CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107485_p7 (7992)

Formula C₁₆H₂₆Cl₂N₃

MW 331.31

InChIKey PEISBNCVNNOSAK-HUDFHWRJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 2.1135

PSA 31.88

MR 96.2491

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.67193

PM7_Total_Energy_ev -3401.76752

PM7_Electronic_Energy_ev -23900.32184

PM7_Dipole_Debye 20.78775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.436

PM7_LUMO_Energy_ev -3.982

PM7_COSMO_Area_square_ang 385

PM7_COSMO_Volue_cubic_ang 412.39

PM7_Electron_Affinity_ev 3.982

PM7_Ionization_Energy_ev 11.436

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -7.709

PM7_Electronigativity_ev 7.709

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 7.972723504158841

OPENEYE_Name 2-[2-(3,4-dichlorophenyl)ethylamino]ethyl-(2-pyrrolidin-1-ylethyl)ammonium

SMILES c1cc(c(cc1CCNCC[NH2+]CCN2CCCC2)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)CCNCC[NH2+]CCN1CCCC1

InChI 1/C16H25Cl2N3/c17-15-4-3-14(13-16(15)18)5-6-19-7-8-20-9-12-21-10-1-2-11-21/h3-4,13,19-20H,1-2,5-12H2/p+1/fC16H26Cl2N3/h20H/q+1

InChI_3D 1S/C16H25Cl2N3/c17-15-4-3-14(13-16(15)18)5-6-19-7-8-20-9-12-21-10-1-2-11-21/h3-4,13,19-20H,1-2,5-12H2/p+1

AuxInfo 1/1/N:7,8,1,2,11,13,15,16,14,9,10,12,3,4,5,6,20,21,18,19,17/E:(1,2)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCNNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s4;;s11;s12;;s15;s9s10s12;s13s15;s14s16;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s19;/rC:3.0873,10.0466,0;3.9504,10.5517,0;3.9594,8.5466,0;3.0874,9.0466,0;4.8225,10.0517,0;4.8314,9.0466,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2221,8.5452,0;.4993,2.5426,0;1.3569,8.0439,0;.4977,3.5426,0;.4932,6.5426,0;.4947,5.5426,0;.5008,1.5426,0;.4916,7.5426,0;.4962,4.5426,0;5.6855,10.5568,0;5.6989,8.5492,0;2.6536,10.2953,0;3.9482,11.0517,0;3.9594,8.0466,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.4728,8.1126,0;1.9715,8.9779,0;.9993,2.5434,0;-.0007,2.5418,0;1.6076,7.6113,0;1.1062,8.4765,0;-.0023,3.5418,0;.9977,3.5434,0;-.0068,6.5418,0;.9932,6.5434,0;.9947,5.5434,0;-.0053,5.5418,0;.0582,7.7919,0;-.0038,4.5418,0;.9962,4.5434,0;

Duplicates CHEMBL107485_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107485_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107485_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107485_p7.sdf

Formula	C₁₆H₂₆Cl₂N₃
MW	331.31
InChIKey	PEISBNCVNNOSAK-HUDFHWRJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	2.1135
PSA	31.88
MR	96.2491
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.67193
PM7_Total_Energy_ev	-3401.76752
PM7_Electronic_Energy_ev	-23900.32184
PM7_Dipole_Debye	20.78775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.436
PM7_LUMO_Energy_ev	-3.982
PM7_COSMO_Area_square_ang	385
PM7_COSMO_Volue_cubic_ang	412.39
PM7_Electron_Affinity_ev	3.982
PM7_Ionization_Energy_ev	11.436
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-7.709
PM7_Electronigativity_ev	7.709
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	7.972723504158841
OPENEYE_Name	2-[2-(3,4-dichlorophenyl)ethylamino]ethyl-(2-pyrrolidin-1-ylethyl)ammonium
SMILES	c1cc(c(cc1CCNCC[NH2+]CCN2CCCC2)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)CCNCC[NH2+]CCN1CCCC1
InChI	1/C16H25Cl2N3/c17-15-4-3-14(13-16(15)18)5-6-19-7-8-20-9-12-21-10-1-2-11-21/h3-4,13,19-20H,1-2,5-12H2/p+1/fC16H26Cl2N3/h20H/q+1
InChI_3D	1S/C16H25Cl2N3/c17-15-4-3-14(13-16(15)18)5-6-19-7-8-20-9-12-21-10-1-2-11-21/h3-4,13,19-20H,1-2,5-12H2/p+1
AuxInfo	1/1/N:7,8,1,2,11,13,15,16,14,9,10,12,3,4,5,6,20,21,18,19,17/E:(1,2)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCNNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s4;;s11;s12;;s15;s9s10s12;s13s15;s14s16;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s19;/rC:3.0873,10.0466,0;3.9504,10.5517,0;3.9594,8.5466,0;3.0874,9.0466,0;4.8225,10.0517,0;4.8314,9.0466,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2221,8.5452,0;.4993,2.5426,0;1.3569,8.0439,0;.4977,3.5426,0;.4932,6.5426,0;.4947,5.5426,0;.5008,1.5426,0;.4916,7.5426,0;.4962,4.5426,0;5.6855,10.5568,0;5.6989,8.5492,0;2.6536,10.2953,0;3.9482,11.0517,0;3.9594,8.0466,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.4728,8.1126,0;1.9715,8.9779,0;.9993,2.5434,0;-.0007,2.5418,0;1.6076,7.6113,0;1.1062,8.4765,0;-.0023,3.5418,0;.9977,3.5434,0;-.0068,6.5418,0;.9932,6.5434,0;.9947,5.5434,0;-.0053,5.5418,0;.0582,7.7919,0;-.0038,4.5418,0;.9962,4.5434,0;
Duplicates	CHEMBL107485_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107485_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107485_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107485_p7.sdf