CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193505_s0 (2536007)

Formula C₃₂H₃₂N₂O

MW 460.62

InChIKey ZOENGJDIXPVWDI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.62

logP 7.8246

PSA 41.13

MR 145.283

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.00967

PM7_Total_Energy_ev -5029.04991

PM7_Electronic_Energy_ev -50017.73448

PM7_Dipole_Debye 5.16995

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.115

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 484.98

PM7_COSMO_Volue_cubic_ang 586.16

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 8.115

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.043

PM7_Electronigativity_ev 4.043

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 2.0071032662082513

OPENEYE_Name (2~{R},6~{S})-2-[(~{R})-anilino(phenyl)methyl]-6-[(~{S})-anilino(phenyl)methyl]cyclohexanone

SMILES c1ccc(cc1)C(C2C(=O)C(CCC2)C(c3ccccc3)Nc4ccccc4)Nc5ccccc5

Canonical_SMILES O=C1[C@H](CCC[C@H]1[C@@H](c1ccccc1)Nc1ccccc1)[C@H](c1ccccc1)Nc1ccccc1

InChI 1/C32H32N2O/c35-32-28(30(24-14-5-1-6-15-24)33-26-18-9-3-10-19-26)22-13-23-29(32)31(25-16-7-2-8-17-25)34-27-20-11-4-12-21-27/h1-12,14-21,28-31,33-34H,13,22-23H2

InChI_3D 1S/C32H32N2O/c35-32-28(30(24-14-5-1-6-15-24)33-26-18-9-3-10-19-26)22-13-23-29(32)31(25-16-7-2-8-17-25)34-27-20-11-4-12-21-27/h1-12,14-21,28-31,33-34H,13,22-23H2/t28-,29+,30+,31-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,26,13,14,15,16,17,18,19,20,27,28,21,22,23,24,29,30,31,32,25,33,34,35/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15,16,17)(18,19,20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(33,34)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;s26;s26;s25s27;s25s28;s21s29;s22s30;s23s31;s24s32;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;/rC:;-6.2414,-.6908,0;2.5052,6.3675,0;-5.1828,6.8201,0;-.8675,.4975,0;.8675,.4975,0;-6.7388,.1768,0;-5.2414,-.6996,0;1.5052,6.3704,0;3.0077,5.5029,0;-4.3183,6.3175,0;-6.0533,6.3277,0;-.8675,1.5027,0;.8675,1.5027,0;-6.231,1.0443,0;-4.7336,.168,0;1.0026,5.4999,0;2.5051,4.6324,0;-4.3242,5.3123,0;-6.0592,5.3226,0;0,2.0104,0;-5.2259,1.0443,0;1.5,4.6264,0;-5.1947,4.8098,0;-2.6932,3.4129,0;-2.3402,5.3921,0;-1.5735,4.75,0;-3.2815,5.0546,0;-1.75,3.7604,0;-3.458,4.065,0;0,3.7604,0;-4.342,2.5547,0;1,3.7604,0;-5.205,3.0598,0;-2.8688,2.4284,0;0,-.5,0;-6.4939,-1.1223,0;2.7552,6.8005,0;-5.1799,7.3201,0;-1.3001,.2469,0;1.3001,.2469,0;-7.2388,.179,0;-4.9946,-1.1344,0;1.2558,6.8038,0;3.5077,5.5036,0;-3.8842,6.5656,0;-6.4844,6.5809,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.4798,1.4781,0;-4.2337,.1636,0;.5026,5.5013,0;2.7564,4.2001,0;-3.892,5.0611,0;-6.4944,5.0764,0;-2.5889,5.8258,0;-1.9568,5.7131,0;-1.3235,5.183,0;-1.1038,4.5785,0;-3.7815,5.0561,0;-3.3665,5.5474,0;-1.6622,3.2682,0;-3.9272,4.2379,0;0,4.2604,0;-3.9104,2.3021,0;1.25,3.3274,0;-5.6395,2.8123,0;

Duplicates CHEMBL5193505_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193505_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193505_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193505_s0.sdf

