CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192336_p0 (2534709)

Formula C₂₈H₃₆N₂O₄

MW 464.6

InChIKey MHVLLFYTOTWBMK-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 5.3952

PSA 87.66

MR 135.18

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.47575

PM7_Total_Energy_ev -5479.34516

PM7_Electronic_Energy_ev -51309.22345

PM7_Dipole_Debye 6.61424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 504.66

PM7_COSMO_Volue_cubic_ang 600.85

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 8.868

PM7_Global_Hardness_ev 4.434

PM7_Global_Softness_ev 0.2255299954894001

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -1.1085

PM7_Electrophilicity_ev 2.638314050518719

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

SMILES c1ccc(cc1)c2ccc(cc2C)CNC3CC(=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)NCc1ccc(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/h30,32H

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)/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:23,24,21,22,26,27,1,2,3,4,5,7,6,8,17,13,25,12,16,11,9,14,28,10,19,18,20,15,30,29,32,33,31,34/E:(1,2)(5,6)(8,9)(10,11)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.8721,5.2605,0;.8631,5.2655,0;0,2.0104,0;0,3.7604,0;-.0089,5.7655,0;.872,4.2604,0;-1.5903,10.1391,0;-2.2244,9.3658,0;-3.2107,9.5313,0;1.4902,9.0511,0;-1.8773,8.428,0;-.5989,9.9728,0;-.886,8.2617,0;-.2417,9.0333,0;2.3901,3.3899,0;2.351,9.56,0;-2.6272,12.702,0;1.3726,12.7433,0;-.0133,6.7655,0;-1.6272,12.7123,0;.3727,12.733,0;-.6273,12.7226,0;.6191,9.5422,0;-.0177,7.7655,0;-3.5605,10.4681,0;1.5005,8.0512,0;-3.847,8.7599,0;-.617,11.7227,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-1.3058,5.5092,0;1.2946,5.5181,0;-1.7659,10.6072,0;-1.8736,7.928,0;-2.3692,8.338,0;-.1076,10.0657,0;-1.054,7.7908,0;.0821,8.6523,0;2.1414,2.9561,0;2.6388,3.8236,0;2.8238,3.1412,0;2.0966,9.9904,0;2.6055,9.1296,0;2.7815,9.8144,0;-2.6323,13.202,0;-2.622,12.2021,0;-3.1271,12.6969,0;1.3778,12.2433,0;1.3675,13.2432,0;1.8726,12.7484,0;.4866,6.7677,0;-.5133,6.7633,0;-1.6221,12.2124,0;-1.6324,13.2123,0;.3675,13.2329,0;.3778,12.233,0;-.6324,13.2226,0;.6139,10.0421,0;.4142,8.0174,0;-4.3402,8.8426,0;

Duplicates CHEMBL5192336_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192336_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192336_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192336_p0.sdf

Formula	C₂₈H₃₆N₂O₄
MW	464.6
InChIKey	MHVLLFYTOTWBMK-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	5.3952
PSA	87.66
MR	135.18
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.47575
PM7_Total_Energy_ev	-5479.34516
PM7_Electronic_Energy_ev	-51309.22345
PM7_Dipole_Debye	6.61424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	504.66
PM7_COSMO_Volue_cubic_ang	600.85
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	8.868
PM7_Global_Hardness_ev	4.434
PM7_Global_Softness_ev	0.2255299954894001
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-1.1085
PM7_Electrophilicity_ev	2.638314050518719
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[(3-methyl-4-phenyl-phenyl)methylamino]cyclohexene-1-carboxylic acid
SMILES	c1ccc(cc1)c2ccc(cc2C)CNC3CC(=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)NCc1ccc(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/h30,32H
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)/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:23,24,21,22,26,27,1,2,3,4,5,7,6,8,17,13,25,12,16,11,9,14,28,10,19,18,20,15,30,29,32,33,31,34/E:(1,2)(5,6)(8,9)(10,11)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.8721,5.2605,0;.8631,5.2655,0;0,2.0104,0;0,3.7604,0;-.0089,5.7655,0;.872,4.2604,0;-1.5903,10.1391,0;-2.2244,9.3658,0;-3.2107,9.5313,0;1.4902,9.0511,0;-1.8773,8.428,0;-.5989,9.9728,0;-.886,8.2617,0;-.2417,9.0333,0;2.3901,3.3899,0;2.351,9.56,0;-2.6272,12.702,0;1.3726,12.7433,0;-.0133,6.7655,0;-1.6272,12.7123,0;.3727,12.733,0;-.6273,12.7226,0;.6191,9.5422,0;-.0177,7.7655,0;-3.5605,10.4681,0;1.5005,8.0512,0;-3.847,8.7599,0;-.617,11.7227,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-1.3058,5.5092,0;1.2946,5.5181,0;-1.7659,10.6072,0;-1.8736,7.928,0;-2.3692,8.338,0;-.1076,10.0657,0;-1.054,7.7908,0;.0821,8.6523,0;2.1414,2.9561,0;2.6388,3.8236,0;2.8238,3.1412,0;2.0966,9.9904,0;2.6055,9.1296,0;2.7815,9.8144,0;-2.6323,13.202,0;-2.622,12.2021,0;-3.1271,12.6969,0;1.3778,12.2433,0;1.3675,13.2432,0;1.8726,12.7484,0;.4866,6.7677,0;-.5133,6.7633,0;-1.6221,12.2124,0;-1.6324,13.2123,0;.3675,13.2329,0;.3778,12.233,0;-.6324,13.2226,0;.6139,10.0421,0;.4142,8.0174,0;-4.3402,8.8426,0;
Duplicates	CHEMBL5192336_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192336_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192336_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192336_p0.sdf