CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01461_p0 (1645)

Formula C₂₀H₂₅NO₃

MW 327.42

InChIKey RHUWRJWFHUKVED-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 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 3.0715

PSA 38.77

MR 94.693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.46897

PM7_Total_Energy_ev -3864.91353

PM7_Electronic_Energy_ev -31498.81948

PM7_Dipole_Debye 2.23149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 364.87

PM7_COSMO_Volue_cubic_ang 426.78

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 8.934

PM7_Global_Hardness_ev 4.467

PM7_Global_Softness_ev 0.2238638907544213

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -1.11675

PM7_Electrophilicity_ev 2.2026075665995073

OPENEYE_Name 2-(dimethylamino)ethyl 2-ethoxy-2,2-diphenyl-acetate

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

Canonical_SMILES CCOC(c1ccccc1)(c1ccccc1)C(=O)OCCN(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

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

AuxInfo 1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3,3.0104,0;-5,1.2783,0;-5,3.0104,0;-3.5,2.1444,0;2,3.0104,0;-2.5,2.1444,0;0,3.0104,0;-4.5,2.1444,0;-1.5,3.8764,0;-1.5,2.1444,0;1,3.0104,0;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;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;-4.567,1.0283,0;-5.433,1.5283,0;-5.25,.8453,0;-4.567,3.2604,0;-5.25,3.4434,0;-5.433,2.7604,0;-3.5,1.6444,0;-3.5,2.6444,0;2,2.5104,0;2,3.5104,0;-2.5,2.6444,0;-2.5,1.6444,0;

Duplicates DB01461_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01461_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01461_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01461_p0.sdf

Formula	C₂₀H₂₅NO₃
MW	327.42
InChIKey	RHUWRJWFHUKVED-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	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	3.0715
PSA	38.77
MR	94.693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.46897
PM7_Total_Energy_ev	-3864.91353
PM7_Electronic_Energy_ev	-31498.81948
PM7_Dipole_Debye	2.23149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	364.87
PM7_COSMO_Volue_cubic_ang	426.78
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	8.934
PM7_Global_Hardness_ev	4.467
PM7_Global_Softness_ev	0.2238638907544213
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-1.11675
PM7_Electrophilicity_ev	2.2026075665995073
OPENEYE_Name	2-(dimethylamino)ethyl 2-ethoxy-2,2-diphenyl-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OCCN(C)C)OCC
Canonical_SMILES	CCOC(c1ccccc1)(c1ccccc1)C(=O)OCCN(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
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
AuxInfo	1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3,3.0104,0;-5,1.2783,0;-5,3.0104,0;-3.5,2.1444,0;2,3.0104,0;-2.5,2.1444,0;0,3.0104,0;-4.5,2.1444,0;-1.5,3.8764,0;-1.5,2.1444,0;1,3.0104,0;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;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;-4.567,1.0283,0;-5.433,1.5283,0;-5.25,.8453,0;-4.567,3.2604,0;-5.25,3.4434,0;-5.433,2.7604,0;-3.5,1.6444,0;-3.5,2.6444,0;2,2.5104,0;2,3.5104,0;-2.5,2.6444,0;-2.5,1.6444,0;
Duplicates	DB01461_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01461_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01461_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01461_p0.sdf