CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198401_p0 (2541323)

Formula C₂₈H₃₆N₂O₄

MW 464.6

InChIKey HZTRIABPXFPWKK-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 5.3952

PSA 87.66

MR 135.18

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.18339

PM7_Total_Energy_ev -5479.32611

PM7_Electronic_Energy_ev -51590.2506

PM7_Dipole_Debye 5.62122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 503.37

PM7_COSMO_Volue_cubic_ang 603.34

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 2.608978252102777

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[(2-methyl-4-phenyl-phenyl)methylamino]cyclohexene-1-carboxylic acid

SMILES c1ccc(cc1)c2ccc(c(c2)C)CNC3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)O

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1ccc(cc1C)c1ccccc1)C(=O)O)CC

InChI 1/C28H36N2O4/c1-5-24(6-2)34-26-16-23(28(32)33)15-25(27(26)30-19(4)31)29-17-22-13-12-21(14-18(22)3)20-10-8-7-9-11-20/h7-14,16,24-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C28H36N2O4/c1-5-24(6-2)34-26-16-23(28(32)33)15-25(27(26)30-19(4)31)29-17-22-13-12-21(14-18(22)3)20-10-8-7-9-11-20/h7-14,16,24-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/t25-,26+,27+/m0/s1

AuxInfo 1/1/N:23,24,21,22,26,27,1,2,3,4,5,6,7,8,17,13,25,12,16,9,10,11,14,28,19,18,20,15,30,29,32,31,33,34/E:(1,2)(5,6)(8,9)(10,11)(32,33)/F:23,24,21,22,26,27,1,2,3,4,5,6,7,8,17,13,25,12,16,9,10,11,14,28,19,18,20,15,30,29,32,33,31,34/E:(1,2)(5,6)(8,9)(10,11)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s7;s8d11;;d13;s14;;s14;s13;s17;s18s19;s12;s16;;;s11;s23;s24;s26s27;s16s20;s19s25;d15;d16;s15;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;-.8697,4.5117,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.0001,5.0156,0;.8743,4.5194,0;-2.2324,9.7612,0;-2.8665,8.988,0;-3.8528,9.1534,0;1.4937,9.0549,0;-2.5194,8.0502,0;-1.241,9.595,0;-1.5281,7.8839,0;-.8838,8.6554,0;1.7396,5.0207,0;2.3546,9.5638,0;.7305,12.3654,0;-3.2693,12.3242,0;-.0043,6.0155,0;-.2694,12.3551,0;-2.2693,12.3345,0;-1.2694,12.3448,0;.6226,9.546,0;-.0087,7.0155,0;-4.2026,10.0902,0;1.504,8.055,0;-4.4891,8.3821,0;-1.2591,11.3449,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-1.3034,4.7604,0;1.3024,3.2636,0;-2.408,10.2294,0;-2.5157,7.5502,0;-3.0113,7.9602,0;-.7497,9.6878,0;-1.6961,7.4129,0;-.56,8.2744,0;1.4889,5.4533,0;1.9902,4.588,0;2.1722,5.2713,0;2.609,9.1334,0;2.1001,9.9942,0;2.785,9.8183,0;.7254,12.8654,0;.7357,11.8654,0;1.2305,12.3706,0;-3.2641,11.8242,0;-3.2744,12.8242,0;-3.7692,12.319,0;.4957,6.0177,0;-.5043,6.0133,0;-.2643,11.8551,0;-.2746,12.8551,0;-2.2745,12.8345,0;-2.2642,11.8345,0;-1.2745,12.8448,0;.6174,10.046,0;.4232,7.2674,0;-4.9823,8.4648,0;

Duplicates CHEMBL5198401_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198401_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198401_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198401_p0.sdf

Formula	C₂₈H₃₆N₂O₄
MW	464.6
InChIKey	HZTRIABPXFPWKK-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	5.3952
PSA	87.66
MR	135.18
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.18339
PM7_Total_Energy_ev	-5479.32611
PM7_Electronic_Energy_ev	-51590.2506
PM7_Dipole_Debye	5.62122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	503.37
PM7_COSMO_Volue_cubic_ang	603.34
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	2.608978252102777
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[(2-methyl-4-phenyl-phenyl)methylamino]cyclohexene-1-carboxylic acid
SMILES	c1ccc(cc1)c2ccc(c(c2)C)CNC3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)O
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1ccc(cc1C)c1ccccc1)C(=O)O)CC
InChI	1/C28H36N2O4/c1-5-24(6-2)34-26-16-23(28(32)33)15-25(27(26)30-19(4)31)29-17-22-13-12-21(14-18(22)3)20-10-8-7-9-11-20/h7-14,16,24-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C28H36N2O4/c1-5-24(6-2)34-26-16-23(28(32)33)15-25(27(26)30-19(4)31)29-17-22-13-12-21(14-18(22)3)20-10-8-7-9-11-20/h7-14,16,24-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/t25-,26+,27+/m0/s1
AuxInfo	1/1/N:23,24,21,22,26,27,1,2,3,4,5,6,7,8,17,13,25,12,16,9,10,11,14,28,19,18,20,15,30,29,32,31,33,34/E:(1,2)(5,6)(8,9)(10,11)(32,33)/F:23,24,21,22,26,27,1,2,3,4,5,6,7,8,17,13,25,12,16,9,10,11,14,28,19,18,20,15,30,29,32,33,31,34/E:(1,2)(5,6)(8,9)(10,11)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s7;s8d11;;d13;s14;;s14;s13;s17;s18s19;s12;s16;;;s11;s23;s24;s26s27;s16s20;s19s25;d15;d16;s15;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;-.8697,4.5117,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.0001,5.0156,0;.8743,4.5194,0;-2.2324,9.7612,0;-2.8665,8.988,0;-3.8528,9.1534,0;1.4937,9.0549,0;-2.5194,8.0502,0;-1.241,9.595,0;-1.5281,7.8839,0;-.8838,8.6554,0;1.7396,5.0207,0;2.3546,9.5638,0;.7305,12.3654,0;-3.2693,12.3242,0;-.0043,6.0155,0;-.2694,12.3551,0;-2.2693,12.3345,0;-1.2694,12.3448,0;.6226,9.546,0;-.0087,7.0155,0;-4.2026,10.0902,0;1.504,8.055,0;-4.4891,8.3821,0;-1.2591,11.3449,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-1.3034,4.7604,0;1.3024,3.2636,0;-2.408,10.2294,0;-2.5157,7.5502,0;-3.0113,7.9602,0;-.7497,9.6878,0;-1.6961,7.4129,0;-.56,8.2744,0;1.4889,5.4533,0;1.9902,4.588,0;2.1722,5.2713,0;2.609,9.1334,0;2.1001,9.9942,0;2.785,9.8183,0;.7254,12.8654,0;.7357,11.8654,0;1.2305,12.3706,0;-3.2641,11.8242,0;-3.2744,12.8242,0;-3.7692,12.319,0;.4957,6.0177,0;-.5043,6.0133,0;-.2643,11.8551,0;-.2746,12.8551,0;-2.2745,12.8345,0;-2.2642,11.8345,0;-1.2745,12.8448,0;.6174,10.046,0;.4232,7.2674,0;-4.9823,8.4648,0;
Duplicates	CHEMBL5198401_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198401_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198401_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198401_p0.sdf