CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34629_p7 (11125)

Formula C₁₀H₁₄ClN₂

MW 197.69

InChIKey STUSTWKEFDQFFZ-LXKKMZHONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.084

PSA 27.09

MR 59.0997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.74988

PM7_Total_Energy_ev -2049.89164

PM7_Electronic_Energy_ev -12024.15039

PM7_Dipole_Debye 12.87938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.582

PM7_LUMO_Energy_ev -4.778

PM7_COSMO_Area_square_ang 237.03

PM7_COSMO_Volue_cubic_ang 247.01

PM7_Electron_Affinity_ev 4.778

PM7_Ionization_Energy_ev 12.582

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -8.68

PM7_Electronigativity_ev 8.68

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 9.654331112250128

OPENEYE_Name (~{E})-(4-chloro-2-methyl-phenyl)-(dimethylaminomethylene)ammonium

SMILES c1cc(cc(c1[NH+]=CN(C)C)C)Cl

Canonical_SMILES CN(/C=[NH]/c1ccc(cc1C)Cl)C

InChI 1/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/p+1/fC10H14ClN2/h12H/q+1

InChI_3D 1S/C10H14ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7,12H,1-3H3/b12-7+

AuxInfo 1/1/N:8,9,10,2,1,3,7,4,6,5,13,11,12/E:(2,3)/F:m/E:m/rA:27nCCCCCCCCCCN+NClHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;;s5w7;s7s9s10;s6;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-1.5,0;1.7328,-.0038,0;0,-3,0;-1.7321,-3,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-1.25,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.25,-3.433,0;.25,-2.567,0;.433,-3.25,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-2.1651,-3.25,0;.433,-1.25,0;

Duplicates ChEBI34629_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34629_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34629_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34629_p7.sdf

Formula	C₁₀H₁₄ClN₂
MW	197.69
InChIKey	STUSTWKEFDQFFZ-LXKKMZHONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.084
PSA	27.09
MR	59.0997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.74988
PM7_Total_Energy_ev	-2049.89164
PM7_Electronic_Energy_ev	-12024.15039
PM7_Dipole_Debye	12.87938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.582
PM7_LUMO_Energy_ev	-4.778
PM7_COSMO_Area_square_ang	237.03
PM7_COSMO_Volue_cubic_ang	247.01
PM7_Electron_Affinity_ev	4.778
PM7_Ionization_Energy_ev	12.582
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-8.68
PM7_Electronigativity_ev	8.68
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	9.654331112250128
OPENEYE_Name	(~{E})-(4-chloro-2-methyl-phenyl)-(dimethylaminomethylene)ammonium
SMILES	c1cc(cc(c1[NH+]=CN(C)C)C)Cl
Canonical_SMILES	CN(/C=[NH]/c1ccc(cc1C)Cl)C
InChI	1/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/p+1/fC10H14ClN2/h12H/q+1
InChI_3D	1S/C10H14ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7,12H,1-3H3/b12-7+
AuxInfo	1/1/N:8,9,10,2,1,3,7,4,6,5,13,11,12/E:(2,3)/F:m/E:m/rA:27nCCCCCCCCCCN+NClHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;;s5w7;s7s9s10;s6;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-1.5,0;1.7328,-.0038,0;0,-3,0;-1.7321,-3,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-1.25,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.25,-3.433,0;.25,-2.567,0;.433,-3.25,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-2.1651,-3.25,0;.433,-1.25,0;
Duplicates	ChEBI34629_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34629_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34629_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34629_p7.sdf