CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15888_p0 (12643)

Formula C₂₁H₂₅NO₃

MW 339.43

InChIKey RZWPJFMNFATBEG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

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 3.66

logP 2.8895

PSA 49.77

MR 101.378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.19569

PM7_Total_Energy_ev -3988.18405

PM7_Electronic_Energy_ev -34052.34897

PM7_Dipole_Debye 2.76285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev 0.071

PM7_COSMO_Area_square_ang 343.37

PM7_COSMO_Volue_cubic_ang 437.01

PM7_Electron_Affinity_ev -0.071

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 8.742

PM7_Global_Hardness_ev 4.371

PM7_Global_Softness_ev 0.22878059940517045

PM7_Chemical_Potential_ev -4.3

PM7_Electronigativity_ev 4.3

PM7_Back_Donation_Energy_ev -1.09275

PM7_Electrophilicity_ev 2.1150766415008007

OPENEYE_Name 2-(1-piperidyl)ethyl 2-hydroxy-2,2-diphenyl-acetate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OCCN3CCCCC3)O

Canonical_SMILES O=C(C(c1ccccc1)(c1ccccc1)O)OCCN1CCCCC1

InChI 1/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2

InChI_3D 1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2

AuxInfo 1/0/N:1,2,14,3,4,5,6,15,16,7,8,9,10,17,18,19,20,11,12,13,21,22,23,24,25/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/rA:50nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;s19;s11s12s13;s17s18s19;d13;s21;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:2.8944,6.5104,0;-4.6264,6.5104,0;2.3969,5.6429,0;2.3969,7.3779,0;-4.1289,7.3779,0;-4.1289,5.6429,0;1.3917,5.6429,0;1.3917,7.3779,0;-3.1237,7.3779,0;-3.1237,5.6429,0;.884,6.5104,0;-2.616,6.5104,0;-.866,5.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,4.0104,0;-.866,6.5104,0;0,2.0104,0;-1.7321,5.0104,0;-.866,7.5104,0;0,5.0104,0;3.3944,6.5104,0;-5.1264,6.5104,0;2.6475,5.2103,0;2.6475,7.8106,0;-4.3796,7.8105,0;-4.3796,5.2102,0;1.143,5.2092,0;1.143,7.8116,0;-2.875,7.8116,0;-2.875,5.2092,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.299,7.7604,0;

Duplicates DB15888_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15888_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15888_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15888_p0.sdf

Formula	C₂₁H₂₅NO₃
MW	339.43
InChIKey	RZWPJFMNFATBEG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
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	3.66
logP	2.8895
PSA	49.77
MR	101.378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.19569
PM7_Total_Energy_ev	-3988.18405
PM7_Electronic_Energy_ev	-34052.34897
PM7_Dipole_Debye	2.76285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	0.071
PM7_COSMO_Area_square_ang	343.37
PM7_COSMO_Volue_cubic_ang	437.01
PM7_Electron_Affinity_ev	-0.071
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	8.742
PM7_Global_Hardness_ev	4.371
PM7_Global_Softness_ev	0.22878059940517045
PM7_Chemical_Potential_ev	-4.3
PM7_Electronigativity_ev	4.3
PM7_Back_Donation_Energy_ev	-1.09275
PM7_Electrophilicity_ev	2.1150766415008007
OPENEYE_Name	2-(1-piperidyl)ethyl 2-hydroxy-2,2-diphenyl-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OCCN3CCCCC3)O
Canonical_SMILES	O=C(C(c1ccccc1)(c1ccccc1)O)OCCN1CCCCC1
InChI	1/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2
InChI_3D	1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2
AuxInfo	1/0/N:1,2,14,3,4,5,6,15,16,7,8,9,10,17,18,19,20,11,12,13,21,22,23,24,25/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/rA:50nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;s19;s11s12s13;s17s18s19;d13;s21;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:2.8944,6.5104,0;-4.6264,6.5104,0;2.3969,5.6429,0;2.3969,7.3779,0;-4.1289,7.3779,0;-4.1289,5.6429,0;1.3917,5.6429,0;1.3917,7.3779,0;-3.1237,7.3779,0;-3.1237,5.6429,0;.884,6.5104,0;-2.616,6.5104,0;-.866,5.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,4.0104,0;-.866,6.5104,0;0,2.0104,0;-1.7321,5.0104,0;-.866,7.5104,0;0,5.0104,0;3.3944,6.5104,0;-5.1264,6.5104,0;2.6475,5.2103,0;2.6475,7.8106,0;-4.3796,7.8105,0;-4.3796,5.2102,0;1.143,5.2092,0;1.143,7.8116,0;-2.875,7.8116,0;-2.875,5.2092,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.299,7.7604,0;
Duplicates	DB15888_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15888_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15888_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15888_p0.sdf