CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107717_p0 (8254)

Formula C₂₁H₃₅Cl₂N₃

MW 400.43

InChIKey QHHNUNAHAIOEMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 4.6035

PSA 9.72

MR 119.215

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.59062

PM7_Total_Energy_ev -4144.03084

PM7_Electronic_Energy_ev -38662.4734

PM7_Dipole_Debye 4.57353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 402.95

PM7_COSMO_Volue_cubic_ang 539.52

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.433

PM7_Electronigativity_ev 4.433

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.4195381679389314

OPENEYE_Name ~{N}'-[2-(3,4-dichlorophenyl)ethyl]-~{N},~{N}'-dimethyl-~{N}-(4-pyrrolidin-1-ylbutyl)propane-1,3-diamine

SMILES c1cc(c(cc1CCN(C)CCCN(C)CCCCN2CCCC2)Cl)Cl

Canonical_SMILES CN(CCCCN1CCCC1)CCCN(CCc1ccc(c(c1)Cl)Cl)C

InChI 1/C21H35Cl2N3/c1-24(11-3-4-14-26-15-5-6-16-26)12-7-13-25(2)17-10-19-8-9-20(22)21(23)18-19/h8-9,18H,3-7,10-17H2,1-2H3

InChI_3D 1S/C21H35Cl2N3/c1-24(11-3-4-14-26-15-5-6-16-26)12-7-13-25(2)17-10-19-8-9-20(22)21(23)18-19/h8-9,18H,3-7,10-17H2,1-2H3

AuxInfo 1/0/N:12,11,15,14,7,8,16,1,2,13,19,21,20,17,9,10,18,3,4,5,6,25,26,24,23,22/E:(5,6)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;;s14;s13;s15;s16;s16;s9s10s17;s11s18s20;s12s19s21;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:4.8142,12.0505,0;4.817,13.0505,0;3.079,12.0504,0;3.9496,11.5479,0;3.9464,13.553,0;3.073,13.0555,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.821,8.0492,0;-.3736,7.0413,0;3.9511,10.5479,0;.4977,3.5426,0;.4962,4.5426,0;2.2237,7.5452,0;.4993,2.5426,0;3.9527,9.5479,0;.4947,5.5426,0;3.0889,8.0466,0;1.3584,7.0439,0;.5008,1.5426,0;3.9542,8.5479,0;.4932,6.5426,0;3.9493,14.553,0;2.207,13.5555,0;5.2472,11.8005,0;5.2503,13.2999,0;2.6468,11.7991,0;.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;4.5716,7.6158,0;5.0703,8.4826,0;5.2544,7.7999,0;-.1243,7.4747,0;-.623,6.6079,0;-.807,7.2906,0;3.4511,10.5471,0;4.4511,10.5487,0;.9977,3.5434,0;-.0023,3.5418,0;.9962,4.5434,0;-.0038,4.5418,0;1.973,7.9779,0;2.4743,7.1126,0;.9993,2.5434,0;-.0007,2.5418,0;3.4527,9.5471,0;4.4527,9.5487,0;.9947,5.5434,0;-.0053,5.5418,0;3.3396,7.6139,0;2.8383,8.4792,0;1.1078,7.4765,0;1.6091,6.6113,0;

Duplicates CHEMBL107717_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107717_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107717_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107717_p0.sdf

Formula	C₂₁H₃₅Cl₂N₃
MW	400.43
InChIKey	QHHNUNAHAIOEMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	4.6035
PSA	9.72
MR	119.215
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.59062
PM7_Total_Energy_ev	-4144.03084
PM7_Electronic_Energy_ev	-38662.4734
PM7_Dipole_Debye	4.57353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	402.95
PM7_COSMO_Volue_cubic_ang	539.52
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.433
PM7_Electronigativity_ev	4.433
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.4195381679389314
OPENEYE_Name	~{N}'-[2-(3,4-dichlorophenyl)ethyl]-~{N},~{N}'-dimethyl-~{N}-(4-pyrrolidin-1-ylbutyl)propane-1,3-diamine
SMILES	c1cc(c(cc1CCN(C)CCCN(C)CCCCN2CCCC2)Cl)Cl
Canonical_SMILES	CN(CCCCN1CCCC1)CCCN(CCc1ccc(c(c1)Cl)Cl)C
InChI	1/C21H35Cl2N3/c1-24(11-3-4-14-26-15-5-6-16-26)12-7-13-25(2)17-10-19-8-9-20(22)21(23)18-19/h8-9,18H,3-7,10-17H2,1-2H3
InChI_3D	1S/C21H35Cl2N3/c1-24(11-3-4-14-26-15-5-6-16-26)12-7-13-25(2)17-10-19-8-9-20(22)21(23)18-19/h8-9,18H,3-7,10-17H2,1-2H3
AuxInfo	1/0/N:12,11,15,14,7,8,16,1,2,13,19,21,20,17,9,10,18,3,4,5,6,25,26,24,23,22/E:(5,6)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;;s14;s13;s15;s16;s16;s9s10s17;s11s18s20;s12s19s21;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:4.8142,12.0505,0;4.817,13.0505,0;3.079,12.0504,0;3.9496,11.5479,0;3.9464,13.553,0;3.073,13.0555,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.821,8.0492,0;-.3736,7.0413,0;3.9511,10.5479,0;.4977,3.5426,0;.4962,4.5426,0;2.2237,7.5452,0;.4993,2.5426,0;3.9527,9.5479,0;.4947,5.5426,0;3.0889,8.0466,0;1.3584,7.0439,0;.5008,1.5426,0;3.9542,8.5479,0;.4932,6.5426,0;3.9493,14.553,0;2.207,13.5555,0;5.2472,11.8005,0;5.2503,13.2999,0;2.6468,11.7991,0;.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;4.5716,7.6158,0;5.0703,8.4826,0;5.2544,7.7999,0;-.1243,7.4747,0;-.623,6.6079,0;-.807,7.2906,0;3.4511,10.5471,0;4.4511,10.5487,0;.9977,3.5434,0;-.0023,3.5418,0;.9962,4.5434,0;-.0038,4.5418,0;1.973,7.9779,0;2.4743,7.1126,0;.9993,2.5434,0;-.0007,2.5418,0;3.4527,9.5471,0;4.4527,9.5487,0;.9947,5.5434,0;-.0053,5.5418,0;3.3396,7.6139,0;2.8383,8.4792,0;1.1078,7.4765,0;1.6091,6.6113,0;
Duplicates	CHEMBL107717_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107717_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107717_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107717_p0.sdf