CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17219_s0 (6228)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey WKZWTZTZWGWEGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.4745

PSA 40.46

MR 49.9576

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.55666

PM7_Total_Energy_ev -2062.35866

PM7_Electronic_Energy_ev -12584.68682

PM7_Dipole_Debye 2.65854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.902

PM7_LUMO_Energy_ev 1.03

PM7_COSMO_Area_square_ang 213.19

PM7_COSMO_Volue_cubic_ang 234.28

PM7_Electron_Affinity_ev -1.03

PM7_Ionization_Energy_ev 9.902

PM7_Energy_Gap_ev 10.932

PM7_Global_Hardness_ev 5.466

PM7_Global_Softness_ev 0.18294914013904134

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -1.3665

PM7_Electrophilicity_ev 1.8000453713867546

OPENEYE_Name (1~{R},2~{R},4~{R})-4-isopropenyl-1-methyl-cyclohexane-1,2-diol

SMILES C=C(C1CCC(C(C1)O)(C)O)C

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

InChI 1/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3

InChI_3D 1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1

AuxInfo 1/0/N:1,9,10,3,4,5,2,6,7,8,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s2s3s5;s5;s4s7;s2;s8;s7;s8;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;/rC:2.1086,-1.169,0;1.1236,-1.3417,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;.7807,-2.281,0;-1.1275,3.3488,0;2.5903,1.1954,0;1.1275,3.3488,0;2.4296,-1.5523,0;2.28,-.6993,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.0404,1.9719,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.9125,1.5778,0;.9574,3.8189,0;

Duplicates ChEBI17219_s0;ChEBI18515;ChEBI50244

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17219_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17219_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17219_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	WKZWTZTZWGWEGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.4745
PSA	40.46
MR	49.9576
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.55666
PM7_Total_Energy_ev	-2062.35866
PM7_Electronic_Energy_ev	-12584.68682
PM7_Dipole_Debye	2.65854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.902
PM7_LUMO_Energy_ev	1.03
PM7_COSMO_Area_square_ang	213.19
PM7_COSMO_Volue_cubic_ang	234.28
PM7_Electron_Affinity_ev	-1.03
PM7_Ionization_Energy_ev	9.902
PM7_Energy_Gap_ev	10.932
PM7_Global_Hardness_ev	5.466
PM7_Global_Softness_ev	0.18294914013904134
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-1.3665
PM7_Electrophilicity_ev	1.8000453713867546
OPENEYE_Name	(1~{R},2~{R},4~{R})-4-isopropenyl-1-methyl-cyclohexane-1,2-diol
SMILES	C=C(C1CCC(C(C1)O)(C)O)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@@]([C@@H](C1)O)(C)O
InChI	1/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3
InChI_3D	1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1
AuxInfo	1/0/N:1,9,10,3,4,5,2,6,7,8,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s2s3s5;s5;s4s7;s2;s8;s7;s8;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;/rC:2.1086,-1.169,0;1.1236,-1.3417,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;.7807,-2.281,0;-1.1275,3.3488,0;2.5903,1.1954,0;1.1275,3.3488,0;2.4296,-1.5523,0;2.28,-.6993,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.0404,1.9719,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.9125,1.5778,0;.9574,3.8189,0;
Duplicates	ChEBI17219_s0;ChEBI18515;ChEBI50244
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17219_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17219_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17219_s0.sdf