CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198401_p7 (2541324)

Formula C₂₈H₃₆N₂O₄

MW 464.6

InChIKey HZTRIABPXFPWKK-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 3.9781

PSA 92.24

MR 136.438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.61724

PM7_Total_Energy_ev -5477.72899

PM7_Electronic_Energy_ev -51838.04156

PM7_Dipole_Debye 20.84517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.727

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 499.01

PM7_COSMO_Volue_cubic_ang 597.03

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 7.727

PM7_Energy_Gap_ev 6.519

PM7_Global_Hardness_ev 3.2595

PM7_Global_Softness_ev 0.3067955207853965

PM7_Chemical_Potential_ev -4.4675

PM7_Electronigativity_ev 4.4675

PM7_Back_Donation_Energy_ev -0.814875

PM7_Electrophilicity_ev 3.0615978294216903

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

SMILES c1ccc(cc1)c2ccc(c(c2)C)C[NH2+]C3CC(=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)[NH2+]Cc1ccc(cc1C)c1ccccc1)C(=O)O)CC

InChI 1/C28H36N2O4/c1-5-24(6-2)34-26-16-23(28(32)33)15-25(27(26)30-19(4)31)29-17-22-13-12-21(14-18(22)3)20-10-8-7-9-11-20/h7-14,16,24-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/f/h29-30H

InChI_3D 1S/C28H36N2O4/c1-5-24(6-2)34-26-16-23(28(32)33)15-25(27(26)30-19(4)31)29-17-22-13-12-21(14-18(22)3)20-10-8-7-9-11-20/h7-14,16,24-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/p+1/t25-,26+,27+/m0/s1

AuxInfo 1/1/N:23,24,21,22,26,27,1,2,3,4,5,6,7,8,17,13,25,12,16,9,10,11,14,28,19,18,20,15,30,29,32,31,33,34/E:(1,2)(5,6)(8,9)(10,11)(32,33)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s7;s8d11;;d13;s14;;s14;s13;s17;s18s19;s12;s16;;;s11;s23;s24;s26s27;s16s20;s19s25;d15;d16;s15;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;-.8675,1.5027,0;.8675,1.5027,0;.8653,4.2617,0;.8697,5.2617,0;-.8698,4.2643,0;0,2.0104,0;0,3.7604,0;-.0001,5.7656,0;-.8743,5.2694,0;1.3037,11.0529,0;.3184,11.2242,0;-.0232,12.164,0;2.5235,7.462,0;-.327,10.4603,0;1.647,10.1082,0;.0164,9.5155,0;1.0051,9.3347,0;-1.7396,5.7707,0;3.3903,6.9633,0;5.1081,12.1134,0;4.3802,9.3802,0;.0043,6.7655,0;4.2429,11.6121,0;3.8789,10.2455,0;3.3776,11.1108,0;2.522,8.462,0;.0087,7.7655,0;.62,12.9298,0;1.6582,6.9607,0;-1.0079,12.3381,0;2.5123,10.6095,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,4.011,0;1.3034,5.5104,0;-1.3024,4.0136,0;1.6247,11.4362,0;-.7603,10.2109,0;-.6474,10.8441,0;1.9697,9.7263,0;-.4762,9.4299,0;.833,8.8652,0;-1.4889,6.2033,0;-1.9902,5.338,0;-2.1722,6.0213,0;3.1409,6.5299,0;3.6396,7.3966,0;3.8236,6.7139,0;5.3588,11.6807,0;4.8575,12.546,0;5.5408,12.364,0;3.9475,9.1296,0;4.8128,9.6309,0;4.6308,8.9476,0;-.4957,6.7677,0;.5043,6.7633,0;3.9922,12.0447,0;4.4935,11.1794,0;4.3115,10.4961,0;3.4462,9.9948,0;3.1269,11.5434,0;2.9546,8.7126,0;.5087,7.7633,0;-.4913,7.7677,0;

Duplicates CHEMBL5198401_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198401_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198401_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198401_p7.sdf

