CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18917 (7067)

Formula C₃H₆Cl₂O

MW 128.99

InChIKey DEWLEGDTCGBNGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 0.8249

PSA 20.23

MR 27.2888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.07556

PM7_Total_Energy_ev -1278.91896

PM7_Electronic_Energy_ev -4584.86158

PM7_Dipole_Debye 3.6406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.903

PM7_LUMO_Energy_ev 0.362

PM7_COSMO_Area_square_ang 143.24

PM7_COSMO_Volue_cubic_ang 138.02

PM7_Electron_Affinity_ev -0.362

PM7_Ionization_Energy_ev 10.903

PM7_Energy_Gap_ev 11.265

PM7_Global_Hardness_ev 5.6325

PM7_Global_Softness_ev 0.1775410563692854

PM7_Chemical_Potential_ev -5.2705

PM7_Electronigativity_ev 5.2705

PM7_Back_Donation_Energy_ev -1.408125

PM7_Electrophilicity_ev 2.4658828450954284

OPENEYE_Name 1,3-dichloropropan-2-ol

SMILES C(C(CCl)O)Cl

Canonical_SMILES ClCC(CCl)O

InChI 1/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2

InChI_3D 1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2

AuxInfo 1/0/N:1,2,3,5,6,4/E:(1,2)(4,5)/rA:12nCCCOClClHHHHHH/rB:;s1s2;s3;s1;s2;s1;s1;s2;s2;s3;s4;/rC:;0,-2,0;0,-1,0;1,-1,0;0,1,0;0,-3,0;.5,0,0;-.5,0,0;-.5,-2,0;.5,-2,0;-.5,-1,0;1.25,-.567,0;

Duplicates ChEBI18917

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18917.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18917.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18917.sdf

Formula	C₃H₆Cl₂O
MW	128.99
InChIKey	DEWLEGDTCGBNGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	0.8249
PSA	20.23
MR	27.2888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.07556
PM7_Total_Energy_ev	-1278.91896
PM7_Electronic_Energy_ev	-4584.86158
PM7_Dipole_Debye	3.6406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.903
PM7_LUMO_Energy_ev	0.362
PM7_COSMO_Area_square_ang	143.24
PM7_COSMO_Volue_cubic_ang	138.02
PM7_Electron_Affinity_ev	-0.362
PM7_Ionization_Energy_ev	10.903
PM7_Energy_Gap_ev	11.265
PM7_Global_Hardness_ev	5.6325
PM7_Global_Softness_ev	0.1775410563692854
PM7_Chemical_Potential_ev	-5.2705
PM7_Electronigativity_ev	5.2705
PM7_Back_Donation_Energy_ev	-1.408125
PM7_Electrophilicity_ev	2.4658828450954284
OPENEYE_Name	1,3-dichloropropan-2-ol
SMILES	C(C(CCl)O)Cl
Canonical_SMILES	ClCC(CCl)O
InChI	1/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2
InChI_3D	1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2
AuxInfo	1/0/N:1,2,3,5,6,4/E:(1,2)(4,5)/rA:12nCCCOClClHHHHHH/rB:;s1s2;s3;s1;s2;s1;s1;s2;s2;s3;s4;/rC:;0,-2,0;0,-1,0;1,-1,0;0,1,0;0,-3,0;.5,0,0;-.5,0,0;-.5,-2,0;.5,-2,0;-.5,-1,0;1.25,-.567,0;
Duplicates	ChEBI18917
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18917.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18917.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18917.sdf