CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194663_p7 (107838)

Formula C₈H₁₁ClN

MW 156.63

InChIKey PINPOEWMCLFRRB-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 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 1.6429

PSA 27.64

MR 45.1901

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.40333

PM7_Total_Energy_ev -1577.55665

PM7_Electronic_Energy_ev -8146.71296

PM7_Dipole_Debye 14.56425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.099

PM7_LUMO_Energy_ev -4.37

PM7_COSMO_Area_square_ang 190.45

PM7_COSMO_Volue_cubic_ang 193.35

PM7_Electron_Affinity_ev 4.37

PM7_Ionization_Energy_ev 13.099

PM7_Energy_Gap_ev 8.729

PM7_Global_Hardness_ev 4.3645

PM7_Global_Softness_ev 0.2291213197388017

PM7_Chemical_Potential_ev -8.7345

PM7_Electronigativity_ev 8.7345

PM7_Back_Donation_Energy_ev -1.091125

PM7_Electrophilicity_ev 8.740003465459962

OPENEYE_Name [(1~{S})-1-(4-chlorophenyl)ethyl]ammonium

SMILES c1cc(ccc1C(C)[NH3+])Cl

Canonical_SMILES C[C@@H](c1ccc(cc1)Cl)[NH3+]

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

InChI_3D 1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/p+1/t6-/m0/s1

AuxInfo 1/1/N:7,1,2,3,4,8,5,6,10,9/E:(2,3)(4,5)/F:m/E:m/rA:21cCCCCCCCCN+ClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-1,0;-1,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;0,-1.5,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;

Duplicates ChEBI194663_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194663_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194663_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194663_p7.sdf

Formula	C₈H₁₁ClN
MW	156.63
InChIKey	PINPOEWMCLFRRB-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	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	1.6429
PSA	27.64
MR	45.1901
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.40333
PM7_Total_Energy_ev	-1577.55665
PM7_Electronic_Energy_ev	-8146.71296
PM7_Dipole_Debye	14.56425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.099
PM7_LUMO_Energy_ev	-4.37
PM7_COSMO_Area_square_ang	190.45
PM7_COSMO_Volue_cubic_ang	193.35
PM7_Electron_Affinity_ev	4.37
PM7_Ionization_Energy_ev	13.099
PM7_Energy_Gap_ev	8.729
PM7_Global_Hardness_ev	4.3645
PM7_Global_Softness_ev	0.2291213197388017
PM7_Chemical_Potential_ev	-8.7345
PM7_Electronigativity_ev	8.7345
PM7_Back_Donation_Energy_ev	-1.091125
PM7_Electrophilicity_ev	8.740003465459962
OPENEYE_Name	[(1~{S})-1-(4-chlorophenyl)ethyl]ammonium
SMILES	c1cc(ccc1C(C)[NH3+])Cl
Canonical_SMILES	C[C@@H](c1ccc(cc1)Cl)[NH3+]
InChI	1/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/p+1/fC8H11ClN/h10H/q+1
InChI_3D	1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/p+1/t6-/m0/s1
AuxInfo	1/1/N:7,1,2,3,4,8,5,6,10,9/E:(2,3)(4,5)/F:m/E:m/rA:21cCCCCCCCCN+ClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-1,0;-1,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;0,-1.5,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;
Duplicates	ChEBI194663_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194663_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194663_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194663_p7.sdf