Formula	C₂₈H₃₆N₂O₄
MW	464.6
InChIKey	HZTRIABPXFPWKK-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	3.9781
PSA	92.24
MR	136.438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.61724
PM7_Total_Energy_ev	-5477.72899
PM7_Electronic_Energy_ev	-51838.04156
PM7_Dipole_Debye	20.84517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.727
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	499.01
PM7_COSMO_Volue_cubic_ang	597.03
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	7.727
PM7_Energy_Gap_ev	6.519
PM7_Global_Hardness_ev	3.2595
PM7_Global_Softness_ev	0.3067955207853965
PM7_Chemical_Potential_ev	-4.4675
PM7_Electronigativity_ev	4.4675
PM7_Back_Donation_Energy_ev	-0.814875
PM7_Electrophilicity_ev	3.0615978294216903
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[(2-methyl-4-phenyl-phenyl)methylammonio]cyclohexene-1-carboxylate
SMILES	c1ccc(cc1)c2ccc(c(c2)C)C[NH2+]C3CC(=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)[NH2+]Cc1ccc(cc1C)c1ccccc1)C(=O)O)CC
InChI	1/C28H36N2O4/c1-5-24(6-2)34-26-16-23(28(32)33)15-25(27(26)30-19(4)31)29-17-22-13-12-21(14-18(22)3)20-10-8-7-9-11-20/h7-14,16,24-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/f/h29-30H
InChI_3D	1S/C28H36N2O4/c1-5-24(6-2)34-26-16-23(28(32)33)15-25(27(26)30-19(4)31)29-17-22-13-12-21(14-18(22)3)20-10-8-7-9-11-20/h7-14,16,24-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/p+1/t25-,26+,27+/m0/s1
AuxInfo	1/1/N:23,24,21,22,26,27,1,2,3,4,5,6,7,8,17,13,25,12,16,9,10,11,14,28,19,18,20,15,30,29,32,31,33,34/E:(1,2)(5,6)(8,9)(10,11)(32,33)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s7;s8d11;;d13;s14;;s14;s13;s17;s18s19;s12;s16;;;s11;s23;s24;s26s27;s16s20;s19s25;d15;d16;s15;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;-.8675,1.5027,0;.8675,1.5027,0;.8653,4.2617,0;.8697,5.2617,0;-.8698,4.2643,0;0,2.0104,0;0,3.7604,0;-.0001,5.7656,0;-.8743,5.2694,0;1.3037,11.0529,0;.3184,11.2242,0;-.0232,12.164,0;2.5235,7.462,0;-.327,10.4603,0;1.647,10.1082,0;.0164,9.5155,0;1.0051,9.3347,0;-1.7396,5.7707,0;3.3903,6.9633,0;5.1081,12.1134,0;4.3802,9.3802,0;.0043,6.7655,0;4.2429,11.6121,0;3.8789,10.2455,0;3.3776,11.1108,0;2.522,8.462,0;.0087,7.7655,0;.62,12.9298,0;1.6582,6.9607,0;-1.0079,12.3381,0;2.5123,10.6095,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,4.011,0;1.3034,5.5104,0;-1.3024,4.0136,0;1.6247,11.4362,0;-.7603,10.2109,0;-.6474,10.8441,0;1.9697,9.7263,0;-.4762,9.4299,0;.833,8.8652,0;-1.4889,6.2033,0;-1.9902,5.338,0;-2.1722,6.0213,0;3.1409,6.5299,0;3.6396,7.3966,0;3.8236,6.7139,0;5.3588,11.6807,0;4.8575,12.546,0;5.5408,12.364,0;3.9475,9.1296,0;4.8128,9.6309,0;4.6308,8.9476,0;-.4957,6.7677,0;.5043,6.7633,0;3.9922,12.0447,0;4.4935,11.1794,0;4.3115,10.4961,0;3.4462,9.9948,0;3.1269,11.5434,0;2.9546,8.7126,0;.5087,7.7633,0;-.4913,7.7677,0;
Duplicates	CHEMBL5198401_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198401_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198401_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198401_p7.sdf