CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197679_p7 (2540574)

Formula C₁₇H₁₇ClN₇

MW 354.82

InChIKey CMTXQMSMXIFWBX-TVHGXRKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.7234

PSA 81.28

MR 99.8931

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 281.62696

PM7_Total_Energy_ev -3879.1564

PM7_Electronic_Energy_ev -29876.46837

PM7_Dipole_Debye 18.54618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.673

PM7_LUMO_Energy_ev -5.237

PM7_COSMO_Area_square_ang 361.2

PM7_COSMO_Volue_cubic_ang 404.09

PM7_Electron_Affinity_ev 5.237

PM7_Ionization_Energy_ev 11.673

PM7_Energy_Gap_ev 6.436

PM7_Global_Hardness_ev 3.218

PM7_Global_Softness_ev 0.3107520198881293

PM7_Chemical_Potential_ev -8.455

PM7_Electronigativity_ev 8.455

PM7_Back_Donation_Energy_ev -0.8045

PM7_Electrophilicity_ev 11.107368707271597

OPENEYE_Name ~{N}-(7-chloroquinolin-1-ium-4-yl)-~{N}'-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)ethane-1,2-diamine

SMILES c1cc(cc2c1c(cc[nH+]2)NCCNc3cc(nc4n3ncn4)C)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH+]ccc2NCCNc1cc(C)nc2n1ncn2

InChI 1/C17H16ClN7/c1-11-8-16(25-17(24-11)22-10-23-25)21-7-6-20-14-4-5-19-15-9-12(18)2-3-13(14)15/h2-5,8-10,21H,6-7H2,1H3,(H,19,20)/p+1/fC17H17ClN7/h19-20H/q+1

InChI_3D 1S/C17H16ClN7/c1-11-8-16(25-17(24-11)22-10-23-25)21-7-6-20-14-4-5-19-15-9-12(18)2-3-13(14)15/h2-5,8-10,21H,6-7H2,1H3,(H,19,20)/p+1

AuxInfo 1/1/N:15,2,1,3,5,16,17,12,4,6,14,10,7,9,8,13,11,25,18,23,24,19,20,21,22/F:m/rA:42nCCCCCCCCCCCCCCCCCN+NNNNNNClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;s4s7;s3d7;s2d4;;;d12;s12;s14;;s16;s5d8;s6d11;d6;s11d14;s11s13s20;s9s16;s13s17;s10;s1;s2;s3;s4;s5;s6;s12;s15;s15;s15;s16;s16;s17;s17;s23;s24;s18;/rC:.8707,-.4993,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;7.5945,-5.0447,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;6.042,-5.5396,0;4.3116,-4.5228,0;5.1824,-4.0197,0;4.306,-5.5286,0;3.4379,-6.025,0;3.4615,-2.0101,0;4.3248,-2.5149,0;2.6125,1.5125,0;6.998,-5.8562,0;7.0071,-4.2268,0;5.1712,-6.0313,0;6.0476,-4.5325,0;2.5983,-1.5053,0;5.188,-3.0197,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;8.0945,-5.0475,0;3.8793,-4.2716,0;3.6861,-6.459,0;3.1897,-5.5909,0;3.0038,-6.2731,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.5772,-2.0833,0;4.0724,-2.9465,0;2.1639,-1.7529,0;5.6224,-2.7722,0;2.614,2.0125,0;

Duplicates CHEMBL5197679_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197679_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197679_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197679_p7.sdf

Formula	C₁₇H₁₇ClN₇
MW	354.82
InChIKey	CMTXQMSMXIFWBX-TVHGXRKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.7234
PSA	81.28
MR	99.8931
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	281.62696
PM7_Total_Energy_ev	-3879.1564
PM7_Electronic_Energy_ev	-29876.46837
PM7_Dipole_Debye	18.54618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.673
PM7_LUMO_Energy_ev	-5.237
PM7_COSMO_Area_square_ang	361.2
PM7_COSMO_Volue_cubic_ang	404.09
PM7_Electron_Affinity_ev	5.237
PM7_Ionization_Energy_ev	11.673
PM7_Energy_Gap_ev	6.436
PM7_Global_Hardness_ev	3.218
PM7_Global_Softness_ev	0.3107520198881293
PM7_Chemical_Potential_ev	-8.455
PM7_Electronigativity_ev	8.455
PM7_Back_Donation_Energy_ev	-0.8045
PM7_Electrophilicity_ev	11.107368707271597
OPENEYE_Name	~{N}-(7-chloroquinolin-1-ium-4-yl)-~{N}'-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)ethane-1,2-diamine
SMILES	c1cc(cc2c1c(cc[nH+]2)NCCNc3cc(nc4n3ncn4)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH+]ccc2NCCNc1cc(C)nc2n1ncn2
InChI	1/C17H16ClN7/c1-11-8-16(25-17(24-11)22-10-23-25)21-7-6-20-14-4-5-19-15-9-12(18)2-3-13(14)15/h2-5,8-10,21H,6-7H2,1H3,(H,19,20)/p+1/fC17H17ClN7/h19-20H/q+1
InChI_3D	1S/C17H16ClN7/c1-11-8-16(25-17(24-11)22-10-23-25)21-7-6-20-14-4-5-19-15-9-12(18)2-3-13(14)15/h2-5,8-10,21H,6-7H2,1H3,(H,19,20)/p+1
AuxInfo	1/1/N:15,2,1,3,5,16,17,12,4,6,14,10,7,9,8,13,11,25,18,23,24,19,20,21,22/F:m/rA:42nCCCCCCCCCCCCCCCCCN+NNNNNNClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;s4s7;s3d7;s2d4;;;d12;s12;s14;;s16;s5d8;s6d11;d6;s11d14;s11s13s20;s9s16;s13s17;s10;s1;s2;s3;s4;s5;s6;s12;s15;s15;s15;s16;s16;s17;s17;s23;s24;s18;/rC:.8707,-.4993,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;7.5945,-5.0447,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;6.042,-5.5396,0;4.3116,-4.5228,0;5.1824,-4.0197,0;4.306,-5.5286,0;3.4379,-6.025,0;3.4615,-2.0101,0;4.3248,-2.5149,0;2.6125,1.5125,0;6.998,-5.8562,0;7.0071,-4.2268,0;5.1712,-6.0313,0;6.0476,-4.5325,0;2.5983,-1.5053,0;5.188,-3.0197,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;8.0945,-5.0475,0;3.8793,-4.2716,0;3.6861,-6.459,0;3.1897,-5.5909,0;3.0038,-6.2731,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.5772,-2.0833,0;4.0724,-2.9465,0;2.1639,-1.7529,0;5.6224,-2.7722,0;2.614,2.0125,0;
Duplicates	CHEMBL5197679_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197679_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197679_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197679_p7.sdf