CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197679_p0 (2540573)

Formula C₁₇H₁₆ClN₇

MW 353.81

InChIKey CMTXQMSMXIFWBX-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.3043

PSA 80.03

MR 98.9984

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.07358

PM7_Total_Energy_ev -3871.92014

PM7_Electronic_Energy_ev -29129.46207

PM7_Dipole_Debye 8.01541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 363.31

PM7_COSMO_Volue_cubic_ang 398.51

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 7.736

PM7_Global_Hardness_ev 3.868

PM7_Global_Softness_ev 0.25853154084798347

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -0.967

PM7_Electrophilicity_ev 3.1239731127197516

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

SMILES c1cc(cc2c1c(ccn2)NCCNc3cc(nc4n3ncn4)C)Cl

Canonical_SMILES Clc1ccc2c(c1)nccc2NCCNc1cc(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)/f/h20H

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)

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:41nCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL5197679_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197679_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197679_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197679_p0.sdf

Formula	C₁₇H₁₆ClN₇
MW	353.81
InChIKey	CMTXQMSMXIFWBX-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.3043
PSA	80.03
MR	98.9984
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.07358
PM7_Total_Energy_ev	-3871.92014
PM7_Electronic_Energy_ev	-29129.46207
PM7_Dipole_Debye	8.01541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	363.31
PM7_COSMO_Volue_cubic_ang	398.51
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	7.736
PM7_Global_Hardness_ev	3.868
PM7_Global_Softness_ev	0.25853154084798347
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-0.967
PM7_Electrophilicity_ev	3.1239731127197516
OPENEYE_Name	~{N}-(7-chloro-4-quinolyl)-~{N}'-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)ethane-1,2-diamine
SMILES	c1cc(cc2c1c(ccn2)NCCNc3cc(nc4n3ncn4)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)nccc2NCCNc1cc(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)/f/h20H
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)
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:41nCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL5197679_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197679_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197679_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197679_p0.sdf