CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02419 (2689)

Formula C₉H₁₅NO₃

MW 185.22

InChIKey ASBDXHCMVYVJQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 0.4999

PSA 46.61

MR 51.559

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.76068

PM7_Total_Energy_ev -2380.52169

PM7_Electronic_Energy_ev -13702.4613

PM7_Dipole_Debye 4.72349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev 0.431

PM7_COSMO_Area_square_ang 222.43

PM7_COSMO_Volue_cubic_ang 229.8

PM7_Electron_Affinity_ev -0.431

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 9.853

PM7_Global_Hardness_ev 4.9265

PM7_Global_Softness_ev 0.20298386278290875

PM7_Chemical_Potential_ev -4.4955

PM7_Electronigativity_ev 4.4955

PM7_Back_Donation_Energy_ev -1.231625

PM7_Electrophilicity_ev 2.051103242667208

OPENEYE_Name ethyl 2-oxo-2-(1-piperidyl)acetate

SMILES C(=O)(C(=O)OCC)N1CCCCC1

Canonical_SMILES CCOC(=O)C(=O)N1CCCCC1

InChI 1/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3

InChI_3D 1S/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3

AuxInfo 1/0/N:8,9,3,4,5,6,7,1,2,10,11,12,13/E:(4,5)(6,7)/rA:28nCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;;s8;s1s6s7;d1;d2;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;/rC:0,3.0104,0;-.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4641,4.0104,0;-2.5981,3.5104,0;0,2.0104,0;.866,3.5104,0;-.866,4.5104,0;-1.7321,3.0104,0;.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;-3.7141,3.5774,0;-3.2141,4.4434,0;-3.8971,4.2604,0;-2.3481,3.9434,0;-2.8481,3.0774,0;

Duplicates DB02419

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02419.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02419.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02419.sdf

Formula	C₉H₁₅NO₃
MW	185.22
InChIKey	ASBDXHCMVYVJQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	0.4999
PSA	46.61
MR	51.559
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.76068
PM7_Total_Energy_ev	-2380.52169
PM7_Electronic_Energy_ev	-13702.4613
PM7_Dipole_Debye	4.72349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	0.431
PM7_COSMO_Area_square_ang	222.43
PM7_COSMO_Volue_cubic_ang	229.8
PM7_Electron_Affinity_ev	-0.431
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	9.853
PM7_Global_Hardness_ev	4.9265
PM7_Global_Softness_ev	0.20298386278290875
PM7_Chemical_Potential_ev	-4.4955
PM7_Electronigativity_ev	4.4955
PM7_Back_Donation_Energy_ev	-1.231625
PM7_Electrophilicity_ev	2.051103242667208
OPENEYE_Name	ethyl 2-oxo-2-(1-piperidyl)acetate
SMILES	C(=O)(C(=O)OCC)N1CCCCC1
Canonical_SMILES	CCOC(=O)C(=O)N1CCCCC1
InChI	1/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3
InChI_3D	1S/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3
AuxInfo	1/0/N:8,9,3,4,5,6,7,1,2,10,11,12,13/E:(4,5)(6,7)/rA:28nCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;;s8;s1s6s7;d1;d2;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;/rC:0,3.0104,0;-.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4641,4.0104,0;-2.5981,3.5104,0;0,2.0104,0;.866,3.5104,0;-.866,4.5104,0;-1.7321,3.0104,0;.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;-3.7141,3.5774,0;-3.2141,4.4434,0;-3.8971,4.2604,0;-2.3481,3.9434,0;-2.8481,3.0774,0;
Duplicates	DB02419
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02419.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02419.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02419.sdf