CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191691_p0 (2534021)

Formula C₂₉H₃₈N₂O₅

MW 494.63

InChIKey WQSVOBGYEMZGPT-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 3

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 4.2

logP 5.4855

PSA 96.89

MR 141.513

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.66702

PM7_Total_Energy_ev -5924.06588

PM7_Electronic_Energy_ev -57015.70684

PM7_Dipole_Debye 5.66414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 529.65

PM7_COSMO_Volue_cubic_ang 636.26

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 8.684

PM7_Global_Hardness_ev 4.342

PM7_Global_Softness_ev 0.2303086135421465

PM7_Chemical_Potential_ev -4.779

PM7_Electronigativity_ev 4.779

PM7_Back_Donation_Energy_ev -1.0855

PM7_Electrophilicity_ev 2.629990902809765

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

SMILES c1ccc(cc1)c2ccc(cc2OCC)CNC3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)O

Canonical_SMILES CCOc1cc(CN[C@H]2CC(=C[C@H]([C@@H]2NC(=O)C)OC(CC)CC)C(=O)O)ccc1c1ccccc1

InChI 1/C29H38N2O5/c1-5-23(6-2)36-27-17-22(29(33)34)16-25(28(27)31-19(4)32)30-18-20-13-14-24(26(15-20)35-7-3)21-11-9-8-10-12-21/h8-15,17,23,25,27-28,30H,5-7,16,18H2,1-4H3,(H,31,32)(H,33,34)/f/h31,33H

InChI_3D 1S/C29H38N2O5/c1-5-23(6-2)36-27-17-22(29(33)34)16-25(28(27)31-19(4)32)30-18-20-13-14-24(26(15-20)35-7-3)21-11-9-8-10-12-21/h8-15,17,23,25,27-28,30H,5-7,16,18H2,1-4H3,(H,31,32)(H,33,34)/t25-,27+,28+/m0/s1

AuxInfo 1/1/N:22,23,24,21,26,27,28,1,2,3,4,5,7,6,8,17,13,25,16,11,9,14,29,10,19,12,18,20,15,31,30,33,32,34,35,36/E:(1,2)(5,6)(9,10)(11,12)(33,34)/F:22,23,24,21,26,27,28,1,2,3,4,5,7,6,8,17,13,25,16,11,9,14,29,10,19,12,18,20,15,31,30,33,34,32,35,36/E:(1,2)(5,6)(9,10)(11,12)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s7d8;s8d10;;d13;s14;;s14;s13;s17;s18s19;s16;;;;s11;s22;s23;s24;s26s27;s16s20;s19s25;d15;d16;s15;s12s28;s18s29;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;s28;s29;s30;s31;s34;/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;-3.1066,2.651,0;.0133,6.0155,0;.2785,12.3551,0;2.2784,12.3345,0;-2.604,3.5155,0;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;-3.5388,2.9022,0;-2.6743,2.3997,0;-3.3578,2.2187,0;.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;-2.3527,3.9478,0;-3.0363,3.7668,0;1.2836,12.8448,0;-.6084,10.0459,0;-.4142,7.2674,0;4.9913,8.4648,0;

Duplicates CHEMBL5191691_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191691_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191691_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191691_p0.sdf

Formula	C₂₉H₃₈N₂O₅
MW	494.63
InChIKey	WQSVOBGYEMZGPT-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	3
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	4.2
logP	5.4855
PSA	96.89
MR	141.513
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.66702
PM7_Total_Energy_ev	-5924.06588
PM7_Electronic_Energy_ev	-57015.70684
PM7_Dipole_Debye	5.66414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	529.65
PM7_COSMO_Volue_cubic_ang	636.26
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	8.684
PM7_Global_Hardness_ev	4.342
PM7_Global_Softness_ev	0.2303086135421465
PM7_Chemical_Potential_ev	-4.779
PM7_Electronigativity_ev	4.779
PM7_Back_Donation_Energy_ev	-1.0855
PM7_Electrophilicity_ev	2.629990902809765
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[(3-ethoxy-4-phenyl-phenyl)methylamino]-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid
SMILES	c1ccc(cc1)c2ccc(cc2OCC)CNC3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)O
Canonical_SMILES	CCOc1cc(CN[C@H]2CC(=C[C@H]([C@@H]2NC(=O)C)OC(CC)CC)C(=O)O)ccc1c1ccccc1
InChI	1/C29H38N2O5/c1-5-23(6-2)36-27-17-22(29(33)34)16-25(28(27)31-19(4)32)30-18-20-13-14-24(26(15-20)35-7-3)21-11-9-8-10-12-21/h8-15,17,23,25,27-28,30H,5-7,16,18H2,1-4H3,(H,31,32)(H,33,34)/f/h31,33H
InChI_3D	1S/C29H38N2O5/c1-5-23(6-2)36-27-17-22(29(33)34)16-25(28(27)31-19(4)32)30-18-20-13-14-24(26(15-20)35-7-3)21-11-9-8-10-12-21/h8-15,17,23,25,27-28,30H,5-7,16,18H2,1-4H3,(H,31,32)(H,33,34)/t25-,27+,28+/m0/s1
AuxInfo	1/1/N:22,23,24,21,26,27,28,1,2,3,4,5,7,6,8,17,13,25,16,11,9,14,29,10,19,12,18,20,15,31,30,33,32,34,35,36/E:(1,2)(5,6)(9,10)(11,12)(33,34)/F:22,23,24,21,26,27,28,1,2,3,4,5,7,6,8,17,13,25,16,11,9,14,29,10,19,12,18,20,15,31,30,33,34,32,35,36/E:(1,2)(5,6)(9,10)(11,12)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s7d8;s8d10;;d13;s14;;s14;s13;s17;s18s19;s16;;;;s11;s22;s23;s24;s26s27;s16s20;s19s25;d15;d16;s15;s12s28;s18s29;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;s28;s29;s30;s31;s34;/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;-3.1066,2.651,0;.0133,6.0155,0;.2785,12.3551,0;2.2784,12.3345,0;-2.604,3.5155,0;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;-3.5388,2.9022,0;-2.6743,2.3997,0;-3.3578,2.2187,0;.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;-2.3527,3.9478,0;-3.0363,3.7668,0;1.2836,12.8448,0;-.6084,10.0459,0;-.4142,7.2674,0;4.9913,8.4648,0;
Duplicates	CHEMBL5191691_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191691_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191691_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191691_p0.sdf