CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10578 (4760)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey WKEWHSLZDDZONF-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 1.8758

PSA 37.3

MR 49.315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.19492

PM7_Total_Energy_ev -1979.94734

PM7_Electronic_Energy_ev -10601.3168

PM7_Dipole_Debye 4.35418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 202.49

PM7_COSMO_Volue_cubic_ang 209.81

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -5.049

PM7_Electronigativity_ev 5.049

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 3.1164304400977993

OPENEYE_Name 2-hydroxy-5-isopropyl-cyclohepta-2,4,6-trien-1-one

SMILES c1cc(=O)c(ccc1C(C)C)O

Canonical_SMILES CC(c1ccc(=O)c(cc1)O)C

InChI 1/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)

AuxInfo 1/1/N:8,9,1,3,2,4,10,5,7,6,11,12/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:8,9,3,1,4,2,10,5,6,7,12,11/E:(1,2)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s3;s1d3;d4;s2s6;;;s5s8s9;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s12;/rC:1.8095,-.0242,0;2.0268,-1.0034,0;;-.2348,-.9793,0;.9067,.4218,0;.3849,-1.7722,0;1.3907,-1.7794,0;-.0727,2.1834,0;.9389,3.1716,0;.9272,2.1717,0;1.8153,-2.6848,0;-.0566,-2.6695,0;2.2029,.2844,0;2.5132,-1.1194,0;-.3871,.3165,0;-.7234,-1.0855,0;-.0786,1.6834,0;-.0669,2.6834,0;-.5727,2.1892,0;.4389,3.1775,0;1.4389,3.1658,0;.9448,3.6716,0;1.4272,2.1658,0;.2215,-3.0849,0;

Duplicates ChEBI10578

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10578.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10578.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10578.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	WKEWHSLZDDZONF-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	1.8758
PSA	37.3
MR	49.315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.19492
PM7_Total_Energy_ev	-1979.94734
PM7_Electronic_Energy_ev	-10601.3168
PM7_Dipole_Debye	4.35418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	202.49
PM7_COSMO_Volue_cubic_ang	209.81
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-5.049
PM7_Electronigativity_ev	5.049
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	3.1164304400977993
OPENEYE_Name	2-hydroxy-5-isopropyl-cyclohepta-2,4,6-trien-1-one
SMILES	c1cc(=O)c(ccc1C(C)C)O
Canonical_SMILES	CC(c1ccc(=O)c(cc1)O)C
InChI	1/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)
AuxInfo	1/1/N:8,9,1,3,2,4,10,5,7,6,11,12/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:8,9,3,1,4,2,10,5,6,7,12,11/E:(1,2)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s3;s1d3;d4;s2s6;;;s5s8s9;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s12;/rC:1.8095,-.0242,0;2.0268,-1.0034,0;;-.2348,-.9793,0;.9067,.4218,0;.3849,-1.7722,0;1.3907,-1.7794,0;-.0727,2.1834,0;.9389,3.1716,0;.9272,2.1717,0;1.8153,-2.6848,0;-.0566,-2.6695,0;2.2029,.2844,0;2.5132,-1.1194,0;-.3871,.3165,0;-.7234,-1.0855,0;-.0786,1.6834,0;-.0669,2.6834,0;-.5727,2.1892,0;.4389,3.1775,0;1.4389,3.1658,0;.9448,3.6716,0;1.4272,2.1658,0;.2215,-3.0849,0;
Duplicates	ChEBI10578
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10578.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10578.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10578.sdf