CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08115_p0 (7664)

Formula C₁₄H₁₅NO₂

MW 229.28

InChIKey PDCSQCHNOPNJMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.5845

PSA 52.32

MR 67.3274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.10229

PM7_Total_Energy_ev -2698.49394

PM7_Electronic_Energy_ev -17081.04233

PM7_Dipole_Debye 3.36459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 268.33

PM7_COSMO_Volue_cubic_ang 284.05

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -4.7575

PM7_Electronigativity_ev 4.7575

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 2.871217334771026

OPENEYE_Name 2-aminoethyl 2-(1-naphthyl)acetate

SMILES c1ccc2c(c1)cccc2CC(=O)OCCN

Canonical_SMILES NCCOC(=O)Cc1cccc2c1cccc2

InChI 1/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2

InChI_3D 1S/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2

AuxInfo 1/0/N:1,2,3,4,6,7,5,13,14,12,8,10,9,11,15,16,17/rA:32nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s10s11;;s13;s13;d11;s11s14;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5959,3.5124,0;2.5985,2.5124,0;3.4552,6.0147,0;3.4579,5.0147,0;3.4525,7.0147,0;1.7285,4.0101,0;3.4605,4.0147,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;3.0985,2.5137,0;2.0985,2.5111,0;3.9552,6.016,0;2.9552,6.0134,0;2.9579,5.0134,0;3.9579,5.016,0;3.8849,7.2659,0;3.0188,7.2635,0;

Duplicates DB08115_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08115_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08115_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08115_p0.sdf

Formula	C₁₄H₁₅NO₂
MW	229.28
InChIKey	PDCSQCHNOPNJMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.5845
PSA	52.32
MR	67.3274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.10229
PM7_Total_Energy_ev	-2698.49394
PM7_Electronic_Energy_ev	-17081.04233
PM7_Dipole_Debye	3.36459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	268.33
PM7_COSMO_Volue_cubic_ang	284.05
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-4.7575
PM7_Electronigativity_ev	4.7575
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	2.871217334771026
OPENEYE_Name	2-aminoethyl 2-(1-naphthyl)acetate
SMILES	c1ccc2c(c1)cccc2CC(=O)OCCN
Canonical_SMILES	NCCOC(=O)Cc1cccc2c1cccc2
InChI	1/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2
InChI_3D	1S/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2
AuxInfo	1/0/N:1,2,3,4,6,7,5,13,14,12,8,10,9,11,15,16,17/rA:32nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s10s11;;s13;s13;d11;s11s14;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5959,3.5124,0;2.5985,2.5124,0;3.4552,6.0147,0;3.4579,5.0147,0;3.4525,7.0147,0;1.7285,4.0101,0;3.4605,4.0147,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;3.0985,2.5137,0;2.0985,2.5111,0;3.9552,6.016,0;2.9552,6.0134,0;2.9579,5.0134,0;3.9579,5.016,0;3.8849,7.2659,0;3.0188,7.2635,0;
Duplicates	DB08115_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08115_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08115_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08115_p0.sdf