CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12743_p7 (10532)

Formula C₃₂H₃₃N₂O

MW 461.63

InChIKey VCPMZDWBEWTGNW-MRMCJXHANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.3

logP 6.2324

PSA 24.75

MR 151.189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.89618

PM7_Total_Energy_ev -5036.24816

PM7_Electronic_Energy_ev -49258.47048

PM7_Dipole_Debye 13.83393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.16

PM7_LUMO_Energy_ev -3.874

PM7_COSMO_Area_square_ang 497.22

PM7_COSMO_Volue_cubic_ang 599.97

PM7_Electron_Affinity_ev 3.874

PM7_Ionization_Energy_ev 11.16

PM7_Energy_Gap_ev 7.286

PM7_Global_Hardness_ev 3.643

PM7_Global_Softness_ev 0.2744990392533626

PM7_Chemical_Potential_ev -7.517

PM7_Electronigativity_ev 7.517

PM7_Back_Donation_Energy_ev -0.91075

PM7_Electrophilicity_ev 7.7553237716167995

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

SMILES c1ccc(cc1)C(c2ccccc2)CC(=O)N3CC[NH+](CC3)C(c4ccccc4)c5ccccc5

Canonical_SMILES O=C(N1CC[NH+](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/p+1/fC32H33N2O/h34H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:4.4797,.009,0;.7192,-6.5042,0;-2.6827,5.727,0;2.6159,5.2737,0;3.4796,.0119,0;4.9822,-.8556,0;1.7193,-6.5071,0;.2167,-5.6396,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;2.977,-.8586,0;4.4796,-1.7261,0;2.2219,-5.6366,0;.7193,-4.7691,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;3.4745,-1.7321,0;1.7244,-4.7631,0;-1.3875,4.1894,0;1.0784,3.9785,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-2.7476,0;2.5994,-3.2476,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-2.7476,0;4.7297,.442,0;.4692,-6.9372,0;-3.0049,6.1094,0;2.9983,5.5958,0;3.2303,.4453,0;5.4822,-.8549,0;1.9686,-6.9405,0;-.2833,-5.6403,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;2.477,-.8572,0;4.7309,-2.1584,0;2.7219,-5.6381,0;.468,-4.3368,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;-.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;1.4834,-3.1806,0;1.9834,-2.3146,0;3.0325,-3.4976,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB12743_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12743_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12743_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12743_p7.sdf

Formula	C₃₂H₃₃N₂O
MW	461.63
InChIKey	VCPMZDWBEWTGNW-MRMCJXHANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.3
logP	6.2324
PSA	24.75
MR	151.189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.89618
PM7_Total_Energy_ev	-5036.24816
PM7_Electronic_Energy_ev	-49258.47048
PM7_Dipole_Debye	13.83393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.16
PM7_LUMO_Energy_ev	-3.874
PM7_COSMO_Area_square_ang	497.22
PM7_COSMO_Volue_cubic_ang	599.97
PM7_Electron_Affinity_ev	3.874
PM7_Ionization_Energy_ev	11.16
PM7_Energy_Gap_ev	7.286
PM7_Global_Hardness_ev	3.643
PM7_Global_Softness_ev	0.2744990392533626
PM7_Chemical_Potential_ev	-7.517
PM7_Electronigativity_ev	7.517
PM7_Back_Donation_Energy_ev	-0.91075
PM7_Electrophilicity_ev	7.7553237716167995
OPENEYE_Name	1-(4-benzhydrylpiperazin-4-ium-1-yl)-3,3-diphenyl-propan-1-one
SMILES	c1ccc(cc1)C(c2ccccc2)CC(=O)N3CC[NH+](CC3)C(c4ccccc4)c5ccccc5
Canonical_SMILES	O=C(N1CC[NH+](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/p+1/fC32H33N2O/h34H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:4.4797,.009,0;.7192,-6.5042,0;-2.6827,5.727,0;2.6159,5.2737,0;3.4796,.0119,0;4.9822,-.8556,0;1.7193,-6.5071,0;.2167,-5.6396,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;2.977,-.8586,0;4.4796,-1.7261,0;2.2219,-5.6366,0;.7193,-4.7691,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;3.4745,-1.7321,0;1.7244,-4.7631,0;-1.3875,4.1894,0;1.0784,3.9785,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-2.7476,0;2.5994,-3.2476,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-2.7476,0;4.7297,.442,0;.4692,-6.9372,0;-3.0049,6.1094,0;2.9983,5.5958,0;3.2303,.4453,0;5.4822,-.8549,0;1.9686,-6.9405,0;-.2833,-5.6403,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;2.477,-.8572,0;4.7309,-2.1584,0;2.7219,-5.6381,0;.468,-4.3368,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;-.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;1.4834,-3.1806,0;1.9834,-2.3146,0;3.0325,-3.4976,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB12743_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12743_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12743_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12743_p7.sdf