CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01461_p7 (1646)

Formula C₂₀H₂₆NO₃

MW 328.43

InChIKey RHUWRJWFHUKVED-XCXVYEFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 1.6544

PSA 39.97

MR 95.9507

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.72382

PM7_Total_Energy_ev -3871.89557

PM7_Electronic_Energy_ev -31876.86356

PM7_Dipole_Debye 22.42225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.473

PM7_LUMO_Energy_ev -4.276

PM7_COSMO_Area_square_ang 367.28

PM7_COSMO_Volue_cubic_ang 430.64

PM7_Electron_Affinity_ev 4.276

PM7_Ionization_Energy_ev 11.473

PM7_Energy_Gap_ev 7.197

PM7_Global_Hardness_ev 3.5985

PM7_Global_Softness_ev 0.2778935667639294

PM7_Chemical_Potential_ev -7.8745

PM7_Electronigativity_ev 7.8745

PM7_Back_Donation_Energy_ev -0.899625

PM7_Electrophilicity_ev 8.615777441989717

OPENEYE_Name 2-(2-ethoxy-2,2-diphenyl-acetyl)oxyethyl-dimethyl-ammonium

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

Canonical_SMILES CCOC(c1ccccc1)(c1ccccc1)C(=O)OCC[NH+](C)C

InChI 1/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3/p+1/fC20H26NO3/h21H/q+1

InChI_3D 1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3/p+1

AuxInfo 1/1/N:14,15,16,18,1,2,3,4,5,6,7,8,9,10,17,19,11,12,13,20,21,22,23,24/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14;s17;s11s12s13;s15s16s17;d13;s13s19;s18s20;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:;0,7.5208,0;-.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;3,3.7604,0;-4.5,3.6264,0;-5.5,4.6264,0;-3.5,4.6264,0;2,3.7604,0;-2.5,4.6264,0;0,3.7604,0;-4.5,4.6264,0;-1.5,2.8944,0;-1.5,4.6264,0;1,3.7604,0;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;3,4.2604,0;3,3.2604,0;3.5,3.7604,0;-4,3.6264,0;-5,3.6264,0;-4.5,3.1264,0;-5.5,4.1264,0;-5.5,5.1264,0;-6,4.6264,0;-3.5,4.1264,0;-3.5,5.1264,0;2,3.2604,0;2,4.2604,0;-2.5,4.1264,0;-2.5,5.1264,0;-4.5,5.1264,0;

Duplicates DB01461_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01461_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01461_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01461_p7.sdf

Formula	C₂₀H₂₆NO₃
MW	328.43
InChIKey	RHUWRJWFHUKVED-XCXVYEFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	1.6544
PSA	39.97
MR	95.9507
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.72382
PM7_Total_Energy_ev	-3871.89557
PM7_Electronic_Energy_ev	-31876.86356
PM7_Dipole_Debye	22.42225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.473
PM7_LUMO_Energy_ev	-4.276
PM7_COSMO_Area_square_ang	367.28
PM7_COSMO_Volue_cubic_ang	430.64
PM7_Electron_Affinity_ev	4.276
PM7_Ionization_Energy_ev	11.473
PM7_Energy_Gap_ev	7.197
PM7_Global_Hardness_ev	3.5985
PM7_Global_Softness_ev	0.2778935667639294
PM7_Chemical_Potential_ev	-7.8745
PM7_Electronigativity_ev	7.8745
PM7_Back_Donation_Energy_ev	-0.899625
PM7_Electrophilicity_ev	8.615777441989717
OPENEYE_Name	2-(2-ethoxy-2,2-diphenyl-acetyl)oxyethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OCC[NH+](C)C)OCC
Canonical_SMILES	CCOC(c1ccccc1)(c1ccccc1)C(=O)OCC[NH+](C)C
InChI	1/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3/p+1/fC20H26NO3/h21H/q+1
InChI_3D	1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3/p+1
AuxInfo	1/1/N:14,15,16,18,1,2,3,4,5,6,7,8,9,10,17,19,11,12,13,20,21,22,23,24/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14;s17;s11s12s13;s15s16s17;d13;s13s19;s18s20;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:;0,7.5208,0;-.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;3,3.7604,0;-4.5,3.6264,0;-5.5,4.6264,0;-3.5,4.6264,0;2,3.7604,0;-2.5,4.6264,0;0,3.7604,0;-4.5,4.6264,0;-1.5,2.8944,0;-1.5,4.6264,0;1,3.7604,0;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;3,4.2604,0;3,3.2604,0;3.5,3.7604,0;-4,3.6264,0;-5,3.6264,0;-4.5,3.1264,0;-5.5,4.1264,0;-5.5,5.1264,0;-6,4.6264,0;-3.5,4.1264,0;-3.5,5.1264,0;2,3.2604,0;2,4.2604,0;-2.5,4.1264,0;-2.5,5.1264,0;-4.5,5.1264,0;
Duplicates	DB01461_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01461_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01461_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01461_p7.sdf