CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187972_p0 (2529911)

Formula C₂₈H₃₆N₂O₅

MW 480.6

InChIKey YENUFZKWQXXAKU-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 5.0954

PSA 96.89

MR 136.706

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.02329

PM7_Total_Energy_ev -5774.01958

PM7_Electronic_Energy_ev -54357.83135

PM7_Dipole_Debye 5.5414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 512.9

PM7_COSMO_Volue_cubic_ang 612.99

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.706

PM7_Global_Hardness_ev 4.353

PM7_Global_Softness_ev 0.22972662531587412

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -1.08825

PM7_Electrophilicity_ev 2.6420418102458076

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

SMILES c1ccc(cc1)c2ccc(cc2OC)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(c(c1)OC)c1ccccc1)C(=O)O)CC

InChI 1/C28H36N2O5/c1-5-22(6-2)35-26-16-21(28(32)33)15-24(27(26)30-18(3)31)29-17-19-12-13-23(25(14-19)34-4)20-10-8-7-9-11-20/h7-14,16,22,24,26-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C28H36N2O5/c1-5-22(6-2)35-26-16-21(28(32)33)15-24(27(26)30-18(3)31)29-17-19-12-13-23(25(14-19)34-4)20-10-8-7-9-11-20/h7-14,16,22,24,26-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/t24-,26+,27+/m0/s1

AuxInfo 1/1/N:22,23,21,24,26,27,1,2,3,4,5,7,6,8,17,13,25,16,11,9,14,28,10,19,12,18,20,15,30,29,32,31,33,34,35/E:(1,2)(5,6)(8,9)(10,11)(32,33)/F:22,23,21,24,26,27,1,2,3,4,5,7,6,8,17,13,25,16,11,9,14,28,10,19,12,18,20,15,30,29,32,33,31,34,35/E:(1,2)(5,6)(8,9)(10,11)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s7d8;s8d10;;d13;s14;;s14;s13;s17;s18s19;s16;;;;s11;s22;s23;s26s27;s16s20;s19s25;d15;d16;s15;s12s24;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;.872,3.5104,0;.8721,4.5105,0;-.8631,4.5155,0;0,2.0104,0;0,3.0104,0;.0089,5.0155,0;-.872,3.5104,0;2.2414,9.7612,0;2.8756,8.988,0;3.8618,9.1534,0;-1.4847,9.0549,0;2.5285,8.0501,0;1.2501,9.5949,0;1.5371,7.8838,0;.8929,8.6554,0;-2.3455,9.5638,0;-.7215,12.3654,0;3.2783,12.3242,0;-2.604,3.5155,0;.0133,6.0155,0;.2785,12.3551,0;2.2784,12.3345,0;1.2784,12.3448,0;-.6135,9.546,0;.0177,7.0155,0;4.2117,10.0902,0;-1.495,8.055,0;4.4982,8.382,0;-1.7395,3.013,0;1.2681,11.3448,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,3.2598,0;1.3058,4.7592,0;-1.2946,4.7681,0;2.417,10.2294,0;2.5248,7.5501,0;3.0203,7.9602,0;.7588,9.6878,0;1.7051,7.4129,0;.5691,8.2744,0;-2.5999,9.1334,0;-2.0911,9.9942,0;-2.7759,9.8183,0;-.7163,12.8654,0;-.7266,11.8654,0;-1.2214,12.3705,0;3.2732,11.8242,0;3.2835,12.8242,0;3.7783,12.319,0;-2.3527,3.9478,0;-2.8553,3.0832,0;-3.0363,3.7668,0;.5133,6.0133,0;-.4866,6.0177,0;.2733,11.8551,0;.2836,12.8551,0;2.2835,12.8345,0;2.2732,11.8345,0;1.2836,12.8448,0;-.6084,10.0459,0;-.4142,7.2674,0;4.9913,8.4648,0;

Duplicates CHEMBL5187972_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187972_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187972_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187972_p0.sdf

