CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16843 (5949)

Formula C₈H₁₂O₂

MW 140.18

InChIKey BACDCBUEYBFLFV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

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 0.27

logP 0.6144

PSA 40.46

MR 39.8316

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.87657

PM7_Total_Energy_ev -1734.83538

PM7_Electronic_Energy_ev -9002.87398

PM7_Dipole_Debye 2.18743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev -0.32

PM7_COSMO_Area_square_ang 173.79

PM7_COSMO_Volue_cubic_ang 179.8

PM7_Electron_Affinity_ev 0.32

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 2.6025213263621354

OPENEYE_Name (1~{S},2~{R})-3-ethylcyclohexa-3,5-diene-1,2-diol

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

Canonical_SMILES CCC1=CC=C[C@@H]([C@@H]1O)O

InChI 1/C8H12O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,7-10H,2H2,1H3

InChI_3D 1S/C8H12O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,7-10H,2H2,1H3/t7-,8+/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10/rA:22cCCCCCCCCOOHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;s4s7;s5;s6;s1;s2;s3;s5;s6;s7;s7;s7;s8;s8;s9;s10;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;.8675,4.2629,0;.8675,3.2629,0;3.4587,.3022,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;.3675,4.2629,0;1.3675,4.2629,0;.8675,4.7629,0;.3675,3.2629,0;1.3675,3.2629,0;3.7797,-.0811,0;2.5735,2.0284,0;

Duplicates ChEBI16843

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16843.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16843.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16843.sdf

Formula	C₈H₁₂O₂
MW	140.18
InChIKey	BACDCBUEYBFLFV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
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	0.27
logP	0.6144
PSA	40.46
MR	39.8316
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.87657
PM7_Total_Energy_ev	-1734.83538
PM7_Electronic_Energy_ev	-9002.87398
PM7_Dipole_Debye	2.18743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	-0.32
PM7_COSMO_Area_square_ang	173.79
PM7_COSMO_Volue_cubic_ang	179.8
PM7_Electron_Affinity_ev	0.32
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	2.6025213263621354
OPENEYE_Name	(1~{S},2~{R})-3-ethylcyclohexa-3,5-diene-1,2-diol
SMILES	C1=CC(C(C(=C1)CC)O)O
Canonical_SMILES	CCC1=CC=C[C@@H]([C@@H]1O)O
InChI	1/C8H12O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,7-10H,2H2,1H3
InChI_3D	1S/C8H12O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,7-10H,2H2,1H3/t7-,8+/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10/rA:22cCCCCCCCCOOHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;s4s7;s5;s6;s1;s2;s3;s5;s6;s7;s7;s7;s8;s8;s9;s10;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;.8675,4.2629,0;.8675,3.2629,0;3.4587,.3022,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;.3675,4.2629,0;1.3675,4.2629,0;.8675,4.7629,0;.3675,3.2629,0;1.3675,3.2629,0;3.7797,-.0811,0;2.5735,2.0284,0;
Duplicates	ChEBI16843
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16843.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16843.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16843.sdf