CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27381 (7565)

Formula C₁₂H₁₀O₄

MW 218.21

InChIKey XEAZDMSYJLCYDK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.5957

PSA 69.92

MR 59.027

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.40514

PM7_Total_Energy_ev -2788.87933

PM7_Electronic_Energy_ev -16123.07892

PM7_Dipole_Debye 3.83184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 233.41

PM7_COSMO_Volue_cubic_ang 248.38

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -4.6425

PM7_Electronigativity_ev 4.6425

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 2.534133597883598

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

SMILES c1ccc(c(c1)O)Oc2cccc(c2O)O

Canonical_SMILES Oc1ccccc1Oc1cccc(c1O)O

InChI 1/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H

InChI_3D 1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10,11,12,13,14,15,16/rA:26nCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s6;d5s8;d7;d9s11;s8;s9;s12;s10s11;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;/rC:;-.8675,.4975,0;-2.6011,4.2552,0;.8675,.4975,0;-.8675,1.5027,0;-2.607,5.2552,0;-1.7351,3.7552,0;.8675,1.5027,0;-1.738,5.7604,0;0,2.0104,0;-.866,4.2604,0;-.8631,5.2655,0;1.735,2.0001,0;-1.7439,6.7604,0;.0015,5.7681,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;-3.0334,4.0039,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0411,5.5033,0;-1.7343,3.2552,0;1.7365,2.5001,0;-2.1783,7.0078,0;0,6.2681,0;

Duplicates ChEBI27381

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27381.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27381.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27381.sdf

Formula	C₁₂H₁₀O₄
MW	218.21
InChIKey	XEAZDMSYJLCYDK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.5957
PSA	69.92
MR	59.027
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.40514
PM7_Total_Energy_ev	-2788.87933
PM7_Electronic_Energy_ev	-16123.07892
PM7_Dipole_Debye	3.83184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	233.41
PM7_COSMO_Volue_cubic_ang	248.38
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-4.6425
PM7_Electronigativity_ev	4.6425
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	2.534133597883598
OPENEYE_Name	3-(2-hydroxyphenoxy)benzene-1,2-diol
SMILES	c1ccc(c(c1)O)Oc2cccc(c2O)O
Canonical_SMILES	Oc1ccccc1Oc1cccc(c1O)O
InChI	1/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H
InChI_3D	1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10,11,12,13,14,15,16/rA:26nCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s6;d5s8;d7;d9s11;s8;s9;s12;s10s11;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;/rC:;-.8675,.4975,0;-2.6011,4.2552,0;.8675,.4975,0;-.8675,1.5027,0;-2.607,5.2552,0;-1.7351,3.7552,0;.8675,1.5027,0;-1.738,5.7604,0;0,2.0104,0;-.866,4.2604,0;-.8631,5.2655,0;1.735,2.0001,0;-1.7439,6.7604,0;.0015,5.7681,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;-3.0334,4.0039,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0411,5.5033,0;-1.7343,3.2552,0;1.7365,2.5001,0;-2.1783,7.0078,0;0,6.2681,0;
Duplicates	ChEBI27381
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27381.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27381.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27381.sdf