Formula	C₃₂H₃₂N₂O
MW	460.62
InChIKey	ZOENGJDIXPVWDI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.62
logP	7.8246
PSA	41.13
MR	145.283
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.00967
PM7_Total_Energy_ev	-5029.04991
PM7_Electronic_Energy_ev	-50017.73448
PM7_Dipole_Debye	5.16995
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.115
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	484.98
PM7_COSMO_Volue_cubic_ang	586.16
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	8.115
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.043
PM7_Electronigativity_ev	4.043
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	2.0071032662082513
OPENEYE_Name	(2~{R},6~{S})-2-[(~{R})-anilino(phenyl)methyl]-6-[(~{S})-anilino(phenyl)methyl]cyclohexanone
SMILES	c1ccc(cc1)C(C2C(=O)C(CCC2)C(c3ccccc3)Nc4ccccc4)Nc5ccccc5
Canonical_SMILES	O=C1[C@H](CCC[C@H]1[C@@H](c1ccccc1)Nc1ccccc1)[C@H](c1ccccc1)Nc1ccccc1
InChI	1/C32H32N2O/c35-32-28(30(24-14-5-1-6-15-24)33-26-18-9-3-10-19-26)22-13-23-29(32)31(25-16-7-2-8-17-25)34-27-20-11-4-12-21-27/h1-12,14-21,28-31,33-34H,13,22-23H2
InChI_3D	1S/C32H32N2O/c35-32-28(30(24-14-5-1-6-15-24)33-26-18-9-3-10-19-26)22-13-23-29(32)31(25-16-7-2-8-17-25)34-27-20-11-4-12-21-27/h1-12,14-21,28-31,33-34H,13,22-23H2/t28-,29+,30+,31-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,26,13,14,15,16,17,18,19,20,27,28,21,22,23,24,29,30,31,32,25,33,34,35/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15,16,17)(18,19,20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(33,34)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;s26;s26;s25s27;s25s28;s21s29;s22s30;s23s31;s24s32;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;/rC:;-6.2414,-.6908,0;2.5052,6.3675,0;-5.1828,6.8201,0;-.8675,.4975,0;.8675,.4975,0;-6.7388,.1768,0;-5.2414,-.6996,0;1.5052,6.3704,0;3.0077,5.5029,0;-4.3183,6.3175,0;-6.0533,6.3277,0;-.8675,1.5027,0;.8675,1.5027,0;-6.231,1.0443,0;-4.7336,.168,0;1.0026,5.4999,0;2.5051,4.6324,0;-4.3242,5.3123,0;-6.0592,5.3226,0;0,2.0104,0;-5.2259,1.0443,0;1.5,4.6264,0;-5.1947,4.8098,0;-2.6932,3.4129,0;-2.3402,5.3921,0;-1.5735,4.75,0;-3.2815,5.0546,0;-1.75,3.7604,0;-3.458,4.065,0;0,3.7604,0;-4.342,2.5547,0;1,3.7604,0;-5.205,3.0598,0;-2.8688,2.4284,0;0,-.5,0;-6.4939,-1.1223,0;2.7552,6.8005,0;-5.1799,7.3201,0;-1.3001,.2469,0;1.3001,.2469,0;-7.2388,.179,0;-4.9946,-1.1344,0;1.2558,6.8038,0;3.5077,5.5036,0;-3.8842,6.5656,0;-6.4844,6.5809,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.4798,1.4781,0;-4.2337,.1636,0;.5026,5.5013,0;2.7564,4.2001,0;-3.892,5.0611,0;-6.4944,5.0764,0;-2.5889,5.8258,0;-1.9568,5.7131,0;-1.3235,5.183,0;-1.1038,4.5785,0;-3.7815,5.0561,0;-3.3665,5.5474,0;-1.6622,3.2682,0;-3.9272,4.2379,0;0,4.2604,0;-3.9104,2.3021,0;1.25,3.3274,0;-5.6395,2.8123,0;
Duplicates	CHEMBL5193505_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193505_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193505_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193505_s0.sdf