CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192559_p0 (2534957)

Formula C₂₉H₃₄N₂O₅

MW 490.6

InChIKey AJYVMGXGGJZZRH-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

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 4.18

logP 5.833

PSA 100.8

MR 139.986

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.43597

PM7_Total_Energy_ev -5869.34873

PM7_Electronic_Energy_ev -54051.07334

PM7_Dipole_Debye 6.28284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 519.45

PM7_COSMO_Volue_cubic_ang 615.04

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 2.6448674531575294

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

SMILES c1cc(ccc1c2ccc3c(c2)cco3)CNC4CC(=CC(C4NC(=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(cc1)c1ccc2c(c1)cco2)C(=O)O)CC

InChI 1/C29H34N2O5/c1-4-24(5-2)36-27-16-23(29(33)34)15-25(28(27)31-18(3)32)30-17-19-6-8-20(9-7-19)21-10-11-26-22(14-21)12-13-35-26/h6-14,16,24-25,27-28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/f/h31,33H

InChI_3D 1S/C29H34N2O5/c1-4-24(5-2)36-27-16-23(29(33)34)15-25(28(27)31-18(3)32)30-17-19-6-8-20(9-7-19)21-10-11-26-22(14-21)12-13-35-26/h6-14,16,24-25,27-28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/t25-,27+,28+/m0/s1

AuxInfo 1/1/N:24,25,23,27,28,4,5,1,2,3,6,7,9,8,19,15,26,18,13,11,12,10,16,29,21,14,20,22,17,31,30,33,32,35,34,36/E:(1,2)(4,5)(6,7)(8,9)(33,34)/F:24,25,23,27,28,4,5,1,2,3,6,7,9,8,19,15,26,18,13,11,12,10,16,29,21,14,20,22,17,31,30,33,35,32,34,36/E:(1,2)(4,5)(6,7)(8,9)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s7s8;s1d2;s3d8s11;s4d5;s6d10;;d15;s16;;s16;s15;s19;s20s21;s18;;;s13;s24;s25;s27s28;s18s22;s21s26;d17;d18;s9s14;s17;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s35;/rC:-.861,-1.5013,0;-1.7306,0,0;0,1.0058,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-.8653,-.5013,0;;-2.6049,-1.509,0;1.736,1.0058,0;-7.8284,-1.979,0;-7.4813,-1.0411,0;-8.1222,-.2734,0;-5.3369,-4.8382,0;-6.4965,-.867,0;-7.1842,-2.7506,0;-5.8523,-1.6387,0;-6.1929,-2.5844,0;-5.3413,-5.8382,0;-7.9284,-5.4793,0;-9.9129,-2.0064,0;-3.4702,-2.0102,0;-8.4245,-4.6111,0;-9.4168,-2.8746,0;-8.9207,-3.7429,0;-6.2007,-4.3343,0;-4.3355,-2.5115,0;-9.1074,-.4446,0;-4.4686,-4.3421,0;2.6938,1.3169,0;-7.7778,.6654,0;-8.0524,-3.2467,0;-.4272,-1.75,0;-1.7306,.5,0;-.4337,1.2545,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-8.3211,-2.0638,0;-6.0631,-.6177,0;-6.6673,-.3971,0;-7.0162,-3.2215,0;-5.5307,-1.2558,0;-5.7005,-2.6714,0;-4.8413,-5.8404,0;-5.8413,-5.836,0;-5.3436,-6.3382,0;-8.3625,-5.7274,0;-7.4943,-5.2313,0;-7.6803,-5.9135,0;-9.4788,-1.7583,0;-10.3471,-2.2544,0;-10.161,-1.5722,0;-3.2196,-2.4429,0;-3.7208,-1.5776,0;-7.9904,-4.363,0;-8.8586,-4.8592,0;-9.8509,-3.1227,0;-8.9827,-2.6265,0;-9.3548,-3.9909,0;-6.6348,-4.5824,0;-4.3348,-3.0115,0;-8.0983,1.0492,0;

Duplicates CHEMBL5192559_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192559_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192559_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192559_p0.sdf

