CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28517 (8261)

Formula C₁₂H₁₀O₃

MW 202.21

InChIKey USBNIYMZDQVDSO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

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 1.39

logP 2.4704

PSA 60.69

MR 57.947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.55249

PM7_Total_Energy_ev -2494.26912

PM7_Electronic_Energy_ev -14257.83386

PM7_Dipole_Debye 1.20128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 221.99

PM7_COSMO_Volue_cubic_ang 233.76

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.55

PM7_Global_Hardness_ev 4.275

PM7_Global_Softness_ev 0.23391812865497075

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.06875

PM7_Electrophilicity_ev 2.429867134502924

OPENEYE_Name 3-(2-hydroxyphenyl)benzene-1,2-diol

SMILES c1ccc(c(c1)c2cccc(c2O)O)O

Canonical_SMILES Oc1ccccc1c1cccc(c1O)O

InChI 1/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H

InChI_3D 1S/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:25nCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5s8;d6s8;d7;d9s11;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;/rC:;-.8675,.4975,0;2.6025,3.5028,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,3.0053,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;3.47,2.0001,0;2.6025,1.4924,0;0,3.0104,0;4.3375,1.5027,0;2.6025,.4924,0;0,-.5,0;-1.3001,.2469,0;2.6025,4.0028,0;1.3001,.2469,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9026,3.256,0;-.433,3.2604,0;4.339,1.0027,0;3.0355,.2424,0;

Duplicates ChEBI28517

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28517.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28517.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28517.sdf

Formula	C₁₂H₁₀O₃
MW	202.21
InChIKey	USBNIYMZDQVDSO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
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	1.39
logP	2.4704
PSA	60.69
MR	57.947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.55249
PM7_Total_Energy_ev	-2494.26912
PM7_Electronic_Energy_ev	-14257.83386
PM7_Dipole_Debye	1.20128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	221.99
PM7_COSMO_Volue_cubic_ang	233.76
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.55
PM7_Global_Hardness_ev	4.275
PM7_Global_Softness_ev	0.23391812865497075
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.06875
PM7_Electrophilicity_ev	2.429867134502924
OPENEYE_Name	3-(2-hydroxyphenyl)benzene-1,2-diol
SMILES	c1ccc(c(c1)c2cccc(c2O)O)O
Canonical_SMILES	Oc1ccccc1c1cccc(c1O)O
InChI	1/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H
InChI_3D	1S/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:25nCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5s8;d6s8;d7;d9s11;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;/rC:;-.8675,.4975,0;2.6025,3.5028,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,3.0053,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;3.47,2.0001,0;2.6025,1.4924,0;0,3.0104,0;4.3375,1.5027,0;2.6025,.4924,0;0,-.5,0;-1.3001,.2469,0;2.6025,4.0028,0;1.3001,.2469,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9026,3.256,0;-.433,3.2604,0;4.339,1.0027,0;3.0355,.2424,0;
Duplicates	ChEBI28517
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28517.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28517.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28517.sdf