CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193753 (107062)

Formula C₉H₁₂O₄

MW 184.19

InChIKey FFFHTHUTTLBLCU-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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 0.9017

PSA 58.92

MR 47.5768

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.85328

PM7_Total_Energy_ev -2447.84994

PM7_Electronic_Energy_ev -13296.60179

PM7_Dipole_Debye 1.58947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev 0.059

PM7_COSMO_Area_square_ang 210.83

PM7_COSMO_Volue_cubic_ang 217.26

PM7_Electron_Affinity_ev -0.059

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 9.158

PM7_Global_Hardness_ev 4.579

PM7_Global_Softness_ev 0.21838829438742083

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -1.14475

PM7_Electrophilicity_ev 2.2308801048263813

OPENEYE_Name 2-(hydroxymethyl)-3,5-dimethoxy-phenol

SMILES c1c(cc(c(c1O)CO)OC)OC

Canonical_SMILES COc1cc(OC)cc(c1CO)O

InChI 1/C9H12O4/c1-12-6-3-8(11)7(5-10)9(4-6)13-2/h3-4,10-11H,5H2,1-2H3

InChI_3D 1S/C9H12O4/c1-12-6-3-8(11)7(5-10)9(4-6)13-2/h3-4,10-11H,5H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,9,4,3,5,6,11,10,12,13/rA:25nCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s3;s5;s9;s4s7;s6s8;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7313,-1.0038,0;-.866,3.5104,0;1.735,2.0001,0;1.7328,-.0038,0;2.6025,2.4976,0;-1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;2.604,2.9976,0;

Duplicates ChEBI193753

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193753.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193753.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193753.sdf

Formula	C₉H₁₂O₄
MW	184.19
InChIKey	FFFHTHUTTLBLCU-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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	0.9017
PSA	58.92
MR	47.5768
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.85328
PM7_Total_Energy_ev	-2447.84994
PM7_Electronic_Energy_ev	-13296.60179
PM7_Dipole_Debye	1.58947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	0.059
PM7_COSMO_Area_square_ang	210.83
PM7_COSMO_Volue_cubic_ang	217.26
PM7_Electron_Affinity_ev	-0.059
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	9.158
PM7_Global_Hardness_ev	4.579
PM7_Global_Softness_ev	0.21838829438742083
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-1.14475
PM7_Electrophilicity_ev	2.2308801048263813
OPENEYE_Name	2-(hydroxymethyl)-3,5-dimethoxy-phenol
SMILES	c1c(cc(c(c1O)CO)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1CO)O
InChI	1/C9H12O4/c1-12-6-3-8(11)7(5-10)9(4-6)13-2/h3-4,10-11H,5H2,1-2H3
InChI_3D	1S/C9H12O4/c1-12-6-3-8(11)7(5-10)9(4-6)13-2/h3-4,10-11H,5H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,9,4,3,5,6,11,10,12,13/rA:25nCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s3;s5;s9;s4s7;s6s8;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7313,-1.0038,0;-.866,3.5104,0;1.735,2.0001,0;1.7328,-.0038,0;2.6025,2.4976,0;-1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;2.604,2.9976,0;
Duplicates	ChEBI193753
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193753.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193753.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193753.sdf