CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103533_s0 (3638)

Formula C₃₀H₃₂N₄O₃

MW 496.61

InChIKey QTAOPXCZAASSDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.91418

PSA 86.53

MR 148.645

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.37517

PM7_Total_Energy_ev -5745.84317

PM7_Electronic_Energy_ev -57377.35396

PM7_Dipole_Debye 5.29346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 501.17

PM7_COSMO_Volue_cubic_ang 619.41

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.774

PM7_Global_Hardness_ev 4.387

PM7_Global_Softness_ev 0.22794620469569182

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.09675

PM7_Electrophilicity_ev 2.8481879416457714

OPENEYE_Name ethyl 4-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-4-oxo-2,2-diphenyl-butanoate

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)(c4ccccc4)C(=O)OCC

Canonical_SMILES CCOC(=O)C(c1ccccc1)(c1ccccc1)CC(=O)N1CCN(CC1)[C@@H](c1cccnc1C)C#N

InChI 1/C30H32N4O3/c1-3-37-29(36)30(24-11-6-4-7-12-24,25-13-8-5-9-14-25)21-28(35)34-19-17-33(18-20-34)27(22-31)26-15-10-16-32-23(26)2/h4-16,27H,3,17-21H2,1-2H3

InChI_3D 1S/C30H32N4O3/c1-3-37-29(36)30(24-11-6-4-7-12-24,25-13-8-5-9-14-25)21-28(35)34-19-17-33(18-20-34)27(22-31)26-15-10-16-32-23(26)2/h4-16,27H,3,17-21H2,1-2H3/t27-/m1/s1

AuxInfo 1/0/N:26,25,28,2,3,4,5,6,7,8,9,10,11,12,13,14,23,24,21,22,27,1,18,15,16,17,29,19,20,30,31,32,34,33,35,36,37/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(24,25)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;;s21;s22;s18;;s19;s26;s1s17;s15s16s20s27;t1;d14s18;s19s21s22;s23s24s29;d19;d20;s20s28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:1.2315,-.8691,0;5.7098,1.867,0;9.4608,-4.6517,0;6.7099,1.8684,0;5.206,1.0031,0;8.4607,-4.6531,0;9.9646,-3.7878,0;-.8675,.4975,0;7.2112,.9972,0;5.7074,.1319,0;7.9594,-3.7819,0;9.4632,-2.9165,0;;-.8675,1.5027,0;6.7125,.1245,0;8.4581,-2.9092,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;8.452,-.8936,0;4.3417,-.5126,0;3.4722,-2.0138,0;3.472,-.0088,0;2.6024,-1.51,0;2.3856,2.3732,0;10.187,1.1039,0;6.7185,-1.8911,0;9.3202,.6051,0;1.7328,-.0038,0;7.5853,-1.3923,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.8503,-3.3898,0;9.3173,-1.3949,0;8.4535,.1064,0;5.4605,2.3004,0;9.7101,-5.085,0;6.9599,2.3014,0;4.706,1.0046,0;8.2107,-5.0861,0;10.4645,-3.7893,0;-1.3001,.2469,0;7.7112,.9979,0;5.4555,-.3001,0;7.4594,-3.7826,0;9.7151,-2.4846,0;0,-.5,0;-1.3012,1.7514,0;4.8339,-.6011,0;4.5139,-.0432,0;3.1506,-2.3966,0;3.7937,-2.3967,0;3.7947,.3731,0;3.1527,.3759,0;2.1098,-1.4243,0;2.4317,-1.9799,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;9.9376,1.5373,0;10.4364,.6705,0;10.6204,1.3533,0;6.4692,-1.4577,0;6.9679,-2.3245,0;9.5696,.1718,0;9.0709,1.0385,0;1.9834,.4289,0;

Duplicates CHEMBL103533_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103533_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103533_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103533_s0.sdf

Formula	C₃₀H₃₂N₄O₃
MW	496.61
InChIKey	QTAOPXCZAASSDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.91418
PSA	86.53
MR	148.645
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.37517
PM7_Total_Energy_ev	-5745.84317
PM7_Electronic_Energy_ev	-57377.35396
PM7_Dipole_Debye	5.29346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	501.17
PM7_COSMO_Volue_cubic_ang	619.41
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.774
PM7_Global_Hardness_ev	4.387
PM7_Global_Softness_ev	0.22794620469569182
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.09675
PM7_Electrophilicity_ev	2.8481879416457714
OPENEYE_Name	ethyl 4-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-4-oxo-2,2-diphenyl-butanoate
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)(c4ccccc4)C(=O)OCC
Canonical_SMILES	CCOC(=O)C(c1ccccc1)(c1ccccc1)CC(=O)N1CCN(CC1)[C@@H](c1cccnc1C)C#N
InChI	1/C30H32N4O3/c1-3-37-29(36)30(24-11-6-4-7-12-24,25-13-8-5-9-14-25)21-28(35)34-19-17-33(18-20-34)27(22-31)26-15-10-16-32-23(26)2/h4-16,27H,3,17-21H2,1-2H3
InChI_3D	1S/C30H32N4O3/c1-3-37-29(36)30(24-11-6-4-7-12-24,25-13-8-5-9-14-25)21-28(35)34-19-17-33(18-20-34)27(22-31)26-15-10-16-32-23(26)2/h4-16,27H,3,17-21H2,1-2H3/t27-/m1/s1
AuxInfo	1/0/N:26,25,28,2,3,4,5,6,7,8,9,10,11,12,13,14,23,24,21,22,27,1,18,15,16,17,29,19,20,30,31,32,34,33,35,36,37/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(24,25)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;;s21;s22;s18;;s19;s26;s1s17;s15s16s20s27;t1;d14s18;s19s21s22;s23s24s29;d19;d20;s20s28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:1.2315,-.8691,0;5.7098,1.867,0;9.4608,-4.6517,0;6.7099,1.8684,0;5.206,1.0031,0;8.4607,-4.6531,0;9.9646,-3.7878,0;-.8675,.4975,0;7.2112,.9972,0;5.7074,.1319,0;7.9594,-3.7819,0;9.4632,-2.9165,0;;-.8675,1.5027,0;6.7125,.1245,0;8.4581,-2.9092,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;8.452,-.8936,0;4.3417,-.5126,0;3.4722,-2.0138,0;3.472,-.0088,0;2.6024,-1.51,0;2.3856,2.3732,0;10.187,1.1039,0;6.7185,-1.8911,0;9.3202,.6051,0;1.7328,-.0038,0;7.5853,-1.3923,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.8503,-3.3898,0;9.3173,-1.3949,0;8.4535,.1064,0;5.4605,2.3004,0;9.7101,-5.085,0;6.9599,2.3014,0;4.706,1.0046,0;8.2107,-5.0861,0;10.4645,-3.7893,0;-1.3001,.2469,0;7.7112,.9979,0;5.4555,-.3001,0;7.4594,-3.7826,0;9.7151,-2.4846,0;0,-.5,0;-1.3012,1.7514,0;4.8339,-.6011,0;4.5139,-.0432,0;3.1506,-2.3966,0;3.7937,-2.3967,0;3.7947,.3731,0;3.1527,.3759,0;2.1098,-1.4243,0;2.4317,-1.9799,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;9.9376,1.5373,0;10.4364,.6705,0;10.6204,1.3533,0;6.4692,-1.4577,0;6.9679,-2.3245,0;9.5696,.1718,0;9.0709,1.0385,0;1.9834,.4289,0;
Duplicates	CHEMBL103533_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103533_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103533_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103533_s0.sdf