CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11609_p7 (9316)

Formula C₂₀H₂₆NO

MW 296.43

InChIKey WCJFBSYALHQBSK-FSLXVYKONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 2.4864

PSA 21.51

MR 93.7807

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.85978

PM7_Total_Energy_ev -3281.75338

PM7_Electronic_Energy_ev -27562.59604

PM7_Dipole_Debye 16.75452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.985

PM7_LUMO_Energy_ev -4.064

PM7_COSMO_Area_square_ang 337.93

PM7_COSMO_Volue_cubic_ang 405.14

PM7_Electron_Affinity_ev 4.064

PM7_Ionization_Energy_ev 11.985

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -8.0245

PM7_Electronigativity_ev 8.0245

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 8.129352386062365

OPENEYE_Name dimethyl-(4-oxo-3,3-diphenyl-hexyl)ammonium

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)CC)CC[NH+](C)C

Canonical_SMILES CCC(=O)C(c1ccccc1)(c1ccccc1)CC[NH+](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/p+1/fC20H26NO/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;0,2.0104,0;0,4.7604,0;-1,3.0104,0;-2,4.7425,0;3,4.0104,0;4,3.0104,0;-1.5,3.8764,0;1,3.0104,0;2,3.0104,0;0,3.0104,0;3,3.0104,0;-1.5,2.1444,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;-2.433,4.4925,0;-1.567,4.9925,0;-2.25,5.1755,0;2.5,4.0104,0;3.5,4.0104,0;3,4.5104,0;4,3.5104,0;4,2.5104,0;4.5,3.0104,0;-1.933,3.6264,0;-1.067,4.1264,0;1,2.5104,0;1,3.5104,0;2,3.5104,0;2,2.5104,0;3,2.5104,0;

Duplicates DB11609_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11609_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11609_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11609_p7.sdf

Formula	C₂₀H₂₆NO
MW	296.43
InChIKey	WCJFBSYALHQBSK-FSLXVYKONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	2.4864
PSA	21.51
MR	93.7807
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.85978
PM7_Total_Energy_ev	-3281.75338
PM7_Electronic_Energy_ev	-27562.59604
PM7_Dipole_Debye	16.75452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.985
PM7_LUMO_Energy_ev	-4.064
PM7_COSMO_Area_square_ang	337.93
PM7_COSMO_Volue_cubic_ang	405.14
PM7_Electron_Affinity_ev	4.064
PM7_Ionization_Energy_ev	11.985
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-8.0245
PM7_Electronigativity_ev	8.0245
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	8.129352386062365
OPENEYE_Name	dimethyl-(4-oxo-3,3-diphenyl-hexyl)ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)CC)CC[NH+](C)C
Canonical_SMILES	CCC(=O)C(c1ccccc1)(c1ccccc1)CC[NH+](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/p+1/fC20H26NO/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;0,2.0104,0;0,4.7604,0;-1,3.0104,0;-2,4.7425,0;3,4.0104,0;4,3.0104,0;-1.5,3.8764,0;1,3.0104,0;2,3.0104,0;0,3.0104,0;3,3.0104,0;-1.5,2.1444,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;-2.433,4.4925,0;-1.567,4.9925,0;-2.25,5.1755,0;2.5,4.0104,0;3.5,4.0104,0;3,4.5104,0;4,3.5104,0;4,2.5104,0;4.5,3.0104,0;-1.933,3.6264,0;-1.067,4.1264,0;1,2.5104,0;1,3.5104,0;2,3.5104,0;2,2.5104,0;3,2.5104,0;
Duplicates	DB11609_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11609_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11609_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11609_p7.sdf