CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193750 (107059)

Formula C₉H₁₂O₄

MW 184.19

InChIKey CXACLBZDTNUOHN-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 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 0.9071

PSA 69.92

MR 48.0738

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.63012

PM7_Total_Energy_ev -2448.40487

PM7_Electronic_Energy_ev -13300.39791

PM7_Dipole_Debye 2.8087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev 0.161

PM7_COSMO_Area_square_ang 209.39

PM7_COSMO_Volue_cubic_ang 215.1

PM7_Electron_Affinity_ev -0.161

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 9.055

PM7_Global_Hardness_ev 4.5275

PM7_Global_Softness_ev 0.22087244616234125

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -1.131875

PM7_Electrophilicity_ev 2.105612617338487

OPENEYE_Name 2-(hydroxymethyl)-5-methoxy-4-methyl-benzene-1,3-diol

SMILES c1c(c(c(c(c1O)CO)O)C)OC

Canonical_SMILES COc1cc(O)c(c(c1C)O)CO

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

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

AuxInfo 1/0/N:7,8,1,9,2,3,5,4,6,12,10,11,13/rA:25nCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;;s3;s5;s6;s9;s4s8;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7313,-1.0038,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;2.6025,2.4976,0;-1.7328,-.0038,0;0,-.5,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-.433,3.2604,0;2.604,2.9976,0;

Duplicates ChEBI193750

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193750.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193750.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193750.sdf

Formula	C₉H₁₂O₄
MW	184.19
InChIKey	CXACLBZDTNUOHN-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	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	0.9071
PSA	69.92
MR	48.0738
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.63012
PM7_Total_Energy_ev	-2448.40487
PM7_Electronic_Energy_ev	-13300.39791
PM7_Dipole_Debye	2.8087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	0.161
PM7_COSMO_Area_square_ang	209.39
PM7_COSMO_Volue_cubic_ang	215.1
PM7_Electron_Affinity_ev	-0.161
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	9.055
PM7_Global_Hardness_ev	4.5275
PM7_Global_Softness_ev	0.22087244616234125
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-1.131875
PM7_Electrophilicity_ev	2.105612617338487
OPENEYE_Name	2-(hydroxymethyl)-5-methoxy-4-methyl-benzene-1,3-diol
SMILES	c1c(c(c(c(c1O)CO)O)C)OC
Canonical_SMILES	COc1cc(O)c(c(c1C)O)CO
InChI	1/C9H12O4/c1-5-8(13-2)3-7(11)6(4-10)9(5)12/h3,10-12H,4H2,1-2H3
InChI_3D	1S/C9H12O4/c1-5-8(13-2)3-7(11)6(4-10)9(5)12/h3,10-12H,4H2,1-2H3
AuxInfo	1/0/N:7,8,1,9,2,3,5,4,6,12,10,11,13/rA:25nCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;;s3;s5;s6;s9;s4s8;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7313,-1.0038,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;2.6025,2.4976,0;-1.7328,-.0038,0;0,-.5,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-.433,3.2604,0;2.604,2.9976,0;
Duplicates	ChEBI193750
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193750.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193750.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193750.sdf