CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180451 (96297)

Formula C₉H₁₁ClO₃

MW 202.64

InChIKey NEORIYMPRMFPGM-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 1.46

logP 1.8495

PSA 38.69

MR 50.5638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.5728

PM7_Total_Energy_ev -2405.79574

PM7_Electronic_Energy_ev -12979.76766

PM7_Dipole_Debye 4.20885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 220.98

PM7_COSMO_Volue_cubic_ang 230.66

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 9.107

PM7_Global_Hardness_ev 4.5535

PM7_Global_Softness_ev 0.21961128802020424

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -1.138375

PM7_Electrophilicity_ev 2.6704394696387395

OPENEYE_Name (4-chloro-3,5-dimethoxy-phenyl)methanol

SMILES c1c(cc(c(c1OC)Cl)OC)CO

Canonical_SMILES COc1cc(CO)cc(c1Cl)OC

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

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

AuxInfo 1/0/N:7,8,1,2,9,3,4,5,6,13,10,11,12/E:(1,2)(3,4)(7,8)(12,13)/rA:24nCCCCCCCCCOOOClHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3;s9;s4s7;s5s8;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,-1,0;0,-2,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;

Duplicates ChEBI180451

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180451.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180451.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180451.sdf

Formula	C₉H₁₁ClO₃
MW	202.64
InChIKey	NEORIYMPRMFPGM-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	1.46
logP	1.8495
PSA	38.69
MR	50.5638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.5728
PM7_Total_Energy_ev	-2405.79574
PM7_Electronic_Energy_ev	-12979.76766
PM7_Dipole_Debye	4.20885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	220.98
PM7_COSMO_Volue_cubic_ang	230.66
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	9.107
PM7_Global_Hardness_ev	4.5535
PM7_Global_Softness_ev	0.21961128802020424
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-1.138375
PM7_Electrophilicity_ev	2.6704394696387395
OPENEYE_Name	(4-chloro-3,5-dimethoxy-phenyl)methanol
SMILES	c1c(cc(c(c1OC)Cl)OC)CO
Canonical_SMILES	COc1cc(CO)cc(c1Cl)OC
InChI	1/C9H11ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-4,11H,5H2,1-2H3
InChI_3D	1S/C9H11ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-4,11H,5H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,9,3,4,5,6,13,10,11,12/E:(1,2)(3,4)(7,8)(12,13)/rA:24nCCCCCCCCCOOOClHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3;s9;s4s7;s5s8;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,-1,0;0,-2,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;
Duplicates	ChEBI180451
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180451.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180451.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180451.sdf