CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01227_p7 (1439)

Formula C₂₃H₃₂NO₂

MW 354.51

InChIKey XBMIVRRWGCYBTQ-BESAVYQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

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 5.78

logP 3.2375

PSA 30.74

MR 109.287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.28099

PM7_Total_Energy_ev -4027.34042

PM7_Electronic_Energy_ev -38128.99331

PM7_Dipole_Debye 12.43476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.836

PM7_LUMO_Energy_ev -3.699

PM7_COSMO_Area_square_ang 371.37

PM7_COSMO_Volue_cubic_ang 486.73

PM7_Electron_Affinity_ev 3.699

PM7_Ionization_Energy_ev 11.836

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -7.7675

PM7_Electronigativity_ev 7.7675

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 7.414778941870468

OPENEYE_Name [(1~{S},4~{S})-4-acetoxy-1-methyl-3,3-diphenyl-hexyl]-dimethyl-ammonium

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

Canonical_SMILES CC[C@@H](C(c1ccccc1)(c1ccccc1)C[C@@H]([NH+](C)C)C)OC(=O)C

InChI 1/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/p+1/fC23H32NO2/h24H/q+1

InChI_3D 1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/p+1/t18-,22-/m0/s1

AuxInfo 1/1/N:15,16,14,17,18,19,1,2,3,4,5,6,7,8,9,10,20,21,13,11,12,22,23,24,25,26/E:(4,5)(7,8)(9,10,11,12)(13,14,15,16)(20,21)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;;;;s15;;s16s20;s19;s11s12s20s22;s17s18s21;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;/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;-1.866,2.2604,0;-2.7321,2.7604,0;-2,4.7604,0;2,4.7604,0;3,2.7604,0;4,3.7604,0;-2,3.7604,0;1,3.7604,0;2,3.7604,0;-1,3.7604,0;0,3.7604,0;3,3.7604,0;-1.866,1.2604,0;-1,2.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;-2.9821,2.3274,0;-2.4821,3.1934,0;-3.1651,3.0104,0;-1.5,4.7604,0;-2.5,4.7604,0;-2,5.2604,0;1.5,4.7604,0;2.5,4.7604,0;2,5.2604,0;2.5,2.7604,0;3.5,2.7604,0;3,2.2604,0;4,4.2604,0;4,3.2604,0;4.5,3.7604,0;-2,3.2604,0;-2.5,3.7604,0;1,4.2604,0;1,3.2604,0;2,3.2604,0;-1,4.2604,0;3,4.2604,0;

Duplicates DB01227_p7;DB01433_s0_p7;DB01522_p7;DB01555_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01227_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01227_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01227_p7.sdf

Formula	C₂₃H₃₂NO₂
MW	354.51
InChIKey	XBMIVRRWGCYBTQ-BESAVYQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
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	5.78
logP	3.2375
PSA	30.74
MR	109.287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.28099
PM7_Total_Energy_ev	-4027.34042
PM7_Electronic_Energy_ev	-38128.99331
PM7_Dipole_Debye	12.43476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.836
PM7_LUMO_Energy_ev	-3.699
PM7_COSMO_Area_square_ang	371.37
PM7_COSMO_Volue_cubic_ang	486.73
PM7_Electron_Affinity_ev	3.699
PM7_Ionization_Energy_ev	11.836
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-7.7675
PM7_Electronigativity_ev	7.7675
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	7.414778941870468
OPENEYE_Name	[(1~{S},4~{S})-4-acetoxy-1-methyl-3,3-diphenyl-hexyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)(CC(C)[NH+](C)C)C(CC)OC(=O)C
Canonical_SMILES	CC[C@@H](C(c1ccccc1)(c1ccccc1)C[C@@H]([NH+](C)C)C)OC(=O)C
InChI	1/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/p+1/fC23H32NO2/h24H/q+1
InChI_3D	1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/p+1/t18-,22-/m0/s1
AuxInfo	1/1/N:15,16,14,17,18,19,1,2,3,4,5,6,7,8,9,10,20,21,13,11,12,22,23,24,25,26/E:(4,5)(7,8)(9,10,11,12)(13,14,15,16)(20,21)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;;;;s15;;s16s20;s19;s11s12s20s22;s17s18s21;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;/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;-1.866,2.2604,0;-2.7321,2.7604,0;-2,4.7604,0;2,4.7604,0;3,2.7604,0;4,3.7604,0;-2,3.7604,0;1,3.7604,0;2,3.7604,0;-1,3.7604,0;0,3.7604,0;3,3.7604,0;-1.866,1.2604,0;-1,2.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;-2.9821,2.3274,0;-2.4821,3.1934,0;-3.1651,3.0104,0;-1.5,4.7604,0;-2.5,4.7604,0;-2,5.2604,0;1.5,4.7604,0;2.5,4.7604,0;2,5.2604,0;2.5,2.7604,0;3.5,2.7604,0;3,2.2604,0;4,4.2604,0;4,3.2604,0;4.5,3.7604,0;-2,3.2604,0;-2.5,3.7604,0;1,4.2604,0;1,3.2604,0;2,3.2604,0;-1,4.2604,0;3,4.2604,0;
Duplicates	DB01227_p7;DB01433_s0_p7;DB01522_p7;DB01555_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01227_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01227_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01227_p7.sdf