CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193728_t0 (107041)

Formula C₉H₁₄O

MW 138.21

InChIKey LKOKKQDYMZUSCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.3218

PSA 17.07

MR 42.729

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.57904

PM7_Total_Energy_ev -1590.31995

PM7_Electronic_Energy_ev -8755.46191

PM7_Dipole_Debye 3.32265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.697

PM7_LUMO_Energy_ev 0.777

PM7_COSMO_Area_square_ang 185.22

PM7_COSMO_Volue_cubic_ang 194.27

PM7_Electron_Affinity_ev -0.777

PM7_Ionization_Energy_ev 9.697

PM7_Energy_Gap_ev 10.474

PM7_Global_Hardness_ev 5.237

PM7_Global_Softness_ev 0.19094901661256444

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -1.30925

PM7_Electrophilicity_ev 1.8991407294252434

OPENEYE_Name 3,5,5-trimethylcyclohex-3-en-1-one

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

Canonical_SMILES O=C1CC(=CC(C1)(C)C)C

InChI 1/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3

InChI_3D 1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3

AuxInfo 1/0/N:7,8,9,4,1,5,2,3,6,10/E:(2,3)/rA:24nCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s2s3;s3;s1s5;s2;s6;s6;d3;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:.8675,-1.5027,0;0,-1.0052,0;.8675,.5077,0;;1.735,0,0;1.735,-1.0052,0;-.8653,-1.5065,0;3.4587,-.703,0;2.0752,-1.9456,0;.8675,1.5077,0;.8675,-2.0027,0;-.4922,-.0878,0;-.1729,.4692,0;1.9079,.4692,0;2.2272,-.0878,0;-1.1159,-1.0738,0;-.6147,-1.9391,0;-1.2979,-1.7571,0;3.3724,-.2105,0;3.5451,-1.1955,0;3.9512,-.6166,0;2.5454,-1.7755,0;1.605,-2.1157,0;2.2453,-2.4157,0;

Duplicates ChEBI193728_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193728_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193728_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193728_t0.sdf

Formula	C₉H₁₄O
MW	138.21
InChIKey	LKOKKQDYMZUSCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.3218
PSA	17.07
MR	42.729
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.57904
PM7_Total_Energy_ev	-1590.31995
PM7_Electronic_Energy_ev	-8755.46191
PM7_Dipole_Debye	3.32265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.697
PM7_LUMO_Energy_ev	0.777
PM7_COSMO_Area_square_ang	185.22
PM7_COSMO_Volue_cubic_ang	194.27
PM7_Electron_Affinity_ev	-0.777
PM7_Ionization_Energy_ev	9.697
PM7_Energy_Gap_ev	10.474
PM7_Global_Hardness_ev	5.237
PM7_Global_Softness_ev	0.19094901661256444
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-1.30925
PM7_Electrophilicity_ev	1.8991407294252434
OPENEYE_Name	3,5,5-trimethylcyclohex-3-en-1-one
SMILES	C1=C(CC(=O)CC1(C)C)C
Canonical_SMILES	O=C1CC(=CC(C1)(C)C)C
InChI	1/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3
InChI_3D	1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3
AuxInfo	1/0/N:7,8,9,4,1,5,2,3,6,10/E:(2,3)/rA:24nCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s2s3;s3;s1s5;s2;s6;s6;d3;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:.8675,-1.5027,0;0,-1.0052,0;.8675,.5077,0;;1.735,0,0;1.735,-1.0052,0;-.8653,-1.5065,0;3.4587,-.703,0;2.0752,-1.9456,0;.8675,1.5077,0;.8675,-2.0027,0;-.4922,-.0878,0;-.1729,.4692,0;1.9079,.4692,0;2.2272,-.0878,0;-1.1159,-1.0738,0;-.6147,-1.9391,0;-1.2979,-1.7571,0;3.3724,-.2105,0;3.5451,-1.1955,0;3.9512,-.6166,0;2.5454,-1.7755,0;1.605,-2.1157,0;2.2453,-2.4157,0;
Duplicates	ChEBI193728_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193728_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193728_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193728_t0.sdf