CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI154 (39)

Formula C₁₀H₁₆O

MW 152.24

InChIKey AZOCECCLWFDTAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

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 1.91

logP 2.5678

PSA 17.07

MR 47.796

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.67479

PM7_Total_Energy_ev -1739.97454

PM7_Electronic_Energy_ev -10122.12293

PM7_Dipole_Debye 2.66371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.832

PM7_LUMO_Energy_ev 0.777

PM7_COSMO_Area_square_ang 203.21

PM7_COSMO_Volue_cubic_ang 215.61

PM7_Electron_Affinity_ev -0.777

PM7_Ionization_Energy_ev 9.832

PM7_Energy_Gap_ev 10.609

PM7_Global_Hardness_ev 5.3045

PM7_Global_Softness_ev 0.18851918182675087

PM7_Chemical_Potential_ev -4.5275

PM7_Electronigativity_ev 4.5275

PM7_Back_Donation_Energy_ev -1.326125

PM7_Electrophilicity_ev 1.9321572485625413

OPENEYE_Name (2~{R},5~{R})-5-isopropenyl-2-methyl-cyclohexanone

SMILES C1(=O)CC(CCC1C)C(=C)C

Canonical_SMILES CC(=C)[C@@H]1CC[C@H](C(=O)C1)C

InChI 1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3

InChI_3D 1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1

AuxInfo 1/0/N:2,9,10,5,6,4,3,7,8,1,11/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;d2;s1;;s5;s1s5;s3s4s6;s3;s7;d1;s2;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,-.4975,0;-3.798,-.2424,0;-3.4578,.6979,0;-1.735,0,0;0,1.0052,0;-.8675,1.5129,0;;-1.735,1.0052,0;-4.1021,1.4627,0;.3402,-.9404,0;-.8675,-1.4975,0;-3.4758,-.6248,0;-4.2902,-.3302,0;-1.9051,-.4702,0;-2.2275,.0863,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;.4925,.0863,0;-1.9079,1.4744,0;-3.7197,1.7849,0;-4.4845,1.1406,0;-4.4243,1.8451,0;-.13,-1.1105,0;.8104,-.7703,0;.5103,-1.4105,0;

Duplicates ChEBI154;ChEBI155;ChEBI166;ChEBI168;ChEBI23733_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI154.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI154.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI154.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	AZOCECCLWFDTAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
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	1.91
logP	2.5678
PSA	17.07
MR	47.796
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.67479
PM7_Total_Energy_ev	-1739.97454
PM7_Electronic_Energy_ev	-10122.12293
PM7_Dipole_Debye	2.66371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.832
PM7_LUMO_Energy_ev	0.777
PM7_COSMO_Area_square_ang	203.21
PM7_COSMO_Volue_cubic_ang	215.61
PM7_Electron_Affinity_ev	-0.777
PM7_Ionization_Energy_ev	9.832
PM7_Energy_Gap_ev	10.609
PM7_Global_Hardness_ev	5.3045
PM7_Global_Softness_ev	0.18851918182675087
PM7_Chemical_Potential_ev	-4.5275
PM7_Electronigativity_ev	4.5275
PM7_Back_Donation_Energy_ev	-1.326125
PM7_Electrophilicity_ev	1.9321572485625413
OPENEYE_Name	(2~{R},5~{R})-5-isopropenyl-2-methyl-cyclohexanone
SMILES	C1(=O)CC(CCC1C)C(=C)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@H](C(=O)C1)C
InChI	1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3
InChI_3D	1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1
AuxInfo	1/0/N:2,9,10,5,6,4,3,7,8,1,11/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;d2;s1;;s5;s1s5;s3s4s6;s3;s7;d1;s2;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,-.4975,0;-3.798,-.2424,0;-3.4578,.6979,0;-1.735,0,0;0,1.0052,0;-.8675,1.5129,0;;-1.735,1.0052,0;-4.1021,1.4627,0;.3402,-.9404,0;-.8675,-1.4975,0;-3.4758,-.6248,0;-4.2902,-.3302,0;-1.9051,-.4702,0;-2.2275,.0863,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;.4925,.0863,0;-1.9079,1.4744,0;-3.7197,1.7849,0;-4.4845,1.1406,0;-4.4243,1.8451,0;-.13,-1.1105,0;.8104,-.7703,0;.5103,-1.4105,0;
Duplicates	ChEBI154;ChEBI155;ChEBI166;ChEBI168;ChEBI23733_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI154.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI154.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI154.sdf