CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13380_p0 (11122)

Formula C₂₀H₂₅NO₃

MW 327.42

InChIKey GUONSMXZEYTWML-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 8

Unbranched_Chain 2

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 3.67

logP 2.8059

PSA 49.77

MR 94.8078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.34398

PM7_Total_Energy_ev -3865.465

PM7_Electronic_Energy_ev -32042.12802

PM7_Dipole_Debye 1.69806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 346.32

PM7_COSMO_Volue_cubic_ang 425.73

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -4.442

PM7_Electronigativity_ev 4.442

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 2.265369001148106

OPENEYE_Name [2-(dimethylamino)-2-methyl-propyl] 2-hydroxy-2,2-diphenyl-acetate

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

Canonical_SMILES CN(C(COC(=O)C(c1ccccc1)(c1ccccc1)O)(C)C)C

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

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

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,11,12,13,20,19,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(16,17)/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11s12s13;s14s15s18;s16s17s20;d13;s19;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;/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;-3.5,3.8944,0;-4.5,2.8944,0;-4.366,1.3944,0;-2.634,1.3944,0;-2.5,2.8944,0;0,3.7604,0;-3.5,2.8944,0;-3.5,1.8944,0;-1.5,4.6264,0;1,3.7604,0;-1.5,2.8944,0;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;-3,3.8944,0;-4,3.8944,0;-3.5,4.3944,0;-4.5,3.3944,0;-4.5,2.3944,0;-5,2.8944,0;-4.616,1.8274,0;-4.116,.9614,0;-4.799,1.1444,0;-2.884,.9614,0;-2.201,1.1444,0;-2.384,1.8274,0;-2.5,2.3944,0;-2.5,3.3944,0;1.25,4.1934,0;

Duplicates DB13380_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13380_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13380_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13380_p0.sdf

Formula	C₂₀H₂₅NO₃
MW	327.42
InChIKey	GUONSMXZEYTWML-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	8
Unbranched_Chain	2
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	3.67
logP	2.8059
PSA	49.77
MR	94.8078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.34398
PM7_Total_Energy_ev	-3865.465
PM7_Electronic_Energy_ev	-32042.12802
PM7_Dipole_Debye	1.69806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	346.32
PM7_COSMO_Volue_cubic_ang	425.73
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-4.442
PM7_Electronigativity_ev	4.442
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	2.265369001148106
OPENEYE_Name	[2-(dimethylamino)-2-methyl-propyl] 2-hydroxy-2,2-diphenyl-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OCC(C)(C)N(C)C)O
Canonical_SMILES	CN(C(COC(=O)C(c1ccccc1)(c1ccccc1)O)(C)C)C
InChI	1/C20H25NO3/c1-19(2,21(3)4)15-24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3
InChI_3D	1S/C20H25NO3/c1-19(2,21(3)4)15-24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,11,12,13,20,19,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(16,17)/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11s12s13;s14s15s18;s16s17s20;d13;s19;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;/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;-3.5,3.8944,0;-4.5,2.8944,0;-4.366,1.3944,0;-2.634,1.3944,0;-2.5,2.8944,0;0,3.7604,0;-3.5,2.8944,0;-3.5,1.8944,0;-1.5,4.6264,0;1,3.7604,0;-1.5,2.8944,0;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;-3,3.8944,0;-4,3.8944,0;-3.5,4.3944,0;-4.5,3.3944,0;-4.5,2.3944,0;-5,2.8944,0;-4.616,1.8274,0;-4.116,.9614,0;-4.799,1.1444,0;-2.884,.9614,0;-2.201,1.1444,0;-2.384,1.8274,0;-2.5,2.3944,0;-2.5,3.3944,0;1.25,4.1934,0;
Duplicates	DB13380_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13380_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13380_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13380_p0.sdf