CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107720_p7 (8258)

Formula C₁₂H₂₀Cl₂N₃

MW 277.22

InChIKey QPPJXTHRTYRJPM-QSMGFGOMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 1.7388

PSA 54.66

MR 75.0315

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.24324

PM7_Total_Energy_ev -2829.34441

PM7_Electronic_Energy_ev -17744.14832

PM7_Dipole_Debye 27.9322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.474

PM7_LUMO_Energy_ev -4.175

PM7_COSMO_Area_square_ang 325.12

PM7_COSMO_Volue_cubic_ang 339.1

PM7_Electron_Affinity_ev 4.175

PM7_Ionization_Energy_ev 11.474

PM7_Energy_Gap_ev 7.299

PM7_Global_Hardness_ev 3.6495

PM7_Global_Softness_ev 0.2740101383751199

PM7_Chemical_Potential_ev -7.8245

PM7_Electronigativity_ev 7.8245

PM7_Back_Donation_Energy_ev -0.912375

PM7_Electrophilicity_ev 8.387833984107411

OPENEYE_Name 2-aminoethyl-[2-[2-(3,4-dichlorophenyl)ethylamino]ethyl]ammonium

SMILES c1cc(c(cc1CCNCC[NH2+]CCN)Cl)Cl

Canonical_SMILES NCC[NH2+]CCNCCc1ccc(c(c1)Cl)Cl

InChI 1/C12H19Cl2N3/c13-11-2-1-10(9-12(11)14)3-5-16-7-8-17-6-4-15/h1-2,9,16-17H,3-8,15H2/p+1/fC12H20Cl2N3/h17H/q+1

InChI_3D 1S/C12H19Cl2N3/c13-11-2-1-10(9-12(11)14)3-5-16-7-8-17-6-4-15/h1-2,9,16-17H,3-8,15H2/p+1

AuxInfo 1/1/N:1,2,7,9,8,10,11,12,3,4,5,6,16,17,13,14,15/F:m/rA:37nCCCCCCCCCCCCNNN+ClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;;s9;;s11;s9;s8s11;s10s12;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4561,-6.0063,0;3.4576,-5.0063,0;3.4619,-2.0063,0;3.4605,-3.0063,0;3.4547,-7.0063,0;3.4634,-1.0063,0;3.459,-4.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;2.9561,-6.0055,0;3.9561,-6.007,0;3.9576,-5.007,0;2.9576,-5.0055,0;3.9619,-2.007,0;2.9619,-2.0055,0;2.9605,-3.0055,0;3.9605,-3.007,0;3.0213,-7.2556,0;3.8873,-7.2569,0;3.8968,-.7569,0;3.959,-4.007,0;2.959,-4.0055,0;

Duplicates CHEMBL107720_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107720_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107720_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107720_p7.sdf

Formula	C₁₂H₂₀Cl₂N₃
MW	277.22
InChIKey	QPPJXTHRTYRJPM-QSMGFGOMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	1.7388
PSA	54.66
MR	75.0315
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.24324
PM7_Total_Energy_ev	-2829.34441
PM7_Electronic_Energy_ev	-17744.14832
PM7_Dipole_Debye	27.9322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.474
PM7_LUMO_Energy_ev	-4.175
PM7_COSMO_Area_square_ang	325.12
PM7_COSMO_Volue_cubic_ang	339.1
PM7_Electron_Affinity_ev	4.175
PM7_Ionization_Energy_ev	11.474
PM7_Energy_Gap_ev	7.299
PM7_Global_Hardness_ev	3.6495
PM7_Global_Softness_ev	0.2740101383751199
PM7_Chemical_Potential_ev	-7.8245
PM7_Electronigativity_ev	7.8245
PM7_Back_Donation_Energy_ev	-0.912375
PM7_Electrophilicity_ev	8.387833984107411
OPENEYE_Name	2-aminoethyl-[2-[2-(3,4-dichlorophenyl)ethylamino]ethyl]ammonium
SMILES	c1cc(c(cc1CCNCC[NH2+]CCN)Cl)Cl
Canonical_SMILES	NCC[NH2+]CCNCCc1ccc(c(c1)Cl)Cl
InChI	1/C12H19Cl2N3/c13-11-2-1-10(9-12(11)14)3-5-16-7-8-17-6-4-15/h1-2,9,16-17H,3-8,15H2/p+1/fC12H20Cl2N3/h17H/q+1
InChI_3D	1S/C12H19Cl2N3/c13-11-2-1-10(9-12(11)14)3-5-16-7-8-17-6-4-15/h1-2,9,16-17H,3-8,15H2/p+1
AuxInfo	1/1/N:1,2,7,9,8,10,11,12,3,4,5,6,16,17,13,14,15/F:m/rA:37nCCCCCCCCCCCCNNN+ClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;;s9;;s11;s9;s8s11;s10s12;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4561,-6.0063,0;3.4576,-5.0063,0;3.4619,-2.0063,0;3.4605,-3.0063,0;3.4547,-7.0063,0;3.4634,-1.0063,0;3.459,-4.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;2.9561,-6.0055,0;3.9561,-6.007,0;3.9576,-5.007,0;2.9576,-5.0055,0;3.9619,-2.007,0;2.9619,-2.0055,0;2.9605,-3.0055,0;3.9605,-3.007,0;3.0213,-7.2556,0;3.8873,-7.2569,0;3.8968,-.7569,0;3.959,-4.007,0;2.959,-4.0055,0;
Duplicates	CHEMBL107720_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107720_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107720_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107720_p7.sdf