CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194637 (107811)

Formula C₆H₆ClNO

MW 143.57

InChIKey UDDVPFLXGOBESH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

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 0.94

logP 1.2273

PSA 33.12

MR 35.3748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.29039

PM7_Total_Energy_ev -1565.93434

PM7_Electronic_Energy_ev -6757.83615

PM7_Dipole_Debye 5.49074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.163

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 163.66

PM7_COSMO_Volue_cubic_ang 157.43

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 10.163

PM7_Energy_Gap_ev 9.527

PM7_Global_Hardness_ev 4.7635

PM7_Global_Softness_ev 0.20992967355935763

PM7_Chemical_Potential_ev -5.3995

PM7_Electronigativity_ev 5.3995

PM7_Back_Donation_Energy_ev -1.190875

PM7_Electrophilicity_ev 3.060207856618033

OPENEYE_Name (2-chloro-4-pyridyl)methanol

SMILES c1cnc(cc1CO)Cl

Canonical_SMILES OCc1ccnc(c1)Cl

InChI 1/C6H6ClNO/c7-6-3-5(4-9)1-2-8-6/h1-3,9H,4H2

InChI_3D 1S/C6H6ClNO/c7-6-3-5(4-9)1-2-8-6/h1-3,9H,4H2

AuxInfo 1/0/N:1,3,2,6,4,5,9,7,8/rA:15nCCCCCCNOClHHHHHH/rB:;d1;s1d2;s2;s4;s3d5;s6;s5;s1;s2;s3;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;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;

Duplicates ChEBI194637

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194637.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194637.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194637.sdf

Formula	C₆H₆ClNO
MW	143.57
InChIKey	UDDVPFLXGOBESH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
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	0.94
logP	1.2273
PSA	33.12
MR	35.3748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.29039
PM7_Total_Energy_ev	-1565.93434
PM7_Electronic_Energy_ev	-6757.83615
PM7_Dipole_Debye	5.49074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.163
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	163.66
PM7_COSMO_Volue_cubic_ang	157.43
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	10.163
PM7_Energy_Gap_ev	9.527
PM7_Global_Hardness_ev	4.7635
PM7_Global_Softness_ev	0.20992967355935763
PM7_Chemical_Potential_ev	-5.3995
PM7_Electronigativity_ev	5.3995
PM7_Back_Donation_Energy_ev	-1.190875
PM7_Electrophilicity_ev	3.060207856618033
OPENEYE_Name	(2-chloro-4-pyridyl)methanol
SMILES	c1cnc(cc1CO)Cl
Canonical_SMILES	OCc1ccnc(c1)Cl
InChI	1/C6H6ClNO/c7-6-3-5(4-9)1-2-8-6/h1-3,9H,4H2
InChI_3D	1S/C6H6ClNO/c7-6-3-5(4-9)1-2-8-6/h1-3,9H,4H2
AuxInfo	1/0/N:1,3,2,6,4,5,9,7,8/rA:15nCCCCCCNOClHHHHHH/rB:;d1;s1d2;s2;s4;s3d5;s6;s5;s1;s2;s3;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;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;
Duplicates	ChEBI194637
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194637.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194637.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194637.sdf