CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180213_s0 (96109)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey HPKAJXIDKBSLHJ-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 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 1.9287

PSA 37.3

MR 51.1098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.63408

PM7_Total_Energy_ev -2062.24069

PM7_Electronic_Energy_ev -12254.55438

PM7_Dipole_Debye 3.55489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev 0.848

PM7_COSMO_Area_square_ang 225.78

PM7_COSMO_Volue_cubic_ang 244.96

PM7_Electron_Affinity_ev -0.848

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 10.71

PM7_Global_Hardness_ev 5.355

PM7_Global_Softness_ev 0.18674136321195145

PM7_Chemical_Potential_ev -4.507

PM7_Electronigativity_ev 4.507

PM7_Back_Donation_Energy_ev -1.33875

PM7_Electrophilicity_ev 1.8966432306255836

OPENEYE_Name (6~{R})-6-hydroxy-2,6-dimethyl-oct-7-en-4-one

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

Canonical_SMILES C=C[C@@](CC(=O)CC(C)C)(O)C

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

InChI_3D 1S/C10H18O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5,8,12H,1,6-7H2,2-4H3/t10-/m0/s1

AuxInfo 1/0/N:1,4,5,6,2,7,8,9,3,10,11,12/E:(2,3)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s3;s4s5s7;s2s6s8;d3;s10;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s12;/rC:;1,0,0;3.2321,-.134,0;4.2321,-2.134,0;3.2321,-3.134,0;.634,1.366,0;3.2321,-1.134,0;2.366,.366,0;3.2321,-2.134,0;1.5,.866,0;4.0981,.366,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.2321,-1.634,0;4.2321,-2.634,0;4.7321,-2.134,0;3.7321,-3.134,0;2.7321,-3.134,0;3.2321,-3.634,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.7321,-1.134,0;3.7321,-1.134,0;2.116,-.067,0;2.616,.799,0;2.7321,-2.134,0;1.75,2.1651,0;

Duplicates ChEBI180213_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180213_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180213_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180213_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	HPKAJXIDKBSLHJ-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	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	1.9287
PSA	37.3
MR	51.1098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.63408
PM7_Total_Energy_ev	-2062.24069
PM7_Electronic_Energy_ev	-12254.55438
PM7_Dipole_Debye	3.55489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	0.848
PM7_COSMO_Area_square_ang	225.78
PM7_COSMO_Volue_cubic_ang	244.96
PM7_Electron_Affinity_ev	-0.848
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	10.71
PM7_Global_Hardness_ev	5.355
PM7_Global_Softness_ev	0.18674136321195145
PM7_Chemical_Potential_ev	-4.507
PM7_Electronigativity_ev	4.507
PM7_Back_Donation_Energy_ev	-1.33875
PM7_Electrophilicity_ev	1.8966432306255836
OPENEYE_Name	(6~{R})-6-hydroxy-2,6-dimethyl-oct-7-en-4-one
SMILES	C=CC(C)(CC(=O)CC(C)C)O
Canonical_SMILES	C=C[C@@](CC(=O)CC(C)C)(O)C
InChI	1/C10H18O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5,8,12H,1,6-7H2,2-4H3
InChI_3D	1S/C10H18O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5,8,12H,1,6-7H2,2-4H3/t10-/m0/s1
AuxInfo	1/0/N:1,4,5,6,2,7,8,9,3,10,11,12/E:(2,3)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s3;s4s5s7;s2s6s8;d3;s10;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s12;/rC:;1,0,0;3.2321,-.134,0;4.2321,-2.134,0;3.2321,-3.134,0;.634,1.366,0;3.2321,-1.134,0;2.366,.366,0;3.2321,-2.134,0;1.5,.866,0;4.0981,.366,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.2321,-1.634,0;4.2321,-2.634,0;4.7321,-2.134,0;3.7321,-3.134,0;2.7321,-3.134,0;3.2321,-3.634,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.7321,-1.134,0;3.7321,-1.134,0;2.116,-.067,0;2.616,.799,0;2.7321,-2.134,0;1.75,2.1651,0;
Duplicates	ChEBI180213_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180213_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180213_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180213_s0.sdf