CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193752 (107061)

Formula C₉H₁₂O₄

MW 184.19

InChIKey OHYXRKJVUMOIDX-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 4

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 0.2

logP 1.4288

PSA 69.92

MR 48.935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.62292

PM7_Total_Energy_ev -2448.41685

PM7_Electronic_Energy_ev -13507.45052

PM7_Dipole_Debye 2.78498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.513

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 204.41

PM7_COSMO_Volue_cubic_ang 210.82

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 8.513

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -4.2455

PM7_Electronigativity_ev 4.2455

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 2.1118067076742824

OPENEYE_Name 6-methoxy-3,5-dimethyl-benzene-1,2,4-triol

SMILES c1(c(c(c(c(c1O)O)OC)C)O)C

Canonical_SMILES COc1c(C)c(O)c(c(c1O)O)C

InChI 1/C9H12O4/c1-4-6(10)5(2)9(13-3)8(12)7(4)11/h10-12H,1-3H3

InChI_3D 1S/C9H12O4/c1-4-6(10)5(2)9(13-3)8(12)7(4)11/h10-12H,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,6,5,10,11,12,13/rA:25nCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s1;s2;;s3;s4;s6;s5s9;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.7379,3.0001,0;0,-1,0;-1.735,2.0001,0;0,3.0104,0;1.735,2.0001,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.433,-1.25,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI193752

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193752.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193752.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193752.sdf

Formula	C₉H₁₂O₄
MW	184.19
InChIKey	OHYXRKJVUMOIDX-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	4
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	0.2
logP	1.4288
PSA	69.92
MR	48.935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.62292
PM7_Total_Energy_ev	-2448.41685
PM7_Electronic_Energy_ev	-13507.45052
PM7_Dipole_Debye	2.78498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.513
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	204.41
PM7_COSMO_Volue_cubic_ang	210.82
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	8.513
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-4.2455
PM7_Electronigativity_ev	4.2455
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	2.1118067076742824
OPENEYE_Name	6-methoxy-3,5-dimethyl-benzene-1,2,4-triol
SMILES	c1(c(c(c(c(c1O)O)OC)C)O)C
Canonical_SMILES	COc1c(C)c(O)c(c(c1O)O)C
InChI	1/C9H12O4/c1-4-6(10)5(2)9(13-3)8(12)7(4)11/h10-12H,1-3H3
InChI_3D	1S/C9H12O4/c1-4-6(10)5(2)9(13-3)8(12)7(4)11/h10-12H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,6,5,10,11,12,13/rA:25nCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s1;s2;;s3;s4;s6;s5s9;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.7379,3.0001,0;0,-1,0;-1.735,2.0001,0;0,3.0104,0;1.735,2.0001,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.433,-1.25,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI193752
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193752.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193752.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193752.sdf