CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194667 (107842)

Formula C₉H₁₁ClO₃

MW 202.64

InChIKey ZXYBQLFOEYWYBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 1.8495

PSA 38.69

MR 50.5638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.58413

PM7_Total_Energy_ev -2405.79434

PM7_Electronic_Energy_ev -13035.35362

PM7_Dipole_Debye 2.3655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 218.83

PM7_COSMO_Volue_cubic_ang 228.04

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 2.498782028469751

OPENEYE_Name (2-chloro-3,4-dimethoxy-phenyl)methanol

SMILES c1cc(c(c(c1CO)Cl)OC)OC

Canonical_SMILES COc1c(OC)ccc(c1Cl)CO

InChI 1/C9H11ClO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-4,11H,5H2,1-2H3

InChI_3D 1S/C9H11ClO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-4,11H,5H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,9,3,4,6,5,13,10,11,12/rA:24nCCCCCCCCCOOOClHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s3;s9;s4s7;s5s8;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;1.7379,3.0001,0;-1.735,2.0001,0;-2.6025,2.4976,0;1.7328,-.0038,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.0348,2.2463,0;

Duplicates ChEBI194667

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194667.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194667.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194667.sdf

Formula	C₉H₁₁ClO₃
MW	202.64
InChIKey	ZXYBQLFOEYWYBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	1.8495
PSA	38.69
MR	50.5638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.58413
PM7_Total_Energy_ev	-2405.79434
PM7_Electronic_Energy_ev	-13035.35362
PM7_Dipole_Debye	2.3655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	218.83
PM7_COSMO_Volue_cubic_ang	228.04
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	2.498782028469751
OPENEYE_Name	(2-chloro-3,4-dimethoxy-phenyl)methanol
SMILES	c1cc(c(c(c1CO)Cl)OC)OC
Canonical_SMILES	COc1c(OC)ccc(c1Cl)CO
InChI	1/C9H11ClO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-4,11H,5H2,1-2H3
InChI_3D	1S/C9H11ClO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-4,11H,5H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,9,3,4,6,5,13,10,11,12/rA:24nCCCCCCCCCOOOClHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s3;s9;s4s7;s5s8;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;1.7379,3.0001,0;-1.735,2.0001,0;-2.6025,2.4976,0;1.7328,-.0038,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.0348,2.2463,0;
Duplicates	ChEBI194667
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194667.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194667.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194667.sdf