CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189978_s0 (104086)

Formula C₇H₁₀O₂

MW 126.15

InChIKey YYSUJSRMFRKVGC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

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 0.28

logP 0.6565

PSA 37.3

MR 34.5748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.52605

PM7_Total_Energy_ev -1585.44129

PM7_Electronic_Energy_ev -7548.08119

PM7_Dipole_Debye 4.10072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.111

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 158.83

PM7_COSMO_Volue_cubic_ang 160.92

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 10.111

PM7_Energy_Gap_ev 9.697

PM7_Global_Hardness_ev 4.8485

PM7_Global_Softness_ev 0.20624935547076415

PM7_Chemical_Potential_ev -5.2625

PM7_Electronigativity_ev 5.2625

PM7_Back_Donation_Energy_ev -1.212125

PM7_Electrophilicity_ev 2.8559251572651334

OPENEYE_Name (4~{S})-4-hydroxy-4-methyl-cyclohex-2-en-1-one

SMILES C1=CC(CCC1=O)(C)O

Canonical_SMILES O=C1CC[C@](C=C1)(C)O

InChI 1/C7H10O2/c1-7(9)4-2-6(8)3-5-7/h2,4,9H,3,5H2,1H3

InChI_3D 1S/C7H10O2/c1-7(9)4-2-6(8)3-5-7/h2,4,9H,3,5H2,1H3/t7-/m1/s1

AuxInfo 1/0/N:7,1,4,2,5,3,6,8,9/rA:19cCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s3;s4;s2s5;s6;d3;s6;s1;s2;s4;s4;s5;s5;s7;s7;s7;s9;/rC:-.8675,-.4975,0;-1.735,0,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-3.4578,.6979,0;.8653,-.5013,0;-2.34,2.6473,0;-.8675,-.9975,0;-2.1676,-.2506,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;-2.8327,2.7322,0;

Duplicates ChEBI189978_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189978_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189978_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189978_s0.sdf

Formula	C₇H₁₀O₂
MW	126.15
InChIKey	YYSUJSRMFRKVGC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
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	0.28
logP	0.6565
PSA	37.3
MR	34.5748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.52605
PM7_Total_Energy_ev	-1585.44129
PM7_Electronic_Energy_ev	-7548.08119
PM7_Dipole_Debye	4.10072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.111
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	158.83
PM7_COSMO_Volue_cubic_ang	160.92
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	10.111
PM7_Energy_Gap_ev	9.697
PM7_Global_Hardness_ev	4.8485
PM7_Global_Softness_ev	0.20624935547076415
PM7_Chemical_Potential_ev	-5.2625
PM7_Electronigativity_ev	5.2625
PM7_Back_Donation_Energy_ev	-1.212125
PM7_Electrophilicity_ev	2.8559251572651334
OPENEYE_Name	(4~{S})-4-hydroxy-4-methyl-cyclohex-2-en-1-one
SMILES	C1=CC(CCC1=O)(C)O
Canonical_SMILES	O=C1CC[C@](C=C1)(C)O
InChI	1/C7H10O2/c1-7(9)4-2-6(8)3-5-7/h2,4,9H,3,5H2,1H3
InChI_3D	1S/C7H10O2/c1-7(9)4-2-6(8)3-5-7/h2,4,9H,3,5H2,1H3/t7-/m1/s1
AuxInfo	1/0/N:7,1,4,2,5,3,6,8,9/rA:19cCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s3;s4;s2s5;s6;d3;s6;s1;s2;s4;s4;s5;s5;s7;s7;s7;s9;/rC:-.8675,-.4975,0;-1.735,0,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-3.4578,.6979,0;.8653,-.5013,0;-2.34,2.6473,0;-.8675,-.9975,0;-2.1676,-.2506,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;-2.8327,2.7322,0;
Duplicates	ChEBI189978_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189978_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189978_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189978_s0.sdf