CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194996_p7 (108198)

Formula C₈H₁₁ClN

MW 156.63

InChIKey LMBUJNXYGGNSAH-AFUSIQPLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 1.0332

PSA 16.61

MR 45.2844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.77095

PM7_Total_Energy_ev -1577.33212

PM7_Electronic_Energy_ev -8024.97281

PM7_Dipole_Debye 14.39861

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.075

PM7_LUMO_Energy_ev -4.493

PM7_COSMO_Area_square_ang 195.66

PM7_COSMO_Volue_cubic_ang 196.27

PM7_Electron_Affinity_ev 4.493

PM7_Ionization_Energy_ev 13.075

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -8.784

PM7_Electronigativity_ev 8.784

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 8.990754602656724

OPENEYE_Name (4-chlorophenyl)methyl-methyl-ammonium

SMILES c1cc(ccc1C[NH2+]C)Cl

Canonical_SMILES Clc1ccc(cc1)C[NH2+]C

InChI 1/C8H10ClN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3/p+1/fC8H11ClN/h10H/q+1

InChI_3D 1S/C8H10ClN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3/p+1

AuxInfo 1/1/N:7,1,2,3,4,8,5,6,10,9/E:(2,3)(4,5)/F:m/E:m/rA:21nCCCCCCCCN+ClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-1.75,0;0,-1.75,0;-1,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-1,-1.25,0;-1,-2.25,0;

Duplicates ChEBI194996_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194996_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194996_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194996_p7.sdf

Formula	C₈H₁₁ClN
MW	156.63
InChIKey	LMBUJNXYGGNSAH-AFUSIQPLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	1.0332
PSA	16.61
MR	45.2844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.77095
PM7_Total_Energy_ev	-1577.33212
PM7_Electronic_Energy_ev	-8024.97281
PM7_Dipole_Debye	14.39861
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.075
PM7_LUMO_Energy_ev	-4.493
PM7_COSMO_Area_square_ang	195.66
PM7_COSMO_Volue_cubic_ang	196.27
PM7_Electron_Affinity_ev	4.493
PM7_Ionization_Energy_ev	13.075
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-8.784
PM7_Electronigativity_ev	8.784
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	8.990754602656724
OPENEYE_Name	(4-chlorophenyl)methyl-methyl-ammonium
SMILES	c1cc(ccc1C[NH2+]C)Cl
Canonical_SMILES	Clc1ccc(cc1)C[NH2+]C
InChI	1/C8H10ClN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3/p+1/fC8H11ClN/h10H/q+1
InChI_3D	1S/C8H10ClN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3/p+1
AuxInfo	1/1/N:7,1,2,3,4,8,5,6,10,9/E:(2,3)(4,5)/F:m/E:m/rA:21nCCCCCCCCN+ClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-1.75,0;0,-1.75,0;-1,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-1,-1.25,0;-1,-2.25,0;
Duplicates	ChEBI194996_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194996_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194996_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194996_p7.sdf