CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180237_s0 (96128)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey DOJDQRFOTHOBEK-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 7

Unbranched_Chain 5

Chiral_Centers 1

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 3.37

logP 2.6844

PSA 26.3

MR 50.995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.52128

PM7_Total_Energy_ev -2062.33091

PM7_Electronic_Energy_ev -11888.90443

PM7_Dipole_Debye 1.94606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.25

PM7_LUMO_Energy_ev 0.867

PM7_COSMO_Area_square_ang 238.41

PM7_COSMO_Volue_cubic_ang 244.21

PM7_Electron_Affinity_ev -0.867

PM7_Ionization_Energy_ev 10.25

PM7_Energy_Gap_ev 11.117

PM7_Global_Hardness_ev 5.5585

PM7_Global_Softness_ev 0.17990465053521634

PM7_Chemical_Potential_ev -4.6915

PM7_Electronigativity_ev 4.6915

PM7_Back_Donation_Energy_ev -1.389625

PM7_Electrophilicity_ev 1.9798661734280831

OPENEYE_Name [(1~{S})-1-vinylhexyl] acetate

SMILES C=CC(CCCCC)OC(=O)C

Canonical_SMILES CCCCC[C@H](OC(=O)C)C=C

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

InChI_3D 1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3/t10-/m1/s1

AuxInfo 1/0/N:5,1,4,6,2,7,8,9,3,10,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s6;s7;s8;s2s9;d3;s3s10;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;1,0,0;2.366,-.634,0;3.2321,-1.134,0;4,5.1962,0;3.5,4.3301,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;1.5,-1.134,0;2.366,.366,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.9821,-1.567,0;3.6651,-1.384,0;3.4821,-.701,0;4.433,4.9462,0;3.567,5.4462,0;4.25,5.6292,0;3.067,4.5801,0;3.933,4.0801,0;3.433,3.2141,0;2.567,3.7141,0;2.933,2.3481,0;2.067,2.8481,0;1.567,1.9821,0;2.433,1.4821,0;1.067,1.116,0;

Duplicates ChEBI180237_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180237_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180237_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180237_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	DOJDQRFOTHOBEK-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	7
Unbranched_Chain	5
Chiral_Centers	1
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	3.37
logP	2.6844
PSA	26.3
MR	50.995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.52128
PM7_Total_Energy_ev	-2062.33091
PM7_Electronic_Energy_ev	-11888.90443
PM7_Dipole_Debye	1.94606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.25
PM7_LUMO_Energy_ev	0.867
PM7_COSMO_Area_square_ang	238.41
PM7_COSMO_Volue_cubic_ang	244.21
PM7_Electron_Affinity_ev	-0.867
PM7_Ionization_Energy_ev	10.25
PM7_Energy_Gap_ev	11.117
PM7_Global_Hardness_ev	5.5585
PM7_Global_Softness_ev	0.17990465053521634
PM7_Chemical_Potential_ev	-4.6915
PM7_Electronigativity_ev	4.6915
PM7_Back_Donation_Energy_ev	-1.389625
PM7_Electrophilicity_ev	1.9798661734280831
OPENEYE_Name	[(1~{S})-1-vinylhexyl] acetate
SMILES	C=CC(CCCCC)OC(=O)C
Canonical_SMILES	CCCCC[C@H](OC(=O)C)C=C
InChI	1/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
InChI_3D	1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3/t10-/m1/s1
AuxInfo	1/0/N:5,1,4,6,2,7,8,9,3,10,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s6;s7;s8;s2s9;d3;s3s10;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;1,0,0;2.366,-.634,0;3.2321,-1.134,0;4,5.1962,0;3.5,4.3301,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;1.5,-1.134,0;2.366,.366,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.9821,-1.567,0;3.6651,-1.384,0;3.4821,-.701,0;4.433,4.9462,0;3.567,5.4462,0;4.25,5.6292,0;3.067,4.5801,0;3.933,4.0801,0;3.433,3.2141,0;2.567,3.7141,0;2.933,2.3481,0;2.067,2.8481,0;1.567,1.9821,0;2.433,1.4821,0;1.067,1.116,0;
Duplicates	ChEBI180237_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180237_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180237_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180237_s0.sdf