CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00888_p7 (1024)

Formula C₅H₁₂Cl₂N

MW 157.06

InChIKey HAWPXGHAZFHHAD-DDVXYGGGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP -0.0213

PSA 4.44

MR 39.8947

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.20767

PM7_Total_Energy_ev -1489.28431

PM7_Electronic_Energy_ev -7008.14105

PM7_Dipole_Debye 6.12271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.544

PM7_LUMO_Energy_ev -4.884

PM7_COSMO_Area_square_ang 190.28

PM7_COSMO_Volue_cubic_ang 191.3

PM7_Electron_Affinity_ev 4.884

PM7_Ionization_Energy_ev 14.544

PM7_Energy_Gap_ev 9.66

PM7_Global_Hardness_ev 4.83

PM7_Global_Softness_ev 0.2070393374741201

PM7_Chemical_Potential_ev -9.714

PM7_Electronigativity_ev 9.714

PM7_Back_Donation_Energy_ev -1.2075

PM7_Electrophilicity_ev 9.768301863354036

OPENEYE_Name bis(2-chloroethyl)-methyl-ammonium

SMILES C[NH+](CCCl)CCCl

Canonical_SMILES ClCC[NH+](CCCl)C

InChI 1/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3/p+1/fC5H12Cl2N/h8H/q+1

InChI_3D 1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3/p+1

AuxInfo 1/1/N:1,4,5,2,3,7,8,6/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:20nCCCCCN+ClClHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;-1,1,0;1,1,0;-2,1,0;2,1,0;0,1,0;-3,1,0;3,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;1,.5,0;1,1.5,0;-2,1.5,0;-2,.5,0;2,.5,0;2,1.5,0;0,1.5,0;

Duplicates DB00888_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00888_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00888_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00888_p7.sdf

Formula	C₅H₁₂Cl₂N
MW	157.06
InChIKey	HAWPXGHAZFHHAD-DDVXYGGGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	-0.0213
PSA	4.44
MR	39.8947
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.20767
PM7_Total_Energy_ev	-1489.28431
PM7_Electronic_Energy_ev	-7008.14105
PM7_Dipole_Debye	6.12271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.544
PM7_LUMO_Energy_ev	-4.884
PM7_COSMO_Area_square_ang	190.28
PM7_COSMO_Volue_cubic_ang	191.3
PM7_Electron_Affinity_ev	4.884
PM7_Ionization_Energy_ev	14.544
PM7_Energy_Gap_ev	9.66
PM7_Global_Hardness_ev	4.83
PM7_Global_Softness_ev	0.2070393374741201
PM7_Chemical_Potential_ev	-9.714
PM7_Electronigativity_ev	9.714
PM7_Back_Donation_Energy_ev	-1.2075
PM7_Electrophilicity_ev	9.768301863354036
OPENEYE_Name	bis(2-chloroethyl)-methyl-ammonium
SMILES	C[NH+](CCCl)CCCl
Canonical_SMILES	ClCC[NH+](CCCl)C
InChI	1/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3/p+1/fC5H12Cl2N/h8H/q+1
InChI_3D	1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3/p+1
AuxInfo	1/1/N:1,4,5,2,3,7,8,6/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:20nCCCCCN+ClClHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;-1,1,0;1,1,0;-2,1,0;2,1,0;0,1,0;-3,1,0;3,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;1,.5,0;1,1.5,0;-2,1.5,0;-2,.5,0;2,.5,0;2,1.5,0;0,1.5,0;
Duplicates	DB00888_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00888_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00888_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00888_p7.sdf