CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12743_p0 (10531)

Formula C₃₂H₃₂N₂O

MW 460.62

InChIKey VCPMZDWBEWTGNW-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 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.3

logP 6.0182

PSA 23.55

MR 150.226

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.99283

PM7_Total_Energy_ev -5028.83427

PM7_Electronic_Energy_ev -48467.19147

PM7_Dipole_Debye 3.63543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -0.039

PM7_COSMO_Area_square_ang 495.99

PM7_COSMO_Volue_cubic_ang 592.7

PM7_Electron_Affinity_ev 0.039

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 8.934

PM7_Global_Hardness_ev 4.467

PM7_Global_Softness_ev 0.2238638907544213

PM7_Chemical_Potential_ev -4.506

PM7_Electronigativity_ev 4.506

PM7_Back_Donation_Energy_ev -1.11675

PM7_Electrophilicity_ev 2.2726702484889185

OPENEYE_Name 1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenyl-propan-1-one

SMILES c1ccc(cc1)C(c2ccccc2)CC(=O)N3CCN(CC3)C(c4ccccc4)c5ccccc5

Canonical_SMILES O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)CC(c1ccccc1)c1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,26,27,28,29,30,21,22,23,24,31,25,32,33,34,35/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(26,27)(28,29)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;s26;s27;s25;s21s22s30;s23s24;s25s26s27;s28s29s32;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;s29;s30;s30;s31;s32;/rC:-2.7449,.009,0;1.0155,-6.5042,0;.8674,7.023,0;4.6278,3.2626,0;-1.7448,.0119,0;-3.2474,-.8556,0;.0155,-6.5071,0;1.5181,-5.6396,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;-1.2422,-.8586,0;-2.7448,-1.7261,0;-.4871,-5.6366,0;1.0155,-4.7691,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;-1.7397,-1.7321,0;.0103,-4.7631,0;.8674,5.0126,0;2.6174,3.2626,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,-2.7476,0;-.8647,-3.2476,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.7476,0;-2.9949,.442,0;1.2655,-6.9372,0;.8674,7.523,0;5.1278,3.2626,0;-1.4955,.4453,0;-3.7474,-.8549,0;-.2339,-6.9405,0;2.0181,-5.6403,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;-.7422,-.8571,0;-2.9961,-2.1584,0;-.9871,-5.6381,0;1.2668,-4.3368,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.2514,-3.1806,0;-.2486,-2.3146,0;-1.2977,-3.4976,0;.3674,3.2626,0;

Duplicates DB12743_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12743_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12743_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12743_p0.sdf

Formula	C₃₂H₃₂N₂O
MW	460.62
InChIKey	VCPMZDWBEWTGNW-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	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.3
logP	6.0182
PSA	23.55
MR	150.226
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.99283
PM7_Total_Energy_ev	-5028.83427
PM7_Electronic_Energy_ev	-48467.19147
PM7_Dipole_Debye	3.63543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-0.039
PM7_COSMO_Area_square_ang	495.99
PM7_COSMO_Volue_cubic_ang	592.7
PM7_Electron_Affinity_ev	0.039
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	8.934
PM7_Global_Hardness_ev	4.467
PM7_Global_Softness_ev	0.2238638907544213
PM7_Chemical_Potential_ev	-4.506
PM7_Electronigativity_ev	4.506
PM7_Back_Donation_Energy_ev	-1.11675
PM7_Electrophilicity_ev	2.2726702484889185
OPENEYE_Name	1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenyl-propan-1-one
SMILES	c1ccc(cc1)C(c2ccccc2)CC(=O)N3CCN(CC3)C(c4ccccc4)c5ccccc5
Canonical_SMILES	O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)CC(c1ccccc1)c1ccccc1
InChI	1/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2
InChI_3D	1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,26,27,28,29,30,21,22,23,24,31,25,32,33,34,35/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(26,27)(28,29)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;s26;s27;s25;s21s22s30;s23s24;s25s26s27;s28s29s32;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;s29;s30;s30;s31;s32;/rC:-2.7449,.009,0;1.0155,-6.5042,0;.8674,7.023,0;4.6278,3.2626,0;-1.7448,.0119,0;-3.2474,-.8556,0;.0155,-6.5071,0;1.5181,-5.6396,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;-1.2422,-.8586,0;-2.7448,-1.7261,0;-.4871,-5.6366,0;1.0155,-4.7691,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;-1.7397,-1.7321,0;.0103,-4.7631,0;.8674,5.0126,0;2.6174,3.2626,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,-2.7476,0;-.8647,-3.2476,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.7476,0;-2.9949,.442,0;1.2655,-6.9372,0;.8674,7.523,0;5.1278,3.2626,0;-1.4955,.4453,0;-3.7474,-.8549,0;-.2339,-6.9405,0;2.0181,-5.6403,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;-.7422,-.8571,0;-2.9961,-2.1584,0;-.9871,-5.6381,0;1.2668,-4.3368,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.2514,-3.1806,0;-.2486,-2.3146,0;-1.2977,-3.4976,0;.3674,3.2626,0;
Duplicates	DB12743_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12743_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12743_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12743_p0.sdf