Formula	C₂₈H₃₆N₂O₅
MW	480.6
InChIKey	YENUFZKWQXXAKU-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	5.0954
PSA	96.89
MR	136.706
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.02329
PM7_Total_Energy_ev	-5774.01958
PM7_Electronic_Energy_ev	-54357.83135
PM7_Dipole_Debye	5.5414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	512.9
PM7_COSMO_Volue_cubic_ang	612.99
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.706
PM7_Global_Hardness_ev	4.353
PM7_Global_Softness_ev	0.22972662531587412
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-1.08825
PM7_Electrophilicity_ev	2.6420418102458076
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[(3-methoxy-4-phenyl-phenyl)methylamino]cyclohexene-1-carboxylic acid
SMILES	c1ccc(cc1)c2ccc(cc2OC)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(c(c1)OC)c1ccccc1)C(=O)O)CC
InChI	1/C28H36N2O5/c1-5-22(6-2)35-26-16-21(28(32)33)15-24(27(26)30-18(3)31)29-17-19-12-13-23(25(14-19)34-4)20-10-8-7-9-11-20/h7-14,16,22,24,26-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C28H36N2O5/c1-5-22(6-2)35-26-16-21(28(32)33)15-24(27(26)30-18(3)31)29-17-19-12-13-23(25(14-19)34-4)20-10-8-7-9-11-20/h7-14,16,22,24,26-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/t24-,26+,27+/m0/s1
AuxInfo	1/1/N:22,23,21,24,26,27,1,2,3,4,5,7,6,8,17,13,25,16,11,9,14,28,10,19,12,18,20,15,30,29,32,31,33,34,35/E:(1,2)(5,6)(8,9)(10,11)(32,33)/F:22,23,21,24,26,27,1,2,3,4,5,7,6,8,17,13,25,16,11,9,14,28,10,19,12,18,20,15,30,29,32,33,31,34,35/E:(1,2)(5,6)(8,9)(10,11)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s7d8;s8d10;;d13;s14;;s14;s13;s17;s18s19;s16;;;;s11;s22;s23;s26s27;s16s20;s19s25;d15;d16;s15;s12s24;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;.872,3.5104,0;.8721,4.5105,0;-.8631,4.5155,0;0,2.0104,0;0,3.0104,0;.0089,5.0155,0;-.872,3.5104,0;2.2414,9.7612,0;2.8756,8.988,0;3.8618,9.1534,0;-1.4847,9.0549,0;2.5285,8.0501,0;1.2501,9.5949,0;1.5371,7.8838,0;.8929,8.6554,0;-2.3455,9.5638,0;-.7215,12.3654,0;3.2783,12.3242,0;-2.604,3.5155,0;.0133,6.0155,0;.2785,12.3551,0;2.2784,12.3345,0;1.2784,12.3448,0;-.6135,9.546,0;.0177,7.0155,0;4.2117,10.0902,0;-1.495,8.055,0;4.4982,8.382,0;-1.7395,3.013,0;1.2681,11.3448,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,3.2598,0;1.3058,4.7592,0;-1.2946,4.7681,0;2.417,10.2294,0;2.5248,7.5501,0;3.0203,7.9602,0;.7588,9.6878,0;1.7051,7.4129,0;.5691,8.2744,0;-2.5999,9.1334,0;-2.0911,9.9942,0;-2.7759,9.8183,0;-.7163,12.8654,0;-.7266,11.8654,0;-1.2214,12.3705,0;3.2732,11.8242,0;3.2835,12.8242,0;3.7783,12.319,0;-2.3527,3.9478,0;-2.8553,3.0832,0;-3.0363,3.7668,0;.5133,6.0133,0;-.4866,6.0177,0;.2733,11.8551,0;.2836,12.8551,0;2.2835,12.8345,0;2.2732,11.8345,0;1.2836,12.8448,0;-.6084,10.0459,0;-.4142,7.2674,0;4.9913,8.4648,0;
Duplicates	CHEMBL5187972_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187972_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187972_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187972_p0.sdf