CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192336_p7 (2534710)

Formula C₂₈H₃₆N₂O₄

MW 464.6

InChIKey MHVLLFYTOTWBMK-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 -109.29757

PM7_Total_Energy_ev -5477.71869

PM7_Electronic_Energy_ev -51652.34129

PM7_Dipole_Debye 22.18076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.695

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 501.55

PM7_COSMO_Volue_cubic_ang 594.6

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 7.695

PM7_Energy_Gap_ev 6.569

PM7_Global_Hardness_ev 3.2845

PM7_Global_Softness_ev 0.3044603440401888

PM7_Chemical_Potential_ev -4.4105

PM7_Electronigativity_ev 4.4105

PM7_Back_Donation_Energy_ev -0.821125

PM7_Electrophilicity_ev 2.961258981580149

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

SMILES c1ccc(cc1)c2ccc(cc2C)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(c(c1)C)c1ccccc1)C(=O)O)CC

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

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

AuxInfo 1/1/N:23,24,21,22,26,27,1,2,3,4,5,7,6,8,17,13,25,12,16,11,9,14,28,10,19,18,20,15,30,29,32,31,33,34/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;s6s9;s7d8;s8d10;;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;.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;1.3127,10.3029,0;.3275,10.4741,0;-.0141,11.414,0;2.5325,6.7119,0;-.3179,9.7102,0;1.6561,9.3581,0;.0254,8.7655,0;1.0142,8.5847,0;-2.3901,2.6399,0;3.3993,6.2132,0;4.3892,8.6302,0;2.384,12.0913,0;.0133,6.0155,0;3.8879,9.4955,0;2.8853,11.226,0;3.3866,10.3607,0;2.531,7.7119,0;.0177,7.0155,0;.629,12.1797,0;1.6673,6.2106,0;-.9988,11.5881,0;2.5214,9.8594,0;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;1.6338,10.6862,0;-.7513,9.4609,0;-.6384,10.094,0;1.9788,8.9762,0;-.4672,8.6799,0;.842,8.1152,0;-2.1414,2.2061,0;-2.8238,2.3912,0;-2.6388,3.0736,0;3.15,5.7798,0;3.6487,6.6466,0;3.8327,5.9639,0;4.8219,8.8808,0;3.9566,8.3795,0;4.6399,8.1976,0;1.9514,11.8406,0;2.8167,12.3419,0;2.1334,12.5239,0;-.4866,6.0177,0;.5133,6.0133,0;3.4553,9.2448,0;4.3206,9.7461,0;3.318,11.4767,0;2.4527,10.9754,0;3.8193,10.6114,0;2.9637,7.9626,0;.5177,7.0133,0;-.4822,7.0177,0;

Duplicates CHEMBL5192336_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192336_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192336_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192336_p7.sdf

Formula	C₂₈H₃₆N₂O₄
MW	464.6
InChIKey	MHVLLFYTOTWBMK-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	-109.29757
PM7_Total_Energy_ev	-5477.71869
PM7_Electronic_Energy_ev	-51652.34129
PM7_Dipole_Debye	22.18076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.695
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	501.55
PM7_COSMO_Volue_cubic_ang	594.6
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	7.695
PM7_Energy_Gap_ev	6.569
PM7_Global_Hardness_ev	3.2845
PM7_Global_Softness_ev	0.3044603440401888
PM7_Chemical_Potential_ev	-4.4105
PM7_Electronigativity_ev	4.4105
PM7_Back_Donation_Energy_ev	-0.821125
PM7_Electrophilicity_ev	2.961258981580149
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[(3-methyl-4-phenyl-phenyl)methylammonio]cyclohexene-1-carboxylate
SMILES	c1ccc(cc1)c2ccc(cc2C)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(c(c1)C)c1ccccc1)C(=O)O)CC
InChI	1/C28H36N2O4/c1-5-23(6-2)34-26-16-22(28(32)33)15-25(27(26)30-19(4)31)29-17-20-12-13-24(18(3)14-20)21-10-8-7-9-11-21/h7-14,16,23,25-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/f/h29-30H
InChI_3D	1S/C28H36N2O4/c1-5-23(6-2)34-26-16-22(28(32)33)15-25(27(26)30-19(4)31)29-17-20-12-13-24(18(3)14-20)21-10-8-7-9-11-21/h7-14,16,23,25-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/p+1/t25-,26+,27+/m0/s1
AuxInfo	1/1/N:23,24,21,22,26,27,1,2,3,4,5,7,6,8,17,13,25,12,16,11,9,14,28,10,19,18,20,15,30,29,32,31,33,34/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;s6s9;s7d8;s8d10;;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;.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;1.3127,10.3029,0;.3275,10.4741,0;-.0141,11.414,0;2.5325,6.7119,0;-.3179,9.7102,0;1.6561,9.3581,0;.0254,8.7655,0;1.0142,8.5847,0;-2.3901,2.6399,0;3.3993,6.2132,0;4.3892,8.6302,0;2.384,12.0913,0;.0133,6.0155,0;3.8879,9.4955,0;2.8853,11.226,0;3.3866,10.3607,0;2.531,7.7119,0;.0177,7.0155,0;.629,12.1797,0;1.6673,6.2106,0;-.9988,11.5881,0;2.5214,9.8594,0;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;1.6338,10.6862,0;-.7513,9.4609,0;-.6384,10.094,0;1.9788,8.9762,0;-.4672,8.6799,0;.842,8.1152,0;-2.1414,2.2061,0;-2.8238,2.3912,0;-2.6388,3.0736,0;3.15,5.7798,0;3.6487,6.6466,0;3.8327,5.9639,0;4.8219,8.8808,0;3.9566,8.3795,0;4.6399,8.1976,0;1.9514,11.8406,0;2.8167,12.3419,0;2.1334,12.5239,0;-.4866,6.0177,0;.5133,6.0133,0;3.4553,9.2448,0;4.3206,9.7461,0;3.318,11.4767,0;2.4527,10.9754,0;3.8193,10.6114,0;2.9637,7.9626,0;.5177,7.0133,0;-.4822,7.0177,0;
Duplicates	CHEMBL5192336_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192336_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192336_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192336_p7.sdf