CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188365 (102695)

Formula C₁₀H₁₈O

MW 154.25

InChIKey YKFKEYKJGVSEIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 1

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 2.65

logP 2.7918

PSA 17.07

MR 48.01

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.99446

PM7_Total_Energy_ev -1767.67375

PM7_Electronic_Energy_ev -10749.44365

PM7_Dipole_Debye 3.76062

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.876

PM7_LUMO_Energy_ev 0.873

PM7_COSMO_Area_square_ang 201.47

PM7_COSMO_Volue_cubic_ang 220.38

PM7_Electron_Affinity_ev -0.873

PM7_Ionization_Energy_ev 9.876

PM7_Energy_Gap_ev 10.749

PM7_Global_Hardness_ev 5.3745

PM7_Global_Softness_ev 0.18606381989022236

PM7_Chemical_Potential_ev -4.5015

PM7_Electronigativity_ev 4.5015

PM7_Back_Donation_Energy_ev -1.343625

PM7_Electrophilicity_ev 1.8851523164945576

OPENEYE_Name 4-~{tert}-butylcyclohexanone

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

Canonical_SMILES CC(C1CCC(=O)CC1)(C)C

InChI 1/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3

InChI_3D 1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3

AuxInfo 1/0/N:7,8,9,4,5,2,3,6,1,10,11/E:(1,2,3)(4,5)(6,7)/rA:29nCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;s6s7s8s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.3627,3.9931,0;-1.8923,2.7045,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,-1,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;-2.2144,3.0869,0;-1.5701,2.3221,0;-2.2747,2.3823,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;

Duplicates ChEBI188365

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188365.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188365.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188365.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	YKFKEYKJGVSEIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	1
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	2.65
logP	2.7918
PSA	17.07
MR	48.01
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.99446
PM7_Total_Energy_ev	-1767.67375
PM7_Electronic_Energy_ev	-10749.44365
PM7_Dipole_Debye	3.76062
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.876
PM7_LUMO_Energy_ev	0.873
PM7_COSMO_Area_square_ang	201.47
PM7_COSMO_Volue_cubic_ang	220.38
PM7_Electron_Affinity_ev	-0.873
PM7_Ionization_Energy_ev	9.876
PM7_Energy_Gap_ev	10.749
PM7_Global_Hardness_ev	5.3745
PM7_Global_Softness_ev	0.18606381989022236
PM7_Chemical_Potential_ev	-4.5015
PM7_Electronigativity_ev	4.5015
PM7_Back_Donation_Energy_ev	-1.343625
PM7_Electrophilicity_ev	1.8851523164945576
OPENEYE_Name	4-~{tert}-butylcyclohexanone
SMILES	C1(=O)CCC(CC1)C(C)(C)C
Canonical_SMILES	CC(C1CCC(=O)CC1)(C)C
InChI	1/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
InChI_3D	1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
AuxInfo	1/0/N:7,8,9,4,5,2,3,6,1,10,11/E:(1,2,3)(4,5)(6,7)/rA:29nCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;s6s7s8s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.3627,3.9931,0;-1.8923,2.7045,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,-1,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;-2.2144,3.0869,0;-1.5701,2.3221,0;-2.2747,2.3823,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;
Duplicates	ChEBI188365
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188365.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188365.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188365.sdf