CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193749 (107058)

Formula C₉H₁₂O₄

MW 184.19

InChIKey KMIUQUZTQYBVHJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

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 0.48

logP 1.3744

PSA 69.92

MR 48.776

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.84778

PM7_Total_Energy_ev -2448.16754

PM7_Electronic_Energy_ev -13343.72219

PM7_Dipole_Debye 4.36134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 208.34

PM7_COSMO_Volue_cubic_ang 213.85

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -4.298

PM7_Electronigativity_ev 4.298

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 2.1799391078593344

OPENEYE_Name 4-ethyl-6-methoxy-benzene-1,2,3-triol

SMILES c1c(c(c(c(c1OC)O)O)O)CC

Canonical_SMILES CCc1cc(OC)c(c(c1O)O)O

InChI 1/C9H12O4/c1-3-5-4-6(13-2)8(11)9(12)7(5)10/h4,10-12H,3H2,1-2H3

InChI_3D 1S/C9H12O4/c1-3-5-4-6(13-2)8(11)9(12)7(5)10/h4,10-12H,3H2,1-2H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11,12,13/rA:25nCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s2s7;s4;s5;s6;s3s8;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,-.505,0;1.7313,-1.0038,0;-1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;1.7328,-.0038,0;0,-.5,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.0307,-.7556,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates ChEBI193749

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193749.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193749.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193749.sdf

Formula	C₉H₁₂O₄
MW	184.19
InChIKey	KMIUQUZTQYBVHJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
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	0.48
logP	1.3744
PSA	69.92
MR	48.776
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.84778
PM7_Total_Energy_ev	-2448.16754
PM7_Electronic_Energy_ev	-13343.72219
PM7_Dipole_Debye	4.36134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	208.34
PM7_COSMO_Volue_cubic_ang	213.85
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-4.298
PM7_Electronigativity_ev	4.298
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	2.1799391078593344
OPENEYE_Name	4-ethyl-6-methoxy-benzene-1,2,3-triol
SMILES	c1c(c(c(c(c1OC)O)O)O)CC
Canonical_SMILES	CCc1cc(OC)c(c(c1O)O)O
InChI	1/C9H12O4/c1-3-5-4-6(13-2)8(11)9(12)7(5)10/h4,10-12H,3H2,1-2H3
InChI_3D	1S/C9H12O4/c1-3-5-4-6(13-2)8(11)9(12)7(5)10/h4,10-12H,3H2,1-2H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11,12,13/rA:25nCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s2s7;s4;s5;s6;s3s8;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,-.505,0;1.7313,-1.0038,0;-1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;1.7328,-.0038,0;0,-.5,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.0307,-.7556,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	ChEBI193749
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193749.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193749.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193749.sdf