3764,0;-1.5,4.8764,0;1,4.0104,0;-4.5,11.8764,0;3.5,4.8764,0;-2.5,5.8764,0;-2.5,3.8764,0;0,3.0104,0;-4.5,10.8764,0;-4.5,9.8764,0;-4.5,8.8764,0;-4.5,7.8764,0;-4.5,6.8764,0;-4.5,5.8764,0;-4.5,4.8764,0;2.5,4.8764,0;0,4.0104,0;-3.5,4.8764,0;-2.5,4.8764,0;-4.366,-1.634,0;-3.5,3.8764,0;-1,4.0104,0;-5.2321,3.8764,0;-1,5.7425,0;1.5,3.1444,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0659,.6129,0;-5.6662,.6129,0;-3.0648,2.1174,0;-5.6673,2.1174,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,11.8764,0;-5,11.8764,0;-4.5,12.3764,0;3.5,5.3764,0;3.5,4.3764,0;4,4.8764,0;-2,5.8764,0;-3,5.8764,0;-2.5,6.3764,0;-3,3.8764,0;-2,3.8764,0;-2.5,3.3764,0;.5,3.0104,0;-.5,3.0104,0;-5,10.8764,0;-4,10.8764,0;-5,9.8764,0;-4,9.8764,0;-5,8.8764,0;-4,8.8764,0;-5,7.8764,0;-4,7.8764,0;-5,6.8764,0;-4,6.8764,0;-5,5.8764,0;-4,5.8764,0;-4.5,4.3764,0;-5,4.8764,0;2.5,4.3764,0;2.5,5.3764,0;0,4.5104,0;-3.5,5.3764,0;-3.067,3.6264,0;-1.25,3.5774,0;

Duplicates CHEMBL111745_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111745_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111745_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111745_s0.sdf

Formula	C₃₂H₄₃N₃O₄
MW	533.71
InChIKey	PKBXRCQQXNGCNQ-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	19
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.36
logP	6.50588
PSA	108.29
MR	154.386
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.26002
PM7_Total_Energy_ev	-6252.08786
PM7_Electronic_Energy_ev	-64910.19612
PM7_Dipole_Debye	1.11544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	573.92
PM7_COSMO_Volue_cubic_ang	719.99
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-5.478
PM7_Electronigativity_ev	5.478
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	3.664934538348803
OPENEYE_Name	ethyl (2~{S})-2-[[(3~{S})-3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-undecanoyl]amino]-3-phenyl-propanoate
SMILES	C(#N)c1ccc(cc1)C(=O)NC(CCCCCCCC)C(C(=O)NC(C(=O)OCC)Cc2ccccc2)(C)C
Canonical_SMILES	CCCCCCCC[C@@H](C(C(=O)N[C@H](C(=O)OCC)Cc1ccccc1)(C)C)NC(=O)c1ccc(cc1)C#N
InChI	1/C32H43N3O4/c1-5-7-8-9-10-14-17-28(35-29(36)26-20-18-25(23-33)19-21-26)32(3,4)31(38)34-27(30(37)39-6-2)22-24-15-12-11-13-16-24/h11-13,15-16,18-21,27-28H,5-10,14,17,22H2,1-4H3,(H,34,38)(H,35,36)/f/h34-35H
InChI_3D	1S/C32H43N3O4/c1-5-7-8-9-10-14-17-28(35-29(36)26-20-18-25(23-33)19-21-26)32(3,4)31(38)34-27(30(37)39-6-2)22-24-15-12-11-13-16-24/h11-13,15-16,18-21,27-28H,5-10,14,17,22H2,1-4H3,(H,34,38)(H,35,36)/t27-,28-/m0/s1
AuxInfo	1/1/N:17,18,19,20,22,29,23,24,25,26,2,3,4,27,9,10,28,5,6,7,8,21,1,13,11,12,30,31,14,16,15,32,33,35,34,36,38,37,39/E:(3,4)(12,13)(15,16)(18,19)(20,21)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;s12;;;;;;;s13;s17;s22;s23;s24;s25;s26;s27;s18;s16s21;s28;s15s19s20s31;t1;s14s31;s15s30;d14;d15;d16;s16s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s34;s35;/rC:-4.366,-.634,0;;-.8675,.4975,0;.8675,.4975,0;-3.4985,.8635,0;-5.2335,.8635,0;-3.4985,1.8687,0;-5.2335,1.8687,0;-.8675,1.5027,0;.8675,1.5027,0;-4.366,.366,0;-4.366,2.3764,0;0,2.0104,0;-4.366,3.3764,0;-1.5,4.8764,0;1,4.0104,0;-4.5,11.8764,0;3.5,4.8764,0;-2.5,5.8764,0;-2.5,3.8764,0;0,3.0104,0;-4.5,10.8764,0;-4.5,9.8764,0;-4.5,8.8764,0;-4.5,7.8764,0;-4.5,6.8764,0;-4.5,5.8764,0;-4.5,4.8764,0;2.5,4.8764,0;0,4.0104,0;-3.5,4.8764,0;-2.5,4.8764,0;-4.366,-1.634,0;-3.5,3.8764,0;-1,4.0104,0;-5.2321,3.8764,0;-1,5.7425,0;1.5,3.1444,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0659,.6129,0;-5.6662,.6129,0;-3.0648,2.1174,0;-5.6673,2.1174,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,11.8764,0;-5,11.8764,0;-4.5,12.3764,0;3.5,5.3764,0;3.5,4.3764,0;4,4.8764,0;-2,5.8764,0;-3,5.8764,0;-2.5,6.3764,0;-3,3.8764,0;-2,3.8764,0;-2.5,3.3764,0;.5,3.0104,0;-.5,3.0104,0;-5,10.8764,0;-4,10.8764,0;-5,9.8764,0;-4,9.8764,0;-5,8.8764,0;-4,8.8764,0;-5,7.8764,0;-4,7.8764,0;-5,6.8764,0;-4,6.8764,0;-5,5.8764,0;-4,5.8764,0;-4.5,4.3764,0;-5,4.8764,0;2.5,4.3764,0;2.5,5.3764,0;0,4.5104,0;-3.5,5.3764,0;-3.067,3.6264,0;-1.25,3.5774,0;
Duplicates	CHEMBL111745_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111745_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111745_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111745_s0.sdf