CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198125_p7 (2541030)

Formula C₂₈H₃₆N₂O₅

MW 480.6

InChIKey UTEYVTBPHIBGAG-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 74

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 3.6783

PSA 101.47

MR 137.964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.27702

PM7_Total_Energy_ev -5772.37798

PM7_Electronic_Energy_ev -54426.35406

PM7_Dipole_Debye 23.11136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.682

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 511.81

PM7_COSMO_Volue_cubic_ang 610.64

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 7.682

PM7_Energy_Gap_ev 6.482

PM7_Global_Hardness_ev 3.241

PM7_Global_Softness_ev 0.308546744831842

PM7_Chemical_Potential_ev -4.441

PM7_Electronigativity_ev 4.441

PM7_Back_Donation_Energy_ev -0.81025

PM7_Electrophilicity_ev 3.0426536562789264

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[4-(2-methoxyphenyl)phenyl]methylammonio]cyclohexene-1-carboxylate

SMILES c1ccc(c(c1)c2ccc(cc2)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-])OC

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc(cc1)c1ccccc1OC)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)29-17-19-11-13-20(14-12-19)23-9-7-8-10-25(23)34-4/h7-14,16,22,24,26-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/f/h29-30H

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

AuxInfo 1/1/N:22,23,21,24,26,27,1,2,3,8,6,7,4,5,17,13,25,16,11,9,14,28,10,19,12,18,20,15,30,29,32,31,33,34,35/E:(1,2)(5,6)(11,12)(13,14)(32,33)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;d8s10;;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;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5981,1.4951,0;1.735,3.0002,0;3.4701,1.9951,0;2.6071,3.5002,0;-.8675,1.5027,0;1.735,2.0001,0;.8675,1.5027,0;3.479,3.0002,0;0,2.0104,0;7.4337,6.744,0;8.069,5.9717,0;9.055,6.1386,0;3.7086,6.0323,0;7.7232,5.0333,0;6.4426,6.5763,0;6.7321,4.8656,0;6.0868,5.6362,0;2.8471,6.5399,0;4.4604,8.5939,0;8.4602,8.5585,0;-.866,3.5104,0;4.3465,3.4976,0;5.4604,8.5851,0;7.4603,8.5674,0;6.4603,8.5762,0;4.5791,6.5246,0;5.214,3.9951,0;9.4035,7.0759,0;3.6998,5.0323,0;9.6925,5.3681,0;0,3.0104,0;6.4515,7.5762,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,.9951,0;1.3024,3.2508,0;3.9016,1.7425,0;2.6071,4.0002,0;-1.3012,1.7514,0;7.6086,7.2124,0;7.7203,4.5334,0;8.2152,4.9441,0;5.9512,6.6684,0;6.9008,4.3949,0;5.7635,5.2548,0;2.5932,6.1092,0;2.4163,6.7938,0;3.1009,6.9707,0;4.4648,9.0939,0;4.456,8.0939,0;3.9604,8.5983,0;8.4558,8.0585,0;8.4647,9.0585,0;8.9602,8.5541,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.0978,3.9314,0;4.5952,3.0639,0;5.4559,8.0851,0;5.4648,9.085,0;7.4647,9.0673,0;7.4559,8.0674,0;6.4647,9.0762,0;4.5835,7.0246,0;4.9653,4.4288,0;5.4627,3.5613,0;

Duplicates CHEMBL5198125_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198125_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198125_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198125_p7.sdf

Formula	C₂₈H₃₆N₂O₅
MW	480.6
InChIKey	UTEYVTBPHIBGAG-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	74
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	3.6783
PSA	101.47
MR	137.964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.27702
PM7_Total_Energy_ev	-5772.37798
PM7_Electronic_Energy_ev	-54426.35406
PM7_Dipole_Debye	23.11136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.682
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	511.81
PM7_COSMO_Volue_cubic_ang	610.64
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	7.682
PM7_Energy_Gap_ev	6.482
PM7_Global_Hardness_ev	3.241
PM7_Global_Softness_ev	0.308546744831842
PM7_Chemical_Potential_ev	-4.441
PM7_Electronigativity_ev	4.441
PM7_Back_Donation_Energy_ev	-0.81025
PM7_Electrophilicity_ev	3.0426536562789264
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[4-(2-methoxyphenyl)phenyl]methylammonio]cyclohexene-1-carboxylate
SMILES	c1ccc(c(c1)c2ccc(cc2)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-])OC
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc(cc1)c1ccccc1OC)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)29-17-19-11-13-20(14-12-19)23-9-7-8-10-25(23)34-4/h7-14,16,22,24,26-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/f/h29-30H
InChI_3D	1S/C28H36N2O5/c1-5-22(6-2)35-26-16-21(28(32)33)15-24(27(26)30-18(3)31)29-17-19-11-13-20(14-12-19)23-9-7-8-10-25(23)34-4/h7-14,16,22,24,26-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/p+1/t24-,26+,27+/m0/s1
AuxInfo	1/1/N:22,23,21,24,26,27,1,2,3,8,6,7,4,5,17,13,25,16,11,9,14,28,10,19,12,18,20,15,30,29,32,31,33,34,35/E:(1,2)(5,6)(11,12)(13,14)(32,33)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;d8s10;;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;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5981,1.4951,0;1.735,3.0002,0;3.4701,1.9951,0;2.6071,3.5002,0;-.8675,1.5027,0;1.735,2.0001,0;.8675,1.5027,0;3.479,3.0002,0;0,2.0104,0;7.4337,6.744,0;8.069,5.9717,0;9.055,6.1386,0;3.7086,6.0323,0;7.7232,5.0333,0;6.4426,6.5763,0;6.7321,4.8656,0;6.0868,5.6362,0;2.8471,6.5399,0;4.4604,8.5939,0;8.4602,8.5585,0;-.866,3.5104,0;4.3465,3.4976,0;5.4604,8.5851,0;7.4603,8.5674,0;6.4603,8.5762,0;4.5791,6.5246,0;5.214,3.9951,0;9.4035,7.0759,0;3.6998,5.0323,0;9.6925,5.3681,0;0,3.0104,0;6.4515,7.5762,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,.9951,0;1.3024,3.2508,0;3.9016,1.7425,0;2.6071,4.0002,0;-1.3012,1.7514,0;7.6086,7.2124,0;7.7203,4.5334,0;8.2152,4.9441,0;5.9512,6.6684,0;6.9008,4.3949,0;5.7635,5.2548,0;2.5932,6.1092,0;2.4163,6.7938,0;3.1009,6.9707,0;4.4648,9.0939,0;4.456,8.0939,0;3.9604,8.5983,0;8.4558,8.0585,0;8.4647,9.0585,0;8.9602,8.5541,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.0978,3.9314,0;4.5952,3.0639,0;5.4559,8.0851,0;5.4648,9.085,0;7.4647,9.0673,0;7.4559,8.0674,0;6.4647,9.0762,0;4.5835,7.0246,0;4.9653,4.4288,0;5.4627,3.5613,0;
Duplicates	CHEMBL5198125_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198125_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198125_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198125_p7.sdf