CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12630 (10404)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey GASDVTHQNCFANM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 1.65548

PSA 50.09

MR 45.937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.78677

PM7_Total_Energy_ev -2057.18182

PM7_Electronic_Energy_ev -10765.98692

PM7_Dipole_Debye 1.87326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.23

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 225.02

PM7_COSMO_Volue_cubic_ang 227.88

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 11.23

PM7_Energy_Gap_ev 10.054

PM7_Global_Hardness_ev 5.027

PM7_Global_Softness_ev 0.1989258006763477

PM7_Chemical_Potential_ev -6.203

PM7_Electronigativity_ev 6.203

PM7_Back_Donation_Energy_ev -1.25675

PM7_Electrophilicity_ev 3.8270548040580863

OPENEYE_Name isopentyl 2-cyanoprop-2-enoate

SMILES C(#N)C(=C)C(=O)OCCC(C)C

Canonical_SMILES CC(CCOC(=O)C(=C)C#N)C

InChI 1/C9H13NO2/c1-7(2)4-5-12-9(11)8(3)6-10/h7H,3-5H2,1-2H3

InChI_3D 1S/C9H13NO2/c1-7(2)4-5-12-9(11)8(3)6-10/h7H,3-5H2,1-2H3

AuxInfo 1/0/N:5,6,2,7,8,1,9,3,4,10,11,12/E:(1,2)/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;s1d2;s3;;;;s7;s5s6s7;t1;d4;s4s8;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;1.5,-.866,0;1,0,0;1.5,.866,0;4.866,2.9641,0;4.5,4.3301,0;3.5,2.5981,0;3,1.7321,0;4,3.4641,0;-1,0,0;1,1.7321,0;2.5,.866,0;1.25,-1.299,0;2,-.866,0;4.616,2.5311,0;5.116,3.3971,0;5.299,2.7141,0;4.933,4.0801,0;4.067,4.5801,0;4.75,4.7631,0;3.933,2.3481,0;3.067,2.8481,0;3.433,1.4821,0;2.567,1.9821,0;3.567,3.7141,0;

Duplicates DB12630

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12630.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12630.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12630.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	GASDVTHQNCFANM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	1.65548
PSA	50.09
MR	45.937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.78677
PM7_Total_Energy_ev	-2057.18182
PM7_Electronic_Energy_ev	-10765.98692
PM7_Dipole_Debye	1.87326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.23
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	225.02
PM7_COSMO_Volue_cubic_ang	227.88
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	11.23
PM7_Energy_Gap_ev	10.054
PM7_Global_Hardness_ev	5.027
PM7_Global_Softness_ev	0.1989258006763477
PM7_Chemical_Potential_ev	-6.203
PM7_Electronigativity_ev	6.203
PM7_Back_Donation_Energy_ev	-1.25675
PM7_Electrophilicity_ev	3.8270548040580863
OPENEYE_Name	isopentyl 2-cyanoprop-2-enoate
SMILES	C(#N)C(=C)C(=O)OCCC(C)C
Canonical_SMILES	CC(CCOC(=O)C(=C)C#N)C
InChI	1/C9H13NO2/c1-7(2)4-5-12-9(11)8(3)6-10/h7H,3-5H2,1-2H3
InChI_3D	1S/C9H13NO2/c1-7(2)4-5-12-9(11)8(3)6-10/h7H,3-5H2,1-2H3
AuxInfo	1/0/N:5,6,2,7,8,1,9,3,4,10,11,12/E:(1,2)/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;s1d2;s3;;;;s7;s5s6s7;t1;d4;s4s8;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;1.5,-.866,0;1,0,0;1.5,.866,0;4.866,2.9641,0;4.5,4.3301,0;3.5,2.5981,0;3,1.7321,0;4,3.4641,0;-1,0,0;1,1.7321,0;2.5,.866,0;1.25,-1.299,0;2,-.866,0;4.616,2.5311,0;5.116,3.3971,0;5.299,2.7141,0;4.933,4.0801,0;4.067,4.5801,0;4.75,4.7631,0;3.933,2.3481,0;3.067,2.8481,0;3.433,1.4821,0;2.567,1.9821,0;3.567,3.7141,0;
Duplicates	DB12630
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12630.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12630.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12630.sdf