CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191691_p7 (2534022)

Formula C₂₉H₃₈N₂O₅

MW 494.63

InChIKey WQSVOBGYEMZGPT-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 77

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 4.0684

PSA 101.47

MR 142.771

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.03496

PM7_Total_Energy_ev -5922.418

PM7_Electronic_Energy_ev -57455.28824

PM7_Dipole_Debye 21.83877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.725

PM7_LUMO_Energy_ev -1.324

PM7_COSMO_Area_square_ang 526.4

PM7_COSMO_Volue_cubic_ang 628.99

PM7_Electron_Affinity_ev 1.324

PM7_Ionization_Energy_ev 7.725

PM7_Energy_Gap_ev 6.401

PM7_Global_Hardness_ev 3.2005

PM7_Global_Softness_ev 0.3124511795032026

PM7_Chemical_Potential_ev -4.5245

PM7_Electronigativity_ev 4.5245

PM7_Back_Donation_Energy_ev -0.800125

PM7_Electrophilicity_ev 3.198109709420403

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

SMILES c1ccc(cc1)c2ccc(cc2OCC)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-]

Canonical_SMILES CCOc1cc(ccc1c1ccccc1)C[NH2+][C@H]1CC(=C[C@H]([C@@H]1NC(=O)C)OC(CC)CC)C(=O)O

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/h30-31H

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)/p+1/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:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-1.2483,10.3142,0;-.2615,10.4767,0;.0883,11.4135,0;-2.4996,6.7341,0;.3771,9.7072,0;-1.5999,9.3725,0;.0254,8.7655,0;-.9648,8.5934,0;-3.3708,6.243,0;-5.0432,11.4081,0;-4.3394,8.6686,0;-3.1066,2.651,0;.0133,6.0155,0;-4.1824,10.8992,0;-3.8305,9.5294,0;-2.604,3.5155,0;-3.3216,10.3903,0;-2.4893,7.734,0;.0177,7.0155,0;-.5481,12.1849,0;-1.6388,6.2252,0;1.0745,11.579,0;-1.7395,3.013,0;-2.4607,9.8814,0;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;-1.5659,10.7003,0;.8083,9.454,0;.7009,10.0881,0;-1.926,8.9934,0;.5173,8.6755,0;-.7968,8.1224,0;-3.1252,5.8075,0;-3.6163,6.6786,0;-3.8063,5.9975,0;-4.7888,11.8385,0;-5.2977,10.9776,0;-5.4736,11.6625,0;-4.7698,8.9231,0;-3.9089,8.4142,0;-4.5938,8.2382,0;-3.5388,2.9022,0;-2.6743,2.3997,0;-3.3578,2.2187,0;.5133,6.0133,0;-.4866,6.0177,0;-4.4368,10.4687,0;-3.928,11.3296,0;-3.4001,9.275,0;-4.2609,9.7839,0;-2.3527,3.9478,0;-3.0363,3.7668,0;-3.0671,10.8207,0;-2.9197,7.9885,0;-.4822,7.0177,0;.5177,7.0133,0;

Duplicates CHEMBL5191691_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191691_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191691_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191691_p7.sdf

Formula	C₂₉H₃₈N₂O₅
MW	494.63
InChIKey	WQSVOBGYEMZGPT-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	77
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	4.0684
PSA	101.47
MR	142.771
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.03496
PM7_Total_Energy_ev	-5922.418
PM7_Electronic_Energy_ev	-57455.28824
PM7_Dipole_Debye	21.83877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.725
PM7_LUMO_Energy_ev	-1.324
PM7_COSMO_Area_square_ang	526.4
PM7_COSMO_Volue_cubic_ang	628.99
PM7_Electron_Affinity_ev	1.324
PM7_Ionization_Energy_ev	7.725
PM7_Energy_Gap_ev	6.401
PM7_Global_Hardness_ev	3.2005
PM7_Global_Softness_ev	0.3124511795032026
PM7_Chemical_Potential_ev	-4.5245
PM7_Electronigativity_ev	4.5245
PM7_Back_Donation_Energy_ev	-0.800125
PM7_Electrophilicity_ev	3.198109709420403
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[(3-ethoxy-4-phenyl-phenyl)methylammonio]-3-(1-ethylpropoxy)cyclohexene-1-carboxylate
SMILES	c1ccc(cc1)c2ccc(cc2OCC)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-]
Canonical_SMILES	CCOc1cc(ccc1c1ccccc1)C[NH2+][C@H]1CC(=C[C@H]([C@@H]1NC(=O)C)OC(CC)CC)C(=O)O
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/h30-31H
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)/p+1/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:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-1.2483,10.3142,0;-.2615,10.4767,0;.0883,11.4135,0;-2.4996,6.7341,0;.3771,9.7072,0;-1.5999,9.3725,0;.0254,8.7655,0;-.9648,8.5934,0;-3.3708,6.243,0;-5.0432,11.4081,0;-4.3394,8.6686,0;-3.1066,2.651,0;.0133,6.0155,0;-4.1824,10.8992,0;-3.8305,9.5294,0;-2.604,3.5155,0;-3.3216,10.3903,0;-2.4893,7.734,0;.0177,7.0155,0;-.5481,12.1849,0;-1.6388,6.2252,0;1.0745,11.579,0;-1.7395,3.013,0;-2.4607,9.8814,0;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;-1.5659,10.7003,0;.8083,9.454,0;.7009,10.0881,0;-1.926,8.9934,0;.5173,8.6755,0;-.7968,8.1224,0;-3.1252,5.8075,0;-3.6163,6.6786,0;-3.8063,5.9975,0;-4.7888,11.8385,0;-5.2977,10.9776,0;-5.4736,11.6625,0;-4.7698,8.9231,0;-3.9089,8.4142,0;-4.5938,8.2382,0;-3.5388,2.9022,0;-2.6743,2.3997,0;-3.3578,2.2187,0;.5133,6.0133,0;-.4866,6.0177,0;-4.4368,10.4687,0;-3.928,11.3296,0;-3.4001,9.275,0;-4.2609,9.7839,0;-2.3527,3.9478,0;-3.0363,3.7668,0;-3.0671,10.8207,0;-2.9197,7.9885,0;-.4822,7.0177,0;.5177,7.0133,0;
Duplicates	CHEMBL5191691_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191691_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191691_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191691_p7.sdf