CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15565 (4974)

Formula C₇H₁₀O₂

MW 126.15

InChIKey FTZZKLFGNQOODA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

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 -0.09

logP 0.2243

PSA 40.46

MR 35.0246

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.9759

PM7_Total_Energy_ev -1584.9385

PM7_Electronic_Energy_ev -7607.78505

PM7_Dipole_Debye 2.15094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -0.308

PM7_COSMO_Area_square_ang 157.94

PM7_COSMO_Volue_cubic_ang 157.49

PM7_Electron_Affinity_ev 0.308

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 2.589691827187672

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

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

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

InChI 1/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3

InChI_3D 1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9/rA:19cCCCCCCCOOHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;s4;s5;s6;s1;s2;s3;s5;s6;s7;s7;s7;s8;s9;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;.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;.3675,3.2629,0;1.3675,3.2629,0;.8675,3.7629,0;3.7797,-.0811,0;2.5735,2.0284,0;

Duplicates ChEBI15565

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15565.sdf

Formula	C₇H₁₀O₂
MW	126.15
InChIKey	FTZZKLFGNQOODA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
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	-0.09
logP	0.2243
PSA	40.46
MR	35.0246
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.9759
PM7_Total_Energy_ev	-1584.9385
PM7_Electronic_Energy_ev	-7607.78505
PM7_Dipole_Debye	2.15094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-0.308
PM7_COSMO_Area_square_ang	157.94
PM7_COSMO_Volue_cubic_ang	157.49
PM7_Electron_Affinity_ev	0.308
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	2.589691827187672
OPENEYE_Name	(1~{S},2~{R})-3-methylcyclohexa-3,5-diene-1,2-diol
SMILES	C1=CC(C(C(=C1)C)O)O
Canonical_SMILES	O[C@@H]1C(=CC=C[C@@H]1O)C
InChI	1/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3
InChI_3D	1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9/rA:19cCCCCCCCOOHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;s4;s5;s6;s1;s2;s3;s5;s6;s7;s7;s7;s8;s9;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;.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;.3675,3.2629,0;1.3675,3.2629,0;.8675,3.7629,0;3.7797,-.0811,0;2.5735,2.0284,0;
Duplicates	ChEBI15565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15565.sdf