CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15086 (12227)

Formula C₁₂H₁₉NO₂

MW 209.29

InChIKey RPQUGMLCZLGZTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 9

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 3.63

logP 2.96988

PSA 50.09

MR 60.358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.20579

PM7_Total_Energy_ev -2507.04688

PM7_Electronic_Energy_ev -14538.25638

PM7_Dipole_Debye 1.86885

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.217

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 289.24

PM7_COSMO_Volue_cubic_ang 294.23

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 11.217

PM7_Energy_Gap_ev 10.028

PM7_Global_Hardness_ev 5.014

PM7_Global_Softness_ev 0.1994415636218588

PM7_Chemical_Potential_ev -6.203

PM7_Electronigativity_ev 6.203

PM7_Back_Donation_Energy_ev -1.2535

PM7_Electrophilicity_ev 3.836977363382529

OPENEYE_Name octyl 2-cyanoprop-2-enoate

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

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

InChI 1/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3

InChI_3D 1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3

AuxInfo 1/0/N:5,2,6,7,8,9,10,11,12,1,3,4,13,14,15/rA:34nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;s1d2;s3;;s5;s6;s7;s8;s9;s10;s11;t1;d4;s4s12;s2;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;1.5,-.866,0;1,0,0;1.5,.866,0;-7,1.732,0;-6,1.732,0;-5,1.732,0;-4,1.732,0;-3,1.732,0;-2,1.732,0;-1,1.7321,0;0,1.7321,0;-1,0,0;2.5,.866,0;1,1.7321,0;1.25,-1.299,0;2,-.866,0;-7,1.232,0;-7,2.232,0;-7.5,1.732,0;-6,2.232,0;-6,1.232,0;-5,2.232,0;-5,1.232,0;-4,2.232,0;-4,1.232,0;-3,2.232,0;-3,1.232,0;-2,2.232,0;-2,1.232,0;-1,2.2321,0;-1,1.2321,0;0,2.2321,0;0,1.2321,0;

Duplicates DB15086

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15086.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15086.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15086.sdf

Formula	C₁₂H₁₉NO₂
MW	209.29
InChIKey	RPQUGMLCZLGZTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	9
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	3.63
logP	2.96988
PSA	50.09
MR	60.358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.20579
PM7_Total_Energy_ev	-2507.04688
PM7_Electronic_Energy_ev	-14538.25638
PM7_Dipole_Debye	1.86885
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.217
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	289.24
PM7_COSMO_Volue_cubic_ang	294.23
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	11.217
PM7_Energy_Gap_ev	10.028
PM7_Global_Hardness_ev	5.014
PM7_Global_Softness_ev	0.1994415636218588
PM7_Chemical_Potential_ev	-6.203
PM7_Electronigativity_ev	6.203
PM7_Back_Donation_Energy_ev	-1.2535
PM7_Electrophilicity_ev	3.836977363382529
OPENEYE_Name	octyl 2-cyanoprop-2-enoate
SMILES	C(#N)C(=C)C(=O)OCCCCCCCC
Canonical_SMILES	CCCCCCCCOC(=O)C(=C)C#N
InChI	1/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3
InChI_3D	1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3
AuxInfo	1/0/N:5,2,6,7,8,9,10,11,12,1,3,4,13,14,15/rA:34nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;s1d2;s3;;s5;s6;s7;s8;s9;s10;s11;t1;d4;s4s12;s2;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;1.5,-.866,0;1,0,0;1.5,.866,0;-7,1.732,0;-6,1.732,0;-5,1.732,0;-4,1.732,0;-3,1.732,0;-2,1.732,0;-1,1.7321,0;0,1.7321,0;-1,0,0;2.5,.866,0;1,1.7321,0;1.25,-1.299,0;2,-.866,0;-7,1.232,0;-7,2.232,0;-7.5,1.732,0;-6,2.232,0;-6,1.232,0;-5,2.232,0;-5,1.232,0;-4,2.232,0;-4,1.232,0;-3,2.232,0;-3,1.232,0;-2,2.232,0;-2,1.232,0;-1,2.2321,0;-1,1.2321,0;0,2.2321,0;0,1.2321,0;
Duplicates	DB15086
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15086.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15086.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15086.sdf