CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107720_p0 (8257)

Formula C₁₂H₁₉Cl₂N₃

MW 276.21

InChIKey QPPJXTHRTYRJPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 3.1559

PSA 50.08

MR 73.7738

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.82106

PM7_Total_Energy_ev -2822.588

PM7_Electronic_Energy_ev -17448.46833

PM7_Dipole_Debye 3.40072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 321.51

PM7_COSMO_Volue_cubic_ang 336.1

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 2.8697281142857145

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

SMILES c1cc(c(cc1CCNCCNCCN)Cl)Cl

Canonical_SMILES NCCNCCNCCc1ccc(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

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

AuxInfo 1/0/N:1,2,7,9,8,10,11,12,3,4,5,6,16,17,13,14,15/rA:36nCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHH/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;/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;7.7942,-.5125,0;6.9289,-.0113,0;4.3301,-.5075,0;5.1969,-.0088,0;8.6595,-1.0138,0;3.4634,-1.0063,0;6.0636,.49,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;8.0449,-.0799,0;7.5436,-.9452,0;6.6783,-.4439,0;7.1796,.4214,0;4.5795,-.9409,0;4.0808,-.0741,0;4.9475,.4246,0;5.4463,-.4422,0;9.0929,-.7644,0;8.6588,-1.5138,0;3.4627,-1.5063,0;6.0644,.99,0;

Duplicates CHEMBL107720_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107720_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107720_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107720_p0.sdf

Formula	C₁₂H₁₉Cl₂N₃
MW	276.21
InChIKey	QPPJXTHRTYRJPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	3.1559
PSA	50.08
MR	73.7738
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.82106
PM7_Total_Energy_ev	-2822.588
PM7_Electronic_Energy_ev	-17448.46833
PM7_Dipole_Debye	3.40072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	321.51
PM7_COSMO_Volue_cubic_ang	336.1
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	2.8697281142857145
OPENEYE_Name	~{N}'-[2-[2-(3,4-dichlorophenyl)ethylamino]ethyl]ethane-1,2-diamine
SMILES	c1cc(c(cc1CCNCCNCCN)Cl)Cl
Canonical_SMILES	NCCNCCNCCc1ccc(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
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
AuxInfo	1/0/N:1,2,7,9,8,10,11,12,3,4,5,6,16,17,13,14,15/rA:36nCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHH/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;/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;7.7942,-.5125,0;6.9289,-.0113,0;4.3301,-.5075,0;5.1969,-.0088,0;8.6595,-1.0138,0;3.4634,-1.0063,0;6.0636,.49,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;8.0449,-.0799,0;7.5436,-.9452,0;6.6783,-.4439,0;7.1796,.4214,0;4.5795,-.9409,0;4.0808,-.0741,0;4.9475,.4246,0;5.4463,-.4422,0;9.0929,-.7644,0;8.6588,-1.5138,0;3.4627,-1.5063,0;6.0644,.99,0;
Duplicates	CHEMBL107720_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107720_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107720_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107720_p0.sdf