CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09023_p7 (8671)

Formula C₂₀H₂₆NO₃

MW 328.43

InChIKey IVQOFBKHQCTVQV-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 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 1.3904

PSA 50.97

MR 96.0275

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.83348

PM7_Total_Energy_ev -3872.57898

PM7_Electronic_Energy_ev -31317.72363

PM7_Dipole_Debye 19.3961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.822

PM7_LUMO_Energy_ev -4.044

PM7_COSMO_Area_square_ang 368.55

PM7_COSMO_Volue_cubic_ang 431.14

PM7_Electron_Affinity_ev 4.044

PM7_Ionization_Energy_ev 11.822

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -7.933

PM7_Electronigativity_ev 7.933

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 8.091088840318848

OPENEYE_Name diethyl-[2-(2-hydroxy-2,2-diphenyl-acetyl)oxyethyl]ammonium

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

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

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

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

AuxInfo 1/1/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,11,12,13,20,21,22,23,24/E:(1,2)(3,4)(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;s15;;s18;s11s12s13;s16s17s18;d13;s20;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;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;4.5,6.6264,0;6.5,4.6264,0;4.5,5.6264,0;5.5,4.6264,0;3.5,4.6264,0;2.5,4.6264,0;0,3.7604,0;4.5,4.6264,0;1.5,2.8944,0;-1,3.7604,0;1.5,4.6264,0;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;4,6.6264,0;5,6.6264,0;4.5,7.1264,0;6.5,5.1264,0;6.5,4.1264,0;7,4.6264,0;5,5.6264,0;4,5.6264,0;5.5,4.1264,0;5.5,5.1264,0;3.5,5.1264,0;3.5,4.1264,0;2.5,4.1264,0;2.5,5.1264,0;-1.25,4.1934,0;4.5,4.1264,0;

Duplicates DB09023_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09023_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09023_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09023_p7.sdf

Formula	C₂₀H₂₆NO₃
MW	328.43
InChIKey	IVQOFBKHQCTVQV-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	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	1.3904
PSA	50.97
MR	96.0275
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.83348
PM7_Total_Energy_ev	-3872.57898
PM7_Electronic_Energy_ev	-31317.72363
PM7_Dipole_Debye	19.3961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.822
PM7_LUMO_Energy_ev	-4.044
PM7_COSMO_Area_square_ang	368.55
PM7_COSMO_Volue_cubic_ang	431.14
PM7_Electron_Affinity_ev	4.044
PM7_Ionization_Energy_ev	11.822
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-7.933
PM7_Electronigativity_ev	7.933
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	8.091088840318848
OPENEYE_Name	diethyl-[2-(2-hydroxy-2,2-diphenyl-acetyl)oxyethyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OCC[NH+](CC)CC)O
Canonical_SMILES	CC[NH+](CCOC(=O)C(c1ccccc1)(c1ccccc1)O)CC
InChI	1/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3/p+1/fC20H26NO3/h21H/q+1
InChI_3D	1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3/p+1
AuxInfo	1/1/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,11,12,13,20,21,22,23,24/E:(1,2)(3,4)(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;s15;;s18;s11s12s13;s16s17s18;d13;s20;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;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;4.5,6.6264,0;6.5,4.6264,0;4.5,5.6264,0;5.5,4.6264,0;3.5,4.6264,0;2.5,4.6264,0;0,3.7604,0;4.5,4.6264,0;1.5,2.8944,0;-1,3.7604,0;1.5,4.6264,0;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;4,6.6264,0;5,6.6264,0;4.5,7.1264,0;6.5,5.1264,0;6.5,4.1264,0;7,4.6264,0;5,5.6264,0;4,5.6264,0;5.5,4.1264,0;5.5,5.1264,0;3.5,5.1264,0;3.5,4.1264,0;2.5,4.1264,0;2.5,5.1264,0;-1.25,4.1934,0;4.5,4.1264,0;
Duplicates	DB09023_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09023_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09023_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09023_p7.sdf