CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19336 (7115)

Formula C₇H₈O₃

MW 140.14

InChIKey BPHYZRNTQNPLFI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.4

logP 1.1118

PSA 60.69

MR 37.477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.15034

PM7_Total_Energy_ev -1853.95684

PM7_Electronic_Energy_ev -8520.53249

PM7_Dipole_Debye 2.08446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev 0.035

PM7_COSMO_Area_square_ang 164.73

PM7_COSMO_Volue_cubic_ang 160.5

PM7_Electron_Affinity_ev -0.035

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 9.098

PM7_Global_Hardness_ev 4.549

PM7_Global_Softness_ev 0.21982853374367992

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -1.13725

PM7_Electrophilicity_ev 2.239634644976918

OPENEYE_Name 2-methylbenzene-1,3,5-triol

SMILES c1c(cc(c(c1O)C)O)O

Canonical_SMILES Oc1cc(O)c(c(c1)O)C

InChI 1/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3

InChI_3D 1S/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10/E:(2,3)(6,7)(9,10)/rA:18nCCCCCCCOOOHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s9;s10;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI19336

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19336.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19336.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19336.sdf

Formula	C₇H₈O₃
MW	140.14
InChIKey	BPHYZRNTQNPLFI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.4
logP	1.1118
PSA	60.69
MR	37.477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.15034
PM7_Total_Energy_ev	-1853.95684
PM7_Electronic_Energy_ev	-8520.53249
PM7_Dipole_Debye	2.08446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	0.035
PM7_COSMO_Area_square_ang	164.73
PM7_COSMO_Volue_cubic_ang	160.5
PM7_Electron_Affinity_ev	-0.035
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	9.098
PM7_Global_Hardness_ev	4.549
PM7_Global_Softness_ev	0.21982853374367992
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-1.13725
PM7_Electrophilicity_ev	2.239634644976918
OPENEYE_Name	2-methylbenzene-1,3,5-triol
SMILES	c1c(cc(c(c1O)C)O)O
Canonical_SMILES	Oc1cc(O)c(c(c1)O)C
InChI	1/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3
InChI_3D	1S/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10/E:(2,3)(6,7)(9,10)/rA:18nCCCCCCCOOOHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s9;s10;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI19336
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19336.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19336.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19336.sdf