CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180215 (96112)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey OSMAJVWUIUORGC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.5419

PSA 26.3

MR 50.995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.8704

PM7_Total_Energy_ev -2062.39252

PM7_Electronic_Energy_ev -11876.55906

PM7_Dipole_Debye 2.30696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.747

PM7_LUMO_Energy_ev 1.107

PM7_COSMO_Area_square_ang 234.88

PM7_COSMO_Volue_cubic_ang 246.54

PM7_Electron_Affinity_ev -1.107

PM7_Ionization_Energy_ev 9.747

PM7_Energy_Gap_ev 10.854

PM7_Global_Hardness_ev 5.427

PM7_Global_Softness_ev 0.18426386585590565

PM7_Chemical_Potential_ev -4.32

PM7_Electronigativity_ev 4.32

PM7_Back_Donation_Energy_ev -1.35675

PM7_Electrophilicity_ev 1.7194029850746269

OPENEYE_Name [(~{Z})-hex-3-enyl] 2-methylpropanoate

SMILES C(=CCCOC(=O)C(C)C)CC

Canonical_SMILES CC/C=CCCOC(=O)C(C)C

InChI 1/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3

InChI_3D 1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-

AuxInfo 1/0/N:4,5,6,7,1,2,8,9,10,3,11,12/E:(2,3)/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1s4;s2;s8;s3s5s6;d3;s3s9;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;2,-3.4641,0;-1,1.7321,0;3.366,-3.8301,0;1.634,-4.8301,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;2.5,-4.3301,0;2.5,-2.5981,0;1,-3.4641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;3.116,-3.3971,0;3.616,-4.2631,0;3.799,-3.5801,0;1.884,-5.2631,0;1.384,-4.3971,0;1.201,-5.0801,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.75,-4.7631,0;

Duplicates ChEBI180215

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180215.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180215.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180215.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	OSMAJVWUIUORGC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.5419
PSA	26.3
MR	50.995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.8704
PM7_Total_Energy_ev	-2062.39252
PM7_Electronic_Energy_ev	-11876.55906
PM7_Dipole_Debye	2.30696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.747
PM7_LUMO_Energy_ev	1.107
PM7_COSMO_Area_square_ang	234.88
PM7_COSMO_Volue_cubic_ang	246.54
PM7_Electron_Affinity_ev	-1.107
PM7_Ionization_Energy_ev	9.747
PM7_Energy_Gap_ev	10.854
PM7_Global_Hardness_ev	5.427
PM7_Global_Softness_ev	0.18426386585590565
PM7_Chemical_Potential_ev	-4.32
PM7_Electronigativity_ev	4.32
PM7_Back_Donation_Energy_ev	-1.35675
PM7_Electrophilicity_ev	1.7194029850746269
OPENEYE_Name	[(~{Z})-hex-3-enyl] 2-methylpropanoate
SMILES	C(=CCCOC(=O)C(C)C)CC
Canonical_SMILES	CC/C=CCCOC(=O)C(C)C
InChI	1/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3
InChI_3D	1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-
AuxInfo	1/0/N:4,5,6,7,1,2,8,9,10,3,11,12/E:(2,3)/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1s4;s2;s8;s3s5s6;d3;s3s9;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;2,-3.4641,0;-1,1.7321,0;3.366,-3.8301,0;1.634,-4.8301,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;2.5,-4.3301,0;2.5,-2.5981,0;1,-3.4641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;3.116,-3.3971,0;3.616,-4.2631,0;3.799,-3.5801,0;1.884,-5.2631,0;1.384,-4.3971,0;1.201,-5.0801,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.75,-4.7631,0;
Duplicates	ChEBI180215
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180215.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180215.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180215.sdf