CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6944_p7 (3157)

Formula C₁₃H₂₂ClN₂

MW 241.78

InChIKey PYCSFZRHAYWHQB-MVZTVOHANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 2.058

PSA 16.47

MR 73.9124

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.79078

PM7_Total_Energy_ev -2526.80367

PM7_Electronic_Energy_ev -16982.89328

PM7_Dipole_Debye 20.58314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.844

PM7_LUMO_Energy_ev -4.173

PM7_COSMO_Area_square_ang 297.65

PM7_COSMO_Volue_cubic_ang 319.48

PM7_Electron_Affinity_ev 4.173

PM7_Ionization_Energy_ev 10.844

PM7_Energy_Gap_ev 6.671

PM7_Global_Hardness_ev 3.3355

PM7_Global_Softness_ev 0.299805126667666

PM7_Chemical_Potential_ev -7.5085

PM7_Electronigativity_ev 7.5085

PM7_Back_Donation_Energy_ev -0.833875

PM7_Electrophilicity_ev 8.451142594813371

OPENEYE_Name 2-(3-chloro-4-methyl-anilino)ethyl-diethyl-ammonium

SMILES c1cc(cc(c1C)Cl)NCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCNc1ccc(c(c1)Cl)C)CC

InChI 1/C13H21ClN2/c1-4-16(5-2)9-8-15-12-7-6-11(3)13(14)10-12/h6-7,10,15H,4-5,8-9H2,1-3H3/p+1/fC13H22ClN2/h16H/q+1

InChI_3D 1S/C13H21ClN2/c1-4-16(5-2)9-8-15-12-7-6-11(3)13(14)10-12/h6-7,10,15H,4-5,8-9H2,1-3H3/p+1

AuxInfo 1/1/N:8,9,7,10,11,1,2,12,13,3,4,5,6,16,14,15/E:(1,2)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8;s9;;s12;s5s12;s10s11s13;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;3.7284,-3.0067,0;1.7255,-5.0038,0;2.7284,-3.0052,0;1.727,-4.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.7328,-.0038,0;1.7284,-3.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;3.7292,-2.5067,0;3.7277,-3.5067,0;4.2284,-3.0074,0;2.2255,-5.0045,0;1.2255,-5.003,0;1.7248,-5.5037,0;2.7277,-3.5052,0;2.7292,-2.5052,0;1.227,-4.003,0;2.227,-4.0045,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.2299,-2.003,0;2.2299,-2.0045,0;2.1662,.2456,0;1.2284,-3.003,0;

Duplicates ChEBI6944_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6944_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6944_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6944_p7.sdf

Formula	C₁₃H₂₂ClN₂
MW	241.78
InChIKey	PYCSFZRHAYWHQB-MVZTVOHANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	2.058
PSA	16.47
MR	73.9124
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.79078
PM7_Total_Energy_ev	-2526.80367
PM7_Electronic_Energy_ev	-16982.89328
PM7_Dipole_Debye	20.58314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.844
PM7_LUMO_Energy_ev	-4.173
PM7_COSMO_Area_square_ang	297.65
PM7_COSMO_Volue_cubic_ang	319.48
PM7_Electron_Affinity_ev	4.173
PM7_Ionization_Energy_ev	10.844
PM7_Energy_Gap_ev	6.671
PM7_Global_Hardness_ev	3.3355
PM7_Global_Softness_ev	0.299805126667666
PM7_Chemical_Potential_ev	-7.5085
PM7_Electronigativity_ev	7.5085
PM7_Back_Donation_Energy_ev	-0.833875
PM7_Electrophilicity_ev	8.451142594813371
OPENEYE_Name	2-(3-chloro-4-methyl-anilino)ethyl-diethyl-ammonium
SMILES	c1cc(cc(c1C)Cl)NCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCNc1ccc(c(c1)Cl)C)CC
InChI	1/C13H21ClN2/c1-4-16(5-2)9-8-15-12-7-6-11(3)13(14)10-12/h6-7,10,15H,4-5,8-9H2,1-3H3/p+1/fC13H22ClN2/h16H/q+1
InChI_3D	1S/C13H21ClN2/c1-4-16(5-2)9-8-15-12-7-6-11(3)13(14)10-12/h6-7,10,15H,4-5,8-9H2,1-3H3/p+1
AuxInfo	1/1/N:8,9,7,10,11,1,2,12,13,3,4,5,6,16,14,15/E:(1,2)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8;s9;;s12;s5s12;s10s11s13;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;3.7284,-3.0067,0;1.7255,-5.0038,0;2.7284,-3.0052,0;1.727,-4.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.7328,-.0038,0;1.7284,-3.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;3.7292,-2.5067,0;3.7277,-3.5067,0;4.2284,-3.0074,0;2.2255,-5.0045,0;1.2255,-5.003,0;1.7248,-5.5037,0;2.7277,-3.5052,0;2.7292,-2.5052,0;1.227,-4.003,0;2.227,-4.0045,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.2299,-2.003,0;2.2299,-2.0045,0;2.1662,.2456,0;1.2284,-3.003,0;
Duplicates	ChEBI6944_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6944_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6944_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6944_p7.sdf