CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11534 (9266)

Formula C₄H₉Cl

MW 92.57

InChIKey VFWCMGCRMGJXDK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

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 2.33

logP 2.0253

PSA 0

MR 26.138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.92652

PM7_Total_Energy_ev -880.34891

PM7_Electronic_Energy_ev -3324.30567

PM7_Dipole_Debye 2.54007

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.8

PM7_LUMO_Energy_ev 0.92

PM7_COSMO_Area_square_ang 136.22

PM7_COSMO_Volue_cubic_ang 125.8

PM7_Electron_Affinity_ev -0.92

PM7_Ionization_Energy_ev 10.8

PM7_Energy_Gap_ev 11.72

PM7_Global_Hardness_ev 5.86

PM7_Global_Softness_ev 0.17064846416382254

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.465

PM7_Electrophilicity_ev 2.0822184300341298

OPENEYE_Name 1-chlorobutane

SMILES CCCCCl

Canonical_SMILES CCCCCl

InChI 1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3

InChI_3D 1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3

AuxInfo 1/0/N:1,2,3,4,5/rA:14nCCCCClHHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;

Duplicates DB11534

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11534.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11534.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11534.sdf

Formula	C₄H₉Cl
MW	92.57
InChIKey	VFWCMGCRMGJXDK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
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	2.33
logP	2.0253
PSA	0
MR	26.138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.92652
PM7_Total_Energy_ev	-880.34891
PM7_Electronic_Energy_ev	-3324.30567
PM7_Dipole_Debye	2.54007
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.8
PM7_LUMO_Energy_ev	0.92
PM7_COSMO_Area_square_ang	136.22
PM7_COSMO_Volue_cubic_ang	125.8
PM7_Electron_Affinity_ev	-0.92
PM7_Ionization_Energy_ev	10.8
PM7_Energy_Gap_ev	11.72
PM7_Global_Hardness_ev	5.86
PM7_Global_Softness_ev	0.17064846416382254
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.465
PM7_Electrophilicity_ev	2.0822184300341298
OPENEYE_Name	1-chlorobutane
SMILES	CCCCCl
Canonical_SMILES	CCCCCl
InChI	1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
InChI_3D	1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
AuxInfo	1/0/N:1,2,3,4,5/rA:14nCCCCClHHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;
Duplicates	DB11534
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11534.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11534.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11534.sdf