CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27906 (7905)

Formula C₉H₁₀O₄

MW 182.18

InChIKey UIXPTCZPFCVOQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 0.5889

PSA 52.6

MR 44.885

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.89014

PM7_Total_Energy_ev -2419.60916

PM7_Electronic_Energy_ev -12863.17881

PM7_Dipole_Debye 1.53566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev -1.878

PM7_COSMO_Area_square_ang 205.48

PM7_COSMO_Volue_cubic_ang 211.5

PM7_Electron_Affinity_ev 1.878

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 7.717

PM7_Global_Hardness_ev 3.8585

PM7_Global_Softness_ev 0.25916807049371515

PM7_Chemical_Potential_ev -5.7365

PM7_Electronigativity_ev 5.7365

PM7_Back_Donation_Energy_ev -0.964625

PM7_Electrophilicity_ev 4.264277860567578

OPENEYE_Name 2,3-dimethoxy-5-methyl-1,4-benzoquinone

SMILES C1=C(C(=O)C(=C(C1=O)OC)OC)C

Canonical_SMILES COC1=C(OC)C(=O)C(=CC1=O)C

InChI 1/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3

InChI_3D 1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,5,6,3,4,10,11,12,13/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;s2;;;d5;d6;s3s8;s4s9;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;1.7313,-1.0038,0;2.3886,3.3732,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;

Duplicates ChEBI27906

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27906.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27906.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27906.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	UIXPTCZPFCVOQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	0.5889
PSA	52.6
MR	44.885
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.89014
PM7_Total_Energy_ev	-2419.60916
PM7_Electronic_Energy_ev	-12863.17881
PM7_Dipole_Debye	1.53566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	-1.878
PM7_COSMO_Area_square_ang	205.48
PM7_COSMO_Volue_cubic_ang	211.5
PM7_Electron_Affinity_ev	1.878
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	7.717
PM7_Global_Hardness_ev	3.8585
PM7_Global_Softness_ev	0.25916807049371515
PM7_Chemical_Potential_ev	-5.7365
PM7_Electronigativity_ev	5.7365
PM7_Back_Donation_Energy_ev	-0.964625
PM7_Electrophilicity_ev	4.264277860567578
OPENEYE_Name	2,3-dimethoxy-5-methyl-1,4-benzoquinone
SMILES	C1=C(C(=O)C(=C(C1=O)OC)OC)C
Canonical_SMILES	COC1=C(OC)C(=O)C(=CC1=O)C
InChI	1/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3
InChI_3D	1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,5,6,3,4,10,11,12,13/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;s2;;;d5;d6;s3s8;s4s9;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;1.7313,-1.0038,0;2.3886,3.3732,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;
Duplicates	ChEBI27906
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27906.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27906.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27906.sdf