CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194714 (107889)

Formula C₆H₅Cl₂NO

MW 178.02

InChIKey YDGJTFCKLFLWFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 1.8807

PSA 33.12

MR 40.3848

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.61744

PM7_Total_Energy_ev -1819.35248

PM7_Electronic_Energy_ev -8011.14772

PM7_Dipole_Debye 5.72005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.232

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 182.96

PM7_COSMO_Volue_cubic_ang 180.1

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 10.232

PM7_Energy_Gap_ev 9.262

PM7_Global_Hardness_ev 4.631

PM7_Global_Softness_ev 0.21593608291945585

PM7_Chemical_Potential_ev -5.601

PM7_Electronigativity_ev 5.601

PM7_Back_Donation_Energy_ev -1.15775

PM7_Electrophilicity_ev 3.387087130209458

OPENEYE_Name (2,6-dichloro-4-pyridyl)methanol

SMILES c1c(cc(nc1Cl)Cl)CO

Canonical_SMILES OCc1cc(Cl)nc(c1)Cl

InChI 1/C6H5Cl2NO/c7-5-1-4(3-10)2-6(8)9-5/h1-2,10H,3H2

InChI_3D 1S/C6H5Cl2NO/c7-5-1-4(3-10)2-6(8)9-5/h1-2,10H,3H2

AuxInfo 1/0/N:1,2,6,3,4,5,9,10,7,8/E:(1,2)(5,6)(7,8)/rA:15nCCCCCCNOClClHHHHH/rB:;d1s2;s1;d2;s3;d4s5;s6;s4;s5;s1;s2;s6;s6;s8;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;0,-2,0;-1.735,2.0001,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;

Duplicates ChEBI194714

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194714.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194714.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194714.sdf

Formula	C₆H₅Cl₂NO
MW	178.02
InChIKey	YDGJTFCKLFLWFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	1.8807
PSA	33.12
MR	40.3848
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.61744
PM7_Total_Energy_ev	-1819.35248
PM7_Electronic_Energy_ev	-8011.14772
PM7_Dipole_Debye	5.72005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.232
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	182.96
PM7_COSMO_Volue_cubic_ang	180.1
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	10.232
PM7_Energy_Gap_ev	9.262
PM7_Global_Hardness_ev	4.631
PM7_Global_Softness_ev	0.21593608291945585
PM7_Chemical_Potential_ev	-5.601
PM7_Electronigativity_ev	5.601
PM7_Back_Donation_Energy_ev	-1.15775
PM7_Electrophilicity_ev	3.387087130209458
OPENEYE_Name	(2,6-dichloro-4-pyridyl)methanol
SMILES	c1c(cc(nc1Cl)Cl)CO
Canonical_SMILES	OCc1cc(Cl)nc(c1)Cl
InChI	1/C6H5Cl2NO/c7-5-1-4(3-10)2-6(8)9-5/h1-2,10H,3H2
InChI_3D	1S/C6H5Cl2NO/c7-5-1-4(3-10)2-6(8)9-5/h1-2,10H,3H2
AuxInfo	1/0/N:1,2,6,3,4,5,9,10,7,8/E:(1,2)(5,6)(7,8)/rA:15nCCCCCCNOClClHHHHH/rB:;d1s2;s1;d2;s3;d4s5;s6;s4;s5;s1;s2;s6;s6;s8;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;0,-2,0;-1.735,2.0001,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;
Duplicates	ChEBI194714
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194714.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194714.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194714.sdf