CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12040_s0 (9771)

Formula C₁₂H₁₉NO₂

MW 209.29

InChIKey CQVWXNBVRLKXPE-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 8

Unbranched_Chain 6

Chiral_Centers 1

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 3.67

logP 2.96828

PSA 50.09

MR 60.358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.07187

PM7_Total_Energy_ev -2507.17594

PM7_Electronic_Energy_ev -15353.79653

PM7_Dipole_Debye 1.84062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.069

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 282.66

PM7_COSMO_Volue_cubic_ang 293.19

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 11.069

PM7_Energy_Gap_ev 9.927

PM7_Global_Hardness_ev 4.9635

PM7_Global_Softness_ev 0.20147073637554144

PM7_Chemical_Potential_ev -6.1055

PM7_Electronigativity_ev 6.1055

PM7_Back_Donation_Energy_ev -1.240875

PM7_Electrophilicity_ev 3.7551254407172356

OPENEYE_Name [(1~{R})-1-methylheptyl] 2-cyanoprop-2-enoate

SMILES C(#N)C(=C)C(=O)OC(C)CCCCCC

Canonical_SMILES C[C@@H](OC(=O)C(=C)C#N)CCCCCC

InChI 1/C12H19NO2/c1-4-5-6-7-8-11(3)15-12(14)10(2)9-13/h11H,2,4-8H2,1,3H3

InChI_3D 1S/C12H19NO2/c1-4-5-6-7-8-11(3)15-12(14)10(2)9-13/h11H,2,4-8H2,1,3H3/t11-/m1/s1

AuxInfo 1/0/N:5,2,6,7,8,9,10,11,1,3,12,4,13,14,15/rA:34cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;s1d2;s3;;;s5;s7;s8;s9;s10;s6s11;t1;d4;s4s12;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;1.5,-.866,0;1,0,0;1.5,.866,0;8.1962,-1.268,0;2.134,2.2321,0;7.3301,-.7679,0;6.4641,-.2679,0;5.5981,.2321,0;4.7321,.7321,0;3.866,1.2321,0;3,1.7321,0;-1,0,0;1,1.7321,0;2.5,.866,0;1.25,-1.299,0;2,-.866,0;7.9462,-1.701,0;8.4462,-.8349,0;8.6292,-1.518,0;2.384,2.6651,0;1.884,1.799,0;1.701,2.4821,0;7.5801,-.3349,0;7.0801,-1.201,0;6.7141,.1651,0;6.2141,-.701,0;5.8481,.6651,0;5.3481,-.201,0;4.9821,1.1651,0;4.4821,.299,0;4.116,1.6651,0;3.616,.799,0;3.25,2.1651,0;

Duplicates DB12040_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12040_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12040_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12040_s0.sdf

Formula	C₁₂H₁₉NO₂
MW	209.29
InChIKey	CQVWXNBVRLKXPE-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	8
Unbranched_Chain	6
Chiral_Centers	1
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	3.67
logP	2.96828
PSA	50.09
MR	60.358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.07187
PM7_Total_Energy_ev	-2507.17594
PM7_Electronic_Energy_ev	-15353.79653
PM7_Dipole_Debye	1.84062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.069
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	282.66
PM7_COSMO_Volue_cubic_ang	293.19
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	11.069
PM7_Energy_Gap_ev	9.927
PM7_Global_Hardness_ev	4.9635
PM7_Global_Softness_ev	0.20147073637554144
PM7_Chemical_Potential_ev	-6.1055
PM7_Electronigativity_ev	6.1055
PM7_Back_Donation_Energy_ev	-1.240875
PM7_Electrophilicity_ev	3.7551254407172356
OPENEYE_Name	[(1~{R})-1-methylheptyl] 2-cyanoprop-2-enoate
SMILES	C(#N)C(=C)C(=O)OC(C)CCCCCC
Canonical_SMILES	C[C@@H](OC(=O)C(=C)C#N)CCCCCC
InChI	1/C12H19NO2/c1-4-5-6-7-8-11(3)15-12(14)10(2)9-13/h11H,2,4-8H2,1,3H3
InChI_3D	1S/C12H19NO2/c1-4-5-6-7-8-11(3)15-12(14)10(2)9-13/h11H,2,4-8H2,1,3H3/t11-/m1/s1
AuxInfo	1/0/N:5,2,6,7,8,9,10,11,1,3,12,4,13,14,15/rA:34cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;s1d2;s3;;;s5;s7;s8;s9;s10;s6s11;t1;d4;s4s12;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;1.5,-.866,0;1,0,0;1.5,.866,0;8.1962,-1.268,0;2.134,2.2321,0;7.3301,-.7679,0;6.4641,-.2679,0;5.5981,.2321,0;4.7321,.7321,0;3.866,1.2321,0;3,1.7321,0;-1,0,0;1,1.7321,0;2.5,.866,0;1.25,-1.299,0;2,-.866,0;7.9462,-1.701,0;8.4462,-.8349,0;8.6292,-1.518,0;2.384,2.6651,0;1.884,1.799,0;1.701,2.4821,0;7.5801,-.3349,0;7.0801,-1.201,0;6.7141,.1651,0;6.2141,-.701,0;5.8481,.6651,0;5.3481,-.201,0;4.9821,1.1651,0;4.4821,.299,0;4.116,1.6651,0;3.616,.799,0;3.25,2.1651,0;
Duplicates	DB12040_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12040_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12040_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12040_s0.sdf