CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12358 (10113)

Formula C₈H₁₁NO₂

MW 153.18

InChIKey JJJFUHOGVZWXNQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 5

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 1.65

logP 1.40948

PSA 50.09

MR 41.13

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.23522

PM7_Total_Energy_ev -1907.20411

PM7_Electronic_Energy_ev -9296.42016

PM7_Dipole_Debye 1.87788

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.265

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 208.91

PM7_COSMO_Volue_cubic_ang 205.34

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 11.265

PM7_Energy_Gap_ev 10.079

PM7_Global_Hardness_ev 5.0395

PM7_Global_Softness_ev 0.19843238416509573

PM7_Chemical_Potential_ev -6.2255

PM7_Electronigativity_ev 6.2255

PM7_Back_Donation_Energy_ev -1.259875

PM7_Electrophilicity_ev 3.8453070989185436

OPENEYE_Name butyl 2-cyanoprop-2-enoate

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

Canonical_SMILES CCCCOC(=O)C(=C)C#N

InChI 1/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3

InChI_3D 1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3

AuxInfo 1/0/N:5,2,6,7,8,1,3,4,9,10,11/rA:22nCCCCCCCCNOOHHHHHHHHHHH/rB:;s1d2;s3;;s5;s6;s7;t1;d4;s4s8;s2;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1.5,-.866,0;1,0,0;1.5,.866,0;4.5,4.3301,0;4,3.4641,0;3.5,2.5981,0;3,1.7321,0;-1,0,0;1,1.7321,0;2.5,.866,0;1.25,-1.299,0;2,-.866,0;4.067,4.5801,0;4.933,4.0801,0;4.75,4.7631,0;4.433,3.2141,0;3.567,3.7141,0;3.933,2.3481,0;3.067,2.8481,0;3.433,1.4821,0;2.567,1.9821,0;

Duplicates DB12358

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12358.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12358.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12358.sdf

Formula	C₈H₁₁NO₂
MW	153.18
InChIKey	JJJFUHOGVZWXNQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	5
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	1.65
logP	1.40948
PSA	50.09
MR	41.13
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.23522
PM7_Total_Energy_ev	-1907.20411
PM7_Electronic_Energy_ev	-9296.42016
PM7_Dipole_Debye	1.87788
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.265
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	208.91
PM7_COSMO_Volue_cubic_ang	205.34
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	11.265
PM7_Energy_Gap_ev	10.079
PM7_Global_Hardness_ev	5.0395
PM7_Global_Softness_ev	0.19843238416509573
PM7_Chemical_Potential_ev	-6.2255
PM7_Electronigativity_ev	6.2255
PM7_Back_Donation_Energy_ev	-1.259875
PM7_Electrophilicity_ev	3.8453070989185436
OPENEYE_Name	butyl 2-cyanoprop-2-enoate
SMILES	C(#N)C(=C)C(=O)OCCCC
Canonical_SMILES	CCCCOC(=O)C(=C)C#N
InChI	1/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3
InChI_3D	1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3
AuxInfo	1/0/N:5,2,6,7,8,1,3,4,9,10,11/rA:22nCCCCCCCCNOOHHHHHHHHHHH/rB:;s1d2;s3;;s5;s6;s7;t1;d4;s4s8;s2;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1.5,-.866,0;1,0,0;1.5,.866,0;4.5,4.3301,0;4,3.4641,0;3.5,2.5981,0;3,1.7321,0;-1,0,0;1,1.7321,0;2.5,.866,0;1.25,-1.299,0;2,-.866,0;4.067,4.5801,0;4.933,4.0801,0;4.75,4.7631,0;4.433,3.2141,0;3.567,3.7141,0;3.933,2.3481,0;3.067,2.8481,0;3.433,1.4821,0;2.567,1.9821,0;
Duplicates	DB12358
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12358.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12358.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12358.sdf