CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10447_t0 (4743)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey FUWUEFKEXZQKKA-XWKXFZRBNA-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 -49.60089

PM7_Total_Energy_ev -1979.96298

PM7_Electronic_Energy_ev -10642.74557

PM7_Dipole_Debye 4.22752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 202.54

PM7_COSMO_Volue_cubic_ang 209.25

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 3.0743996157540825

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

SMILES c1cc(=O)c(cc(c1)C(C)C)O

Canonical_SMILES CC(c1cccc(=O)c(c1)O)C

InChI 1/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)/f/h12H

InChI_3D 1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/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)/F:m/E:m/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;d3s4;d4;s2s6;;;s5s8s9;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s12;/rC:-.2348,-.9793,0;.3849,-1.7722,0;;1.8095,-.0242,0;.9067,.4218,0;2.0268,-1.0034,0;1.3907,-1.7794,0;1.9183,1.41,0;-.0815,1.4334,0;.9184,1.4217,0;1.8153,-2.6848,0;2.9995,-1.2354,0;-.7234,-1.0855,0;.1641,-2.2208,0;-.3871,.3165,0;2.2029,.2844,0;1.9125,.9101,0;1.9242,1.91,0;2.4183,1.4042,0;-.0757,1.9334,0;-.0874,.9335,0;-.5815,1.4393,0;.9243,1.9217,0;3.3432,-.8722,0;

Duplicates ChEBI10447_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10447_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10447_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10447_t0.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	FUWUEFKEXZQKKA-XWKXFZRBNA-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	-49.60089
PM7_Total_Energy_ev	-1979.96298
PM7_Electronic_Energy_ev	-10642.74557
PM7_Dipole_Debye	4.22752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	202.54
PM7_COSMO_Volue_cubic_ang	209.25
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	3.0743996157540825
OPENEYE_Name	2-hydroxy-4-isopropyl-cyclohepta-2,4,6-trien-1-one
SMILES	c1cc(=O)c(cc(c1)C(C)C)O
Canonical_SMILES	CC(c1cccc(=O)c(c1)O)C
InChI	1/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)/f/h12H
InChI_3D	1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/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)/F:m/E:m/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;d3s4;d4;s2s6;;;s5s8s9;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s12;/rC:-.2348,-.9793,0;.3849,-1.7722,0;;1.8095,-.0242,0;.9067,.4218,0;2.0268,-1.0034,0;1.3907,-1.7794,0;1.9183,1.41,0;-.0815,1.4334,0;.9184,1.4217,0;1.8153,-2.6848,0;2.9995,-1.2354,0;-.7234,-1.0855,0;.1641,-2.2208,0;-.3871,.3165,0;2.2029,.2844,0;1.9125,.9101,0;1.9242,1.91,0;2.4183,1.4042,0;-.0757,1.9334,0;-.0874,.9335,0;-.5815,1.4393,0;.9243,1.9217,0;3.3432,-.8722,0;
Duplicates	ChEBI10447_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10447_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10447_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10447_t0.sdf