CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01701 (1933)

Formula C₃H₆Cl₂

MW 112.99

InChIKey KNKRKFALVUDBJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 1.8525

PSA 0

MR 26.127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.9716

PM7_Total_Energy_ev -983.89905

PM7_Electronic_Energy_ev -3376.12629

PM7_Dipole_Debye 3.39326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.923

PM7_LUMO_Energy_ev 0.373

PM7_COSMO_Area_square_ang 131.44

PM7_COSMO_Volue_cubic_ang 125.55

PM7_Electron_Affinity_ev -0.373

PM7_Ionization_Energy_ev 10.923

PM7_Energy_Gap_ev 11.296

PM7_Global_Hardness_ev 5.648

PM7_Global_Softness_ev 0.17705382436260622

PM7_Chemical_Potential_ev -5.275

PM7_Electronigativity_ev 5.275

PM7_Back_Donation_Energy_ev -1.412

PM7_Electrophilicity_ev 2.4633166607648724

OPENEYE_Name (2~{R})-1,2-dichloropropane

SMILES CC(CCl)Cl

Canonical_SMILES ClC[C@H](Cl)C

InChI 1/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3

InChI_3D 1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5/rA:11cCCCClClHHHHHH/rB:;s1s2;s2;s3;s1;s1;s1;s2;s2;s3;/rC:;0,2,0;0,1,0;0,3,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;.5,1,0;

Duplicates DB01701

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01701.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01701.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01701.sdf

Formula	C₃H₆Cl₂
MW	112.99
InChIKey	KNKRKFALVUDBJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	1.8525
PSA	0
MR	26.127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.9716
PM7_Total_Energy_ev	-983.89905
PM7_Electronic_Energy_ev	-3376.12629
PM7_Dipole_Debye	3.39326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.923
PM7_LUMO_Energy_ev	0.373
PM7_COSMO_Area_square_ang	131.44
PM7_COSMO_Volue_cubic_ang	125.55
PM7_Electron_Affinity_ev	-0.373
PM7_Ionization_Energy_ev	10.923
PM7_Energy_Gap_ev	11.296
PM7_Global_Hardness_ev	5.648
PM7_Global_Softness_ev	0.17705382436260622
PM7_Chemical_Potential_ev	-5.275
PM7_Electronigativity_ev	5.275
PM7_Back_Donation_Energy_ev	-1.412
PM7_Electrophilicity_ev	2.4633166607648724
OPENEYE_Name	(2~{R})-1,2-dichloropropane
SMILES	CC(CCl)Cl
Canonical_SMILES	ClC[C@H](Cl)C
InChI	1/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3
InChI_3D	1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5/rA:11cCCCClClHHHHHH/rB:;s1s2;s2;s3;s1;s1;s1;s2;s2;s3;/rC:;0,2,0;0,1,0;0,3,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;.5,1,0;
Duplicates	DB01701
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01701.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01701.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01701.sdf