CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196433_p0 (2539223)

Formula C₁₉H₁₈ClN₇

MW 379.85

InChIKey KLZWZBHKIYOMSJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.0909

PSA 62.45

MR 112.557

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.72546

PM7_Total_Energy_ev -4143.9627

PM7_Electronic_Energy_ev -33388.55527

PM7_Dipole_Debye 4.69446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -1.363

PM7_COSMO_Area_square_ang 375.83

PM7_COSMO_Volue_cubic_ang 429.14

PM7_Electron_Affinity_ev 1.363

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -5.2005

PM7_Electronigativity_ev 5.2005

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 3.5238045928338764

OPENEYE_Name 7-chloro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline

SMILES c1cc(cc2c1c(ccn2)N3CCN(CC3)c4cc(nc5n4ncn5)C)Cl

Canonical_SMILES Clc1ccc2c(c1)nccc2N1CCN(CC1)c1cc(C)nc2n1ncn2

InChI 1/C19H18ClN7/c1-13-10-18(27-19(24-13)22-12-23-27)26-8-6-25(7-9-26)17-4-5-21-16-11-14(20)2-3-15(16)17/h2-5,10-12H,6-9H2,1H3

InChI_3D 1S/C19H18ClN7/c1-13-10-18(27-19(24-13)22-12-23-27)26-8-6-25(7-9-26)17-4-5-21-16-11-14(20)2-3-15(16)17/h2-5,10-12H,6-9H2,1H3

AuxInfo 1/0/N:19,2,1,3,5,15,16,17,18,12,4,6,14,10,7,8,9,13,11,27,20,21,22,23,25,26,24/E:(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;s4s7;s3d7;s2d4;;;d12;s12;;;s15;s16;s14;s5d8;s6d11;d6;s11d14;s11s13s22;s9s15s16;s13s17s18;s10;s1;s2;s3;s4;s5;s6;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:.8707,-.4993,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;.154,-6.2634,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;1.7009,-6.7756,0;3.4425,-5.7782,0;2.5774,-5.2654,0;3.4369,-6.7839,0;3.4588,-2.7577,0;1.724,-2.748,0;3.4531,-3.7628,0;1.7184,-3.7531,0;4.2994,-7.29,0;2.6125,1.5125,0;.7414,-7.0815,0;.7505,-5.4521,0;2.5661,-7.277,0;1.7065,-5.7685,0;2.5941,-2.2553,0;2.5829,-4.2654,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;-.346,-6.2606,0;3.8776,-5.5318,0;3.6315,-2.2885,0;3.9507,-2.8468,0;1.231,-2.8317,0;1.5565,-2.2769,0;3.9459,-3.6778,0;3.6233,-4.2329,0;1.5429,-4.2213,0;1.2266,-3.6626,0;4.0464,-7.7212,0;4.5524,-6.8587,0;4.7307,-7.543,0;

Duplicates CHEMBL5196433_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196433_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196433_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196433_p0.sdf

Formula	C₁₉H₁₈ClN₇
MW	379.85
InChIKey	KLZWZBHKIYOMSJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.0909
PSA	62.45
MR	112.557
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.72546
PM7_Total_Energy_ev	-4143.9627
PM7_Electronic_Energy_ev	-33388.55527
PM7_Dipole_Debye	4.69446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-1.363
PM7_COSMO_Area_square_ang	375.83
PM7_COSMO_Volue_cubic_ang	429.14
PM7_Electron_Affinity_ev	1.363
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-5.2005
PM7_Electronigativity_ev	5.2005
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	3.5238045928338764
OPENEYE_Name	7-chloro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline
SMILES	c1cc(cc2c1c(ccn2)N3CCN(CC3)c4cc(nc5n4ncn5)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)nccc2N1CCN(CC1)c1cc(C)nc2n1ncn2
InChI	1/C19H18ClN7/c1-13-10-18(27-19(24-13)22-12-23-27)26-8-6-25(7-9-26)17-4-5-21-16-11-14(20)2-3-15(16)17/h2-5,10-12H,6-9H2,1H3
InChI_3D	1S/C19H18ClN7/c1-13-10-18(27-19(24-13)22-12-23-27)26-8-6-25(7-9-26)17-4-5-21-16-11-14(20)2-3-15(16)17/h2-5,10-12H,6-9H2,1H3
AuxInfo	1/0/N:19,2,1,3,5,15,16,17,18,12,4,6,14,10,7,8,9,13,11,27,20,21,22,23,25,26,24/E:(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;s4s7;s3d7;s2d4;;;d12;s12;;;s15;s16;s14;s5d8;s6d11;d6;s11d14;s11s13s22;s9s15s16;s13s17s18;s10;s1;s2;s3;s4;s5;s6;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:.8707,-.4993,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;.154,-6.2634,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;1.7009,-6.7756,0;3.4425,-5.7782,0;2.5774,-5.2654,0;3.4369,-6.7839,0;3.4588,-2.7577,0;1.724,-2.748,0;3.4531,-3.7628,0;1.7184,-3.7531,0;4.2994,-7.29,0;2.6125,1.5125,0;.7414,-7.0815,0;.7505,-5.4521,0;2.5661,-7.277,0;1.7065,-5.7685,0;2.5941,-2.2553,0;2.5829,-4.2654,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;-.346,-6.2606,0;3.8776,-5.5318,0;3.6315,-2.2885,0;3.9507,-2.8468,0;1.231,-2.8317,0;1.5565,-2.2769,0;3.9459,-3.6778,0;3.6233,-4.2329,0;1.5429,-4.2213,0;1.2266,-3.6626,0;4.0464,-7.7212,0;4.5524,-6.8587,0;4.7307,-7.543,0;
Duplicates	CHEMBL5196433_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196433_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196433_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196433_p0.sdf