CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09023_p0 (8670)

Formula C₂₀H₂₅NO₃

MW 327.42

InChIKey IVQOFBKHQCTVQV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 2.8075

PSA 49.77

MR 94.7698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.15829

PM7_Total_Energy_ev -3865.49025

PM7_Electronic_Energy_ev -30919.6282

PM7_Dipole_Debye 3.67725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.076

PM7_COSMO_Area_square_ang 364.94

PM7_COSMO_Volue_cubic_ang 423.24

PM7_Electron_Affinity_ev 0.076

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.77

PM7_Global_Hardness_ev 4.385

PM7_Global_Softness_ev 0.22805017103762829

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -1.09625

PM7_Electrophilicity_ev 2.2691586088939566

OPENEYE_Name 2-(diethylamino)ethyl 2-hydroxy-2,2-diphenyl-acetate

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

Canonical_SMILES CCN(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

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

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,11,12,13,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.5,3.8764,0;-5.5,.4123,0;-5,3.0104,0;-5,1.2783,0;-3.5,2.1444,0;-2.5,2.1444,0;0,3.0104,0;-4.5,2.1444,0;-1.5,3.8764,0;1,3.0104,0;-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;-5.067,4.1264,0;-5.933,3.6264,0;-5.75,4.3094,0;-5.067,.1623,0;-5.933,.6623,0;-5.75,-.0207,0;-5.433,2.7604,0;-4.567,3.2604,0;-5.433,1.5283,0;-4.567,1.0283,0;-3.5,2.6444,0;-3.5,1.6444,0;-2.5,2.6444,0;-2.5,1.6444,0;1.25,3.4434,0;

Duplicates DB09023_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09023_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09023_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09023_p0.sdf

Formula	C₂₀H₂₅NO₃
MW	327.42
InChIKey	IVQOFBKHQCTVQV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	2.8075
PSA	49.77
MR	94.7698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.15829
PM7_Total_Energy_ev	-3865.49025
PM7_Electronic_Energy_ev	-30919.6282
PM7_Dipole_Debye	3.67725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.076
PM7_COSMO_Area_square_ang	364.94
PM7_COSMO_Volue_cubic_ang	423.24
PM7_Electron_Affinity_ev	0.076
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.77
PM7_Global_Hardness_ev	4.385
PM7_Global_Softness_ev	0.22805017103762829
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-1.09625
PM7_Electrophilicity_ev	2.2691586088939566
OPENEYE_Name	2-(diethylamino)ethyl 2-hydroxy-2,2-diphenyl-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OCCN(CC)CC)O
Canonical_SMILES	CCN(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
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
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,11,12,13,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.5,3.8764,0;-5.5,.4123,0;-5,3.0104,0;-5,1.2783,0;-3.5,2.1444,0;-2.5,2.1444,0;0,3.0104,0;-4.5,2.1444,0;-1.5,3.8764,0;1,3.0104,0;-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;-5.067,4.1264,0;-5.933,3.6264,0;-5.75,4.3094,0;-5.067,.1623,0;-5.933,.6623,0;-5.75,-.0207,0;-5.433,2.7604,0;-4.567,3.2604,0;-5.433,1.5283,0;-4.567,1.0283,0;-3.5,2.6444,0;-3.5,1.6444,0;-2.5,2.6444,0;-2.5,1.6444,0;1.25,3.4434,0;
Duplicates	DB09023_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09023_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09023_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09023_p0.sdf