CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180220_s0 (96116)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey HMGXDXWZMSVPMW-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 2

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 1.77

logP 1.7846

PSA 37.3

MR 51.0718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.29335

PM7_Total_Energy_ev -2062.07237

PM7_Electronic_Energy_ev -12135.92853

PM7_Dipole_Debye 3.31219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.053

PM7_LUMO_Energy_ev 0.35

PM7_COSMO_Area_square_ang 229.1

PM7_COSMO_Volue_cubic_ang 246.74

PM7_Electron_Affinity_ev -0.35

PM7_Ionization_Energy_ev 10.053

PM7_Energy_Gap_ev 10.403

PM7_Global_Hardness_ev 5.2015

PM7_Global_Softness_ev 0.1922522349322311

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -1.300375

PM7_Electrophilicity_ev 2.262525449389599

OPENEYE_Name (4~{S},6~{R})-4-hydroxy-2,6-dimethyl-oct-7-en-3-one

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

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

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

InChI_3D 1S/C10H18O2/c1-5-8(4)6-9(11)10(12)7(2)3/h5,7-9,11H,1,6H2,2-4H3/t8-,9-/m0/s1

AuxInfo 1/0/N:1,5,6,4,2,7,9,8,10,3,12,11/E:(2,3)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2s4s7;s3s5s6;s3s7;d3;s10;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s10;s12;/rC:;1,0,0;4.0981,-.634,0;.634,1.366,0;5.4641,-1,0;4.4641,.7321,0;2.366,.366,0;1.5,.866,0;4.9641,-.134,0;3.2321,-.134,0;4.0981,-1.634,0;2.7321,-1,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.884,1.799,0;.201,1.616,0;.384,.933,0;5.0311,-1.25,0;5.8971,-.75,0;5.7141,-1.433,0;4.8971,.9821,0;4.0311,.4821,0;4.2141,1.1651,0;2.616,.799,0;2.116,-.067,0;1.75,1.299,0;5.3971,.116,0;3.4821,.299,0;2.9821,-1.433,0;

Duplicates ChEBI180220_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180220_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180220_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180220_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	HMGXDXWZMSVPMW-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	2
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	1.77
logP	1.7846
PSA	37.3
MR	51.0718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.29335
PM7_Total_Energy_ev	-2062.07237
PM7_Electronic_Energy_ev	-12135.92853
PM7_Dipole_Debye	3.31219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.053
PM7_LUMO_Energy_ev	0.35
PM7_COSMO_Area_square_ang	229.1
PM7_COSMO_Volue_cubic_ang	246.74
PM7_Electron_Affinity_ev	-0.35
PM7_Ionization_Energy_ev	10.053
PM7_Energy_Gap_ev	10.403
PM7_Global_Hardness_ev	5.2015
PM7_Global_Softness_ev	0.1922522349322311
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-1.300375
PM7_Electrophilicity_ev	2.262525449389599
OPENEYE_Name	(4~{S},6~{R})-4-hydroxy-2,6-dimethyl-oct-7-en-3-one
SMILES	C=CC(C)CC(C(=O)C(C)C)O
Canonical_SMILES	C=C[C@@H](C[C@@H](C(=O)C(C)C)O)C
InChI	1/C10H18O2/c1-5-8(4)6-9(11)10(12)7(2)3/h5,7-9,11H,1,6H2,2-4H3
InChI_3D	1S/C10H18O2/c1-5-8(4)6-9(11)10(12)7(2)3/h5,7-9,11H,1,6H2,2-4H3/t8-,9-/m0/s1
AuxInfo	1/0/N:1,5,6,4,2,7,9,8,10,3,12,11/E:(2,3)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2s4s7;s3s5s6;s3s7;d3;s10;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s10;s12;/rC:;1,0,0;4.0981,-.634,0;.634,1.366,0;5.4641,-1,0;4.4641,.7321,0;2.366,.366,0;1.5,.866,0;4.9641,-.134,0;3.2321,-.134,0;4.0981,-1.634,0;2.7321,-1,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.884,1.799,0;.201,1.616,0;.384,.933,0;5.0311,-1.25,0;5.8971,-.75,0;5.7141,-1.433,0;4.8971,.9821,0;4.0311,.4821,0;4.2141,1.1651,0;2.616,.799,0;2.116,-.067,0;1.75,1.299,0;5.3971,.116,0;3.4821,.299,0;2.9821,-1.433,0;
Duplicates	ChEBI180220_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180220_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180220_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180220_s0.sdf