CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11609_p0 (9315)

Formula C₂₀H₂₅NO

MW 295.42

InChIKey WCJFBSYALHQBSK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 3.9035

PSA 20.31

MR 92.523

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.99428

PM7_Total_Energy_ev -3274.67283

PM7_Electronic_Energy_ev -27177.99006

PM7_Dipole_Debye 3.66712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 334.08

PM7_COSMO_Volue_cubic_ang 399.05

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 8.88

PM7_Global_Hardness_ev 4.44

PM7_Global_Softness_ev 0.22522522522522523

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.11

PM7_Electrophilicity_ev 2.1980545045045043

OPENEYE_Name 6-(dimethylamino)-4,4-diphenyl-hexan-3-one

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)CC)CCN(C)C

Canonical_SMILES CCC(=O)C(c1ccccc1)(c1ccccc1)CCN(C)C

InChI 1/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3

InChI_3D 1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,11,12,13,20,21,22/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/rA:47nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13s14;;s18;s11s12s13s18;s15s16s19;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-1,3.7604,0;-2,5.4925,0;3.5,2.8944,0;3.5,4.6264,0;-1.5,4.6264,0;1,3.7604,0;2,3.7604,0;0,3.7604,0;3,3.7604,0;-1.5,2.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-2.433,5.2425,0;-1.567,5.7425,0;-2.25,5.9255,0;3.067,2.6444,0;3.933,3.1444,0;3.75,2.4614,0;3.933,4.3764,0;3.067,4.8764,0;3.75,5.0594,0;-1.933,4.3764,0;-1.067,4.8764,0;1,4.2604,0;1,3.2604,0;2,3.2604,0;2,4.2604,0;

Duplicates DB11609_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11609_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11609_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11609_p0.sdf

Formula	C₂₀H₂₅NO
MW	295.42
InChIKey	WCJFBSYALHQBSK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	3.9035
PSA	20.31
MR	92.523
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.99428
PM7_Total_Energy_ev	-3274.67283
PM7_Electronic_Energy_ev	-27177.99006
PM7_Dipole_Debye	3.66712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	334.08
PM7_COSMO_Volue_cubic_ang	399.05
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	8.88
PM7_Global_Hardness_ev	4.44
PM7_Global_Softness_ev	0.22522522522522523
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.11
PM7_Electrophilicity_ev	2.1980545045045043
OPENEYE_Name	6-(dimethylamino)-4,4-diphenyl-hexan-3-one
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)CC)CCN(C)C
Canonical_SMILES	CCC(=O)C(c1ccccc1)(c1ccccc1)CCN(C)C
InChI	1/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3
InChI_3D	1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,11,12,13,20,21,22/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/rA:47nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13s14;;s18;s11s12s13s18;s15s16s19;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-1,3.7604,0;-2,5.4925,0;3.5,2.8944,0;3.5,4.6264,0;-1.5,4.6264,0;1,3.7604,0;2,3.7604,0;0,3.7604,0;3,3.7604,0;-1.5,2.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-2.433,5.2425,0;-1.567,5.7425,0;-2.25,5.9255,0;3.067,2.6444,0;3.933,3.1444,0;3.75,2.4614,0;3.933,4.3764,0;3.067,4.8764,0;3.75,5.0594,0;-1.933,4.3764,0;-1.067,4.8764,0;1,4.2604,0;1,3.2604,0;2,3.2604,0;2,4.2604,0;
Duplicates	DB11609_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11609_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11609_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11609_p0.sdf