CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16536 (5707)

Formula C₇H₈O₂

MW 124.14

InChIKey OIPPWFOQEKKFEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.4062

PSA 40.46

MR 35.454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.96974

PM7_Total_Energy_ev -1558.63225

PM7_Electronic_Energy_ev -6936.24536

PM7_Dipole_Debye 1.66189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev 0.1

PM7_COSMO_Area_square_ang 157.59

PM7_COSMO_Volue_cubic_ang 152.13

PM7_Electron_Affinity_ev -0.1

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 9.329

PM7_Global_Hardness_ev 4.6645

PM7_Global_Softness_ev 0.21438525029477973

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -1.166125

PM7_Electrophilicity_ev 2.233321926251474

OPENEYE_Name 5-methylbenzene-1,3-diol

SMILES c1c(cc(cc1O)O)C

Canonical_SMILES Cc1cc(O)cc(c1)O

InChI 1/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3

InChI_3D 1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9/E:(2,3)(6,7)(8,9)/rA:17nCCCCCCCOOHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI16536

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16536.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16536.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16536.sdf

Formula	C₇H₈O₂
MW	124.14
InChIKey	OIPPWFOQEKKFEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.4062
PSA	40.46
MR	35.454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.96974
PM7_Total_Energy_ev	-1558.63225
PM7_Electronic_Energy_ev	-6936.24536
PM7_Dipole_Debye	1.66189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	0.1
PM7_COSMO_Area_square_ang	157.59
PM7_COSMO_Volue_cubic_ang	152.13
PM7_Electron_Affinity_ev	-0.1
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	9.329
PM7_Global_Hardness_ev	4.6645
PM7_Global_Softness_ev	0.21438525029477973
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-1.166125
PM7_Electrophilicity_ev	2.233321926251474
OPENEYE_Name	5-methylbenzene-1,3-diol
SMILES	c1c(cc(cc1O)O)C
Canonical_SMILES	Cc1cc(O)cc(c1)O
InChI	1/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
InChI_3D	1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9/E:(2,3)(6,7)(8,9)/rA:17nCCCCCCCOOHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI16536
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16536.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16536.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16536.sdf