CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109601_s0 (10327)

Formula C₂₈H₃₅N₃O₄

MW 477.6

InChIKey ZTCBHOFUKJGZBF-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 5.38

logP 4.94548

PSA 108.29

MR 135.158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.13779

PM7_Total_Energy_ev -5652.24492

PM7_Electronic_Energy_ev -55617.43366

PM7_Dipole_Debye 1.08822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev -1.382

PM7_COSMO_Area_square_ang 493.96

PM7_COSMO_Volue_cubic_ang 635.12

PM7_Electron_Affinity_ev 1.382

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -5.476

PM7_Electronigativity_ev 5.476

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 3.662258915486077

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

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

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

InChI 1/C28H35N3O4/c1-5-7-13-24(31-25(32)22-16-14-21(19-29)15-17-22)28(3,4)27(34)30-23(26(33)35-6-2)18-20-11-9-8-10-12-20/h8-12,14-17,23-24H,5-7,13,18H2,1-4H3,(H,30,34)(H,31,32)/f/h30-31H

InChI_3D 1S/C28H35N3O4/c1-5-7-13-24(31-25(32)22-16-14-21(19-29)15-17-22)28(3,4)27(34)30-23(26(33)35-6-2)18-20-11-9-8-10-12-20/h8-12,14-17,23-24H,5-7,13,18H2,1-4H3,(H,30,34)(H,31,32)/t23-,24-/m0/s1

AuxInfo 1/1/N:17,18,19,20,22,25,23,2,3,4,9,10,24,5,6,7,8,21,1,13,11,12,26,27,14,16,15,28,29,31,30,32,34,33,35/E:(3,4)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;s12;;;;;;;s13;s17;s22;s23;s18;s16s21;s24;s15s19s20s27;t1;s14s27;s15s26;d14;d15;d16;s16s25;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;s27;s30;s31;/rC:-1.634,11.3868,0;;-.8675,.4975,0;.8675,.4975,0;-2.5015,9.8893,0;-.7665,9.8893,0;-2.5015,8.8841,0;-.7665,8.8841,0;-.8675,1.5027,0;.8675,1.5027,0;-1.634,10.3868,0;-1.634,8.3764,0;0,2.0104,0;-1.634,7.3764,0;-1.5,4.8764,0;1,4.0104,0;-6.5,5.8764,0;3.5,4.8764,0;-2.5,3.8764,0;-3.5,4.8764,0;0,3.0104,0;-5.5,5.8764,0;-4.5,5.8764,0;-3.5,5.8764,0;2.5,4.8764,0;0,4.0104,0;-2.5,5.8764,0;-2.5,4.8764,0;-1.634,12.3868,0;-2.5,6.8764,0;-1,4.0104,0;-.7679,6.8764,0;-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;-2.9341,10.14,0;-.3338,10.14,0;-2.9352,8.6354,0;-.3327,8.6354,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.5,6.3764,0;-6.5,5.3764,0;-7,5.8764,0;3.5,5.3764,0;3.5,4.3764,0;4,4.8764,0;-3,3.8764,0;-2,3.8764,0;-2.5,3.3764,0;-3.5,5.3764,0;-3.5,4.3764,0;-4,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-5.5,5.3764,0;-5.5,6.3764,0;-4.5,5.3764,0;-4.5,6.3764,0;-3.5,5.3764,0;-3.5,6.3764,0;2.5,4.3764,0;2.5,5.3764,0;0,4.5104,0;-2,5.8764,0;-2.933,7.1264,0;-1.25,3.5774,0;

Duplicates CHEMBL109601_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109601_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109601_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109601_s0.sdf

Formula	C₂₈H₃₅N₃O₄
MW	477.6
InChIKey	ZTCBHOFUKJGZBF-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	5.38
logP	4.94548
PSA	108.29
MR	135.158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.13779
PM7_Total_Energy_ev	-5652.24492
PM7_Electronic_Energy_ev	-55617.43366
PM7_Dipole_Debye	1.08822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	-1.382
PM7_COSMO_Area_square_ang	493.96
PM7_COSMO_Volue_cubic_ang	635.12
PM7_Electron_Affinity_ev	1.382
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-5.476
PM7_Electronigativity_ev	5.476
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	3.662258915486077
OPENEYE_Name	ethyl (2~{S})-2-[[(3~{S})-3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-heptanoyl]amino]-3-phenyl-propanoate
SMILES	C(#N)c1ccc(cc1)C(=O)NC(CCCC)C(C(=O)NC(C(=O)OCC)Cc2ccccc2)(C)C
Canonical_SMILES	CCCC[C@@H](C(C(=O)N[C@H](C(=O)OCC)Cc1ccccc1)(C)C)NC(=O)c1ccc(cc1)C#N
InChI	1/C28H35N3O4/c1-5-7-13-24(31-25(32)22-16-14-21(19-29)15-17-22)28(3,4)27(34)30-23(26(33)35-6-2)18-20-11-9-8-10-12-20/h8-12,14-17,23-24H,5-7,13,18H2,1-4H3,(H,30,34)(H,31,32)/f/h30-31H
InChI_3D	1S/C28H35N3O4/c1-5-7-13-24(31-25(32)22-16-14-21(19-29)15-17-22)28(3,4)27(34)30-23(26(33)35-6-2)18-20-11-9-8-10-12-20/h8-12,14-17,23-24H,5-7,13,18H2,1-4H3,(H,30,34)(H,31,32)/t23-,24-/m0/s1
AuxInfo	1/1/N:17,18,19,20,22,25,23,2,3,4,9,10,24,5,6,7,8,21,1,13,11,12,26,27,14,16,15,28,29,31,30,32,34,33,35/E:(3,4)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;s12;;;;;;;s13;s17;s22;s23;s18;s16s21;s24;s15s19s20s27;t1;s14s27;s15s26;d14;d15;d16;s16s25;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;s27;s30;s31;/rC:-1.634,11.3868,0;;-.8675,.4975,0;.8675,.4975,0;-2.5015,9.8893,0;-.7665,9.8893,0;-2.5015,8.8841,0;-.7665,8.8841,0;-.8675,1.5027,0;.8675,1.5027,0;-1.634,10.3868,0;-1.634,8.3764,0;0,2.0104,0;-1.634,7.3764,0;-1.5,4.8764,0;1,4.0104,0;-6.5,5.8764,0;3.5,4.8764,0;-2.5,3.8764,0;-3.5,4.8764,0;0,3.0104,0;-5.5,5.8764,0;-4.5,5.8764,0;-3.5,5.8764,0;2.5,4.8764,0;0,4.0104,0;-2.5,5.8764,0;-2.5,4.8764,0;-1.634,12.3868,0;-2.5,6.8764,0;-1,4.0104,0;-.7679,6.8764,0;-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;-2.9341,10.14,0;-.3338,10.14,0;-2.9352,8.6354,0;-.3327,8.6354,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.5,6.3764,0;-6.5,5.3764,0;-7,5.8764,0;3.5,5.3764,0;3.5,4.3764,0;4,4.8764,0;-3,3.8764,0;-2,3.8764,0;-2.5,3.3764,0;-3.5,5.3764,0;-3.5,4.3764,0;-4,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-5.5,5.3764,0;-5.5,6.3764,0;-4.5,5.3764,0;-4.5,6.3764,0;-3.5,5.3764,0;-3.5,6.3764,0;2.5,4.3764,0;2.5,5.3764,0;0,4.5104,0;-2,5.8764,0;-2.933,7.1264,0;-1.25,3.5774,0;
Duplicates	CHEMBL109601_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109601_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109601_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109601_s0.sdf