Formula	C₂₉H₃₄N₂O₅
MW	490.6
InChIKey	AJYVMGXGGJZZRH-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
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	4.18
logP	5.833
PSA	100.8
MR	139.986
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.43597
PM7_Total_Energy_ev	-5869.34873
PM7_Electronic_Energy_ev	-54051.07334
PM7_Dipole_Debye	6.28284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	519.45
PM7_COSMO_Volue_cubic_ang	615.04
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	2.6448674531575294
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[[4-(benzofuran-5-yl)phenyl]methylamino]-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid
SMILES	c1cc(ccc1c2ccc3c(c2)cco3)CNC4CC(=CC(C4NC(=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(cc1)c1ccc2c(c1)cco2)C(=O)O)CC
InChI	1/C29H34N2O5/c1-4-24(5-2)36-27-16-23(29(33)34)15-25(28(27)31-18(3)32)30-17-19-6-8-20(9-7-19)21-10-11-26-22(14-21)12-13-35-26/h6-14,16,24-25,27-28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/f/h31,33H
InChI_3D	1S/C29H34N2O5/c1-4-24(5-2)36-27-16-23(29(33)34)15-25(28(27)31-18(3)32)30-17-19-6-8-20(9-7-19)21-10-11-26-22(14-21)12-13-35-26/h6-14,16,24-25,27-28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/t25-,27+,28+/m0/s1
AuxInfo	1/1/N:24,25,23,27,28,4,5,1,2,3,6,7,9,8,19,15,26,18,13,11,12,10,16,29,21,14,20,22,17,31,30,33,32,35,34,36/E:(1,2)(4,5)(6,7)(8,9)(33,34)/F:24,25,23,27,28,4,5,1,2,3,6,7,9,8,19,15,26,18,13,11,12,10,16,29,21,14,20,22,17,31,30,33,35,32,34,36/E:(1,2)(4,5)(6,7)(8,9)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s7s8;s1d2;s3d8s11;s4d5;s6d10;;d15;s16;;s16;s15;s19;s20s21;s18;;;s13;s24;s25;s27s28;s18s22;s21s26;d17;d18;s9s14;s17;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s35;/rC:-.861,-1.5013,0;-1.7306,0,0;0,1.0058,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-.8653,-.5013,0;;-2.6049,-1.509,0;1.736,1.0058,0;-7.8284,-1.979,0;-7.4813,-1.0411,0;-8.1222,-.2734,0;-5.3369,-4.8382,0;-6.4965,-.867,0;-7.1842,-2.7506,0;-5.8523,-1.6387,0;-6.1929,-2.5844,0;-5.3413,-5.8382,0;-7.9284,-5.4793,0;-9.9129,-2.0064,0;-3.4702,-2.0102,0;-8.4245,-4.6111,0;-9.4168,-2.8746,0;-8.9207,-3.7429,0;-6.2007,-4.3343,0;-4.3355,-2.5115,0;-9.1074,-.4446,0;-4.4686,-4.3421,0;2.6938,1.3169,0;-7.7778,.6654,0;-8.0524,-3.2467,0;-.4272,-1.75,0;-1.7306,.5,0;-.4337,1.2545,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-8.3211,-2.0638,0;-6.0631,-.6177,0;-6.6673,-.3971,0;-7.0162,-3.2215,0;-5.5307,-1.2558,0;-5.7005,-2.6714,0;-4.8413,-5.8404,0;-5.8413,-5.836,0;-5.3436,-6.3382,0;-8.3625,-5.7274,0;-7.4943,-5.2313,0;-7.6803,-5.9135,0;-9.4788,-1.7583,0;-10.3471,-2.2544,0;-10.161,-1.5722,0;-3.2196,-2.4429,0;-3.7208,-1.5776,0;-7.9904,-4.363,0;-8.8586,-4.8592,0;-9.8509,-3.1227,0;-8.9827,-2.6265,0;-9.3548,-3.9909,0;-6.6348,-4.5824,0;-4.3348,-3.0115,0;-8.0983,1.0492,0;
Duplicates	CHEMBL5192559_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192559_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192559_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192559_p0.sdf