CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00658_m1_s0 (718)

Formula C₃H₅ClO

MW 92.52

InChIKey BRLQWZUYTZBJKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 0.624

PSA 12.53

MR 20.302

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.39698

PM7_Total_Energy_ev -997.00219

PM7_Electronic_Energy_ev -3248.01076

PM7_Dipole_Debye 0.41651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.87

PM7_LUMO_Energy_ev 0.348

PM7_COSMO_Area_square_ang 117.96

PM7_COSMO_Volue_cubic_ang 105.81

PM7_Electron_Affinity_ev -0.348

PM7_Ionization_Energy_ev 10.87

PM7_Energy_Gap_ev 11.218

PM7_Global_Hardness_ev 5.609

PM7_Global_Softness_ev 0.1782848992690319

PM7_Chemical_Potential_ev -5.261

PM7_Electronigativity_ev 5.261

PM7_Back_Donation_Energy_ev -1.40225

PM7_Electrophilicity_ev 2.4672955072205385

OPENEYE_Name (2~{R})-2-(chloromethyl)oxirane

SMILES C1C(O1)CCl

Canonical_SMILES ClC[C@H]1CO1

InChI 1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2

InChI_3D 1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m0/s1

AuxInfo 1/0/N:3,1,2,5,4/rA:10cCCCOClHHHHH/rB:s1;s2;s1s2;s3;s1;s1;s2;s3;s3;/rC:;1,0,0;1.9399,.3413,0;.5,.8682,0;2.8799,.6827,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;2.1106,-.1286,0;1.7693,.8113,0;

Duplicates DB00658_m1_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m1_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m1_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m1_s0.sdf

Formula	C₃H₅ClO
MW	92.52
InChIKey	BRLQWZUYTZBJKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	0.624
PSA	12.53
MR	20.302
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.39698
PM7_Total_Energy_ev	-997.00219
PM7_Electronic_Energy_ev	-3248.01076
PM7_Dipole_Debye	0.41651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.87
PM7_LUMO_Energy_ev	0.348
PM7_COSMO_Area_square_ang	117.96
PM7_COSMO_Volue_cubic_ang	105.81
PM7_Electron_Affinity_ev	-0.348
PM7_Ionization_Energy_ev	10.87
PM7_Energy_Gap_ev	11.218
PM7_Global_Hardness_ev	5.609
PM7_Global_Softness_ev	0.1782848992690319
PM7_Chemical_Potential_ev	-5.261
PM7_Electronigativity_ev	5.261
PM7_Back_Donation_Energy_ev	-1.40225
PM7_Electrophilicity_ev	2.4672955072205385
OPENEYE_Name	(2~{R})-2-(chloromethyl)oxirane
SMILES	C1C(O1)CCl
Canonical_SMILES	ClC[C@H]1CO1
InChI	1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2
InChI_3D	1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m0/s1
AuxInfo	1/0/N:3,1,2,5,4/rA:10cCCCOClHHHHH/rB:s1;s2;s1s2;s3;s1;s1;s2;s3;s3;/rC:;1,0,0;1.9399,.3413,0;.5,.8682,0;2.8799,.6827,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;2.1106,-.1286,0;1.7693,.8113,0;
Duplicates	DB00658_m1_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m1_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m1_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m1_s0.sdf