CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107485_p0 (7991)

Formula C₁₆H₂₅Cl₂N₃

MW 330.3

InChIKey PEISBNCVNNOSAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.5306

PSA 27.3

MR 94.9914

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.9219

PM7_Total_Energy_ev -3394.76701

PM7_Electronic_Energy_ev -23552.06891

PM7_Dipole_Debye 3.37518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 382.1

PM7_COSMO_Volue_cubic_ang 409.24

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -4.7225

PM7_Electronigativity_ev 4.7225

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 2.7088553686384063

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

SMILES c1cc(c(cc1CCNCCNCCN2CCCC2)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)CCNCCNCCN1CCCC1

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

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

AuxInfo 1/0/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)/rA:46nCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.9748,9.5386,0;-2.9807,10.5386,0;-1.2397,9.5438,0;-2.1087,9.0386,0;-2.1117,11.0438,0;-1.2368,10.549,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1072,8.0386,0;.4993,2.5426,0;-2.1057,7.0386,0;.4977,3.5426,0;-1.2374,5.5399,0;-.3706,5.0413,0;.5008,1.5426,0;-2.1042,6.0386,0;.4962,4.5426,0;-2.1176,12.0438,0;-.3722,11.0515,0;-3.4071,9.2873,0;-3.4148,10.7867,0;-.8067,9.2938,0;.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;-1.6072,8.0394,0;-2.6072,8.0379,0;.9993,2.5434,0;-.0007,2.5418,0;-1.6057,7.0394,0;-2.6057,7.0379,0;-.0023,3.5418,0;.9977,3.5434,0;-1.4867,5.1066,0;-.988,5.9733,0;-.1212,5.4747,0;-.6199,4.6079,0;-2.5368,5.788,0;.9288,4.7933,0;

Duplicates CHEMBL107485_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107485_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107485_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107485_p0.sdf

Formula	C₁₆H₂₅Cl₂N₃
MW	330.3
InChIKey	PEISBNCVNNOSAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.5306
PSA	27.3
MR	94.9914
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.9219
PM7_Total_Energy_ev	-3394.76701
PM7_Electronic_Energy_ev	-23552.06891
PM7_Dipole_Debye	3.37518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	382.1
PM7_COSMO_Volue_cubic_ang	409.24
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-4.7225
PM7_Electronigativity_ev	4.7225
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	2.7088553686384063
OPENEYE_Name	~{N}-[2-(3,4-dichlorophenyl)ethyl]-~{N}'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
SMILES	c1cc(c(cc1CCNCCNCCN2CCCC2)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)CCNCCNCCN1CCCC1
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
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
AuxInfo	1/0/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)/rA:46nCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.9748,9.5386,0;-2.9807,10.5386,0;-1.2397,9.5438,0;-2.1087,9.0386,0;-2.1117,11.0438,0;-1.2368,10.549,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1072,8.0386,0;.4993,2.5426,0;-2.1057,7.0386,0;.4977,3.5426,0;-1.2374,5.5399,0;-.3706,5.0413,0;.5008,1.5426,0;-2.1042,6.0386,0;.4962,4.5426,0;-2.1176,12.0438,0;-.3722,11.0515,0;-3.4071,9.2873,0;-3.4148,10.7867,0;-.8067,9.2938,0;.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;-1.6072,8.0394,0;-2.6072,8.0379,0;.9993,2.5434,0;-.0007,2.5418,0;-1.6057,7.0394,0;-2.6057,7.0379,0;-.0023,3.5418,0;.9977,3.5434,0;-1.4867,5.1066,0;-.988,5.9733,0;-.1212,5.4747,0;-.6199,4.6079,0;-2.5368,5.788,0;.9288,4.7933,0;
Duplicates	CHEMBL107485_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107485_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107485_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107485_p0.sdf