CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180438_t0 (96288)

Formula C₉H₁₄O₂

MW 154.21

InChIKey DWGZTTFGUFHAJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 1

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 0.87

logP 2.2075

PSA 37.3

MR 44.3008

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.90706

PM7_Total_Energy_ev -1885.58062

PM7_Electronic_Energy_ev -10495.05425

PM7_Dipole_Debye 4.01859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 190.81

PM7_COSMO_Volue_cubic_ang 203.46

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 2.451357936860827

OPENEYE_Name 2-hydroxy-3,5,5-trimethyl-cyclohex-2-en-1-one

SMILES C1(=C(CC(CC1=O)(C)C)C)O

Canonical_SMILES CC1=C(O)C(=O)CC(C1)(C)C

InChI 1/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3

InChI_3D 1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3

AuxInfo 1/0/N:7,8,9,4,5,2,3,1,6,10,11/E:(2,3)/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s2;s6;s6;d3;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-1.1275,3.3488,0;1.1275,3.3488,0;1.7328,-.0038,0;0,-1,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;.433,-1.25,0;

Duplicates ChEBI180438_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180438_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180438_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180438_t0.sdf

Formula	C₉H₁₄O₂
MW	154.21
InChIKey	DWGZTTFGUFHAJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	1
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	0.87
logP	2.2075
PSA	37.3
MR	44.3008
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.90706
PM7_Total_Energy_ev	-1885.58062
PM7_Electronic_Energy_ev	-10495.05425
PM7_Dipole_Debye	4.01859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	190.81
PM7_COSMO_Volue_cubic_ang	203.46
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	2.451357936860827
OPENEYE_Name	2-hydroxy-3,5,5-trimethyl-cyclohex-2-en-1-one
SMILES	C1(=C(CC(CC1=O)(C)C)C)O
Canonical_SMILES	CC1=C(O)C(=O)CC(C1)(C)C
InChI	1/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3
InChI_3D	1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3
AuxInfo	1/0/N:7,8,9,4,5,2,3,1,6,10,11/E:(2,3)/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s2;s6;s6;d3;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-1.1275,3.3488,0;1.1275,3.3488,0;1.7328,-.0038,0;0,-1,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;.433,-1.25,0;
Duplicates	ChEBI180438_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180438_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180438_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180438_t0.sdf