CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180203 (96103)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey VZHUBBUZNIULNM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

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 3.03

logP 2.6624

PSA 26.3

MR 49.355

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.69055

PM7_Total_Energy_ev -2063.23385

PM7_Electronic_Energy_ev -12068.25879

PM7_Dipole_Debye 1.95201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.552

PM7_LUMO_Energy_ev 1.146

PM7_COSMO_Area_square_ang 225.03

PM7_COSMO_Volue_cubic_ang 229.86

PM7_Electron_Affinity_ev -1.146

PM7_Ionization_Energy_ev 10.552

PM7_Energy_Gap_ev 11.698

PM7_Global_Hardness_ev 5.849

PM7_Global_Softness_ev 0.17096939647803044

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -1.46225

PM7_Electrophilicity_ev 1.8907684219524705

OPENEYE_Name cyclohexyl butanoate

SMILES C(=O)(CCC)OC1CCCCC1

Canonical_SMILES CCCC(=O)OC1CCCCC1

InChI 1/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3

InChI_3D 1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3

AuxInfo 1/0/N:8,10,2,3,4,9,5,6,7,1,11,12/E:(4,5)(7,8)/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8s9;d1;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.7202,6.5835,0;-1.4316,5.0539,0;-2.0759,5.8187,0;.1971,4.4647,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-3.1026,6.2613,0;-2.3378,6.9056,0;-3.0424,6.9659,0;-1.0492,5.3761,0;-1.814,4.7318,0;-2.4583,5.4965,0;-1.6935,6.1408,0;

Duplicates ChEBI180203

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180203.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180203.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180203.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	VZHUBBUZNIULNM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
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	3.03
logP	2.6624
PSA	26.3
MR	49.355
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.69055
PM7_Total_Energy_ev	-2063.23385
PM7_Electronic_Energy_ev	-12068.25879
PM7_Dipole_Debye	1.95201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.552
PM7_LUMO_Energy_ev	1.146
PM7_COSMO_Area_square_ang	225.03
PM7_COSMO_Volue_cubic_ang	229.86
PM7_Electron_Affinity_ev	-1.146
PM7_Ionization_Energy_ev	10.552
PM7_Energy_Gap_ev	11.698
PM7_Global_Hardness_ev	5.849
PM7_Global_Softness_ev	0.17096939647803044
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-1.46225
PM7_Electrophilicity_ev	1.8907684219524705
OPENEYE_Name	cyclohexyl butanoate
SMILES	C(=O)(CCC)OC1CCCCC1
Canonical_SMILES	CCCC(=O)OC1CCCCC1
InChI	1/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3
InChI_3D	1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3
AuxInfo	1/0/N:8,10,2,3,4,9,5,6,7,1,11,12/E:(4,5)(7,8)/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8s9;d1;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.7202,6.5835,0;-1.4316,5.0539,0;-2.0759,5.8187,0;.1971,4.4647,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-3.1026,6.2613,0;-2.3378,6.9056,0;-3.0424,6.9659,0;-1.0492,5.3761,0;-1.814,4.7318,0;-2.4583,5.4965,0;-1.6935,6.1408,0;
Duplicates	ChEBI180203
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180203.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180203.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180203.sdf