CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109026_p0 (9672)

Formula C₁₇H₂₇Cl₂N₃

MW 344.33

InChIKey IVZVBQGLCWFENV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 3.78

logP 3.3907

PSA 9.72

MR 99.987

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.05663

PM7_Total_Energy_ev -3544.27643

PM7_Electronic_Energy_ev -29241.76927

PM7_Dipole_Debye 4.10191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 353.68

PM7_COSMO_Volue_cubic_ang 448.5

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -4.5335

PM7_Electronigativity_ev 4.5335

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 2.5642697754210855

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

SMILES c1cc(c(cc1CN(C)CCN(C)CCN2CCCC2)Cl)Cl

Canonical_SMILES CN(Cc1ccc(c(c1)Cl)Cl)CCN(CCN1CCCC1)C

InChI 1/C17H27Cl2N3/c1-20(11-12-22-7-3-4-8-22)9-10-21(2)14-15-5-6-16(18)17(19)13-15/h5-6,13H,3-4,7-12,14H2,1-2H3

InChI_3D 1S/C17H27Cl2N3/c1-20(11-12-22-7-3-4-8-22)9-10-21(2)14-15-5-6-16(18)17(19)13-15/h5-6,13H,3-4,7-12,14H2,1-2H3

AuxInfo 1/0/N:12,11,7,8,1,2,9,10,17,16,15,14,3,13,4,5,6,21,22,20,19,18/E:(3,4)(7,8)/rA:49cCCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;;s16;s9s10s14;s11s13s16;s12s15s17;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;/rC:-4.7022,5.5334,0;-5.5697,5.0358,0;-3.8346,4.0308,0;-3.8347,5.036,0;-5.5696,4.0306,0;-4.7021,3.523,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1057,7.0386,0;1.3615,5.0439,0;-2.9694,5.5373,0;.4993,2.5426,0;.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;-6.4371,3.5331,0;-4.702,2.523,0;-4.7023,6.0334,0;-6.0023,5.2864,0;-3.4008,3.7821,0;.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;-1.6057,7.0394,0;-2.6057,7.0379,0;-2.1064,7.5386,0;1.1108,5.4766,0;1.6121,4.6113,0;1.7941,5.2946,0;-2.7188,5.1047,0;-3.2201,5.9699,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;-.0023,3.5418,0;-.988,5.9733,0;-1.4867,5.1066,0;-.1212,5.4747,0;-.6199,4.6079,0;

Duplicates CHEMBL109026_p0;CHEMBL1991090_m1_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109026_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109026_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109026_p0.sdf

Formula	C₁₇H₂₇Cl₂N₃
MW	344.33
InChIKey	IVZVBQGLCWFENV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	3.78
logP	3.3907
PSA	9.72
MR	99.987
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.05663
PM7_Total_Energy_ev	-3544.27643
PM7_Electronic_Energy_ev	-29241.76927
PM7_Dipole_Debye	4.10191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	353.68
PM7_COSMO_Volue_cubic_ang	448.5
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-4.5335
PM7_Electronigativity_ev	4.5335
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	2.5642697754210855
OPENEYE_Name	~{N}'-[(3,4-dichlorophenyl)methyl]-~{N},~{N}'-dimethyl-~{N}-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
SMILES	c1cc(c(cc1CN(C)CCN(C)CCN2CCCC2)Cl)Cl
Canonical_SMILES	CN(Cc1ccc(c(c1)Cl)Cl)CCN(CCN1CCCC1)C
InChI	1/C17H27Cl2N3/c1-20(11-12-22-7-3-4-8-22)9-10-21(2)14-15-5-6-16(18)17(19)13-15/h5-6,13H,3-4,7-12,14H2,1-2H3
InChI_3D	1S/C17H27Cl2N3/c1-20(11-12-22-7-3-4-8-22)9-10-21(2)14-15-5-6-16(18)17(19)13-15/h5-6,13H,3-4,7-12,14H2,1-2H3
AuxInfo	1/0/N:12,11,7,8,1,2,9,10,17,16,15,14,3,13,4,5,6,21,22,20,19,18/E:(3,4)(7,8)/rA:49cCCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;;s16;s9s10s14;s11s13s16;s12s15s17;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;/rC:-4.7022,5.5334,0;-5.5697,5.0358,0;-3.8346,4.0308,0;-3.8347,5.036,0;-5.5696,4.0306,0;-4.7021,3.523,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1057,7.0386,0;1.3615,5.0439,0;-2.9694,5.5373,0;.4993,2.5426,0;.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;-6.4371,3.5331,0;-4.702,2.523,0;-4.7023,6.0334,0;-6.0023,5.2864,0;-3.4008,3.7821,0;.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;-1.6057,7.0394,0;-2.6057,7.0379,0;-2.1064,7.5386,0;1.1108,5.4766,0;1.6121,4.6113,0;1.7941,5.2946,0;-2.7188,5.1047,0;-3.2201,5.9699,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;-.0023,3.5418,0;-.988,5.9733,0;-1.4867,5.1066,0;-.1212,5.4747,0;-.6199,4.6079,0;
Duplicates	CHEMBL109026_p0;CHEMBL1991090_m1_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109026_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109026_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109026_p0.sdf