CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196433_p7 (2539224)

Formula C₁₉H₁₉ClN₇

MW 380.86

InChIKey KLZWZBHKIYOMSJ-QXWMEYQCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.51

PSA 63.7

MR 113.452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 304.94267

PM7_Total_Energy_ev -4150.98396

PM7_Electronic_Energy_ev -33793.95707

PM7_Dipole_Debye 20.95099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.347

PM7_LUMO_Energy_ev -5.641

PM7_COSMO_Area_square_ang 377.83

PM7_COSMO_Volue_cubic_ang 432.58

PM7_Electron_Affinity_ev 5.641

PM7_Ionization_Energy_ev 11.347

PM7_Energy_Gap_ev 5.706

PM7_Global_Hardness_ev 2.853

PM7_Global_Softness_ev 0.3505082369435682

PM7_Chemical_Potential_ev -8.494

PM7_Electronigativity_ev 8.494

PM7_Back_Donation_Energy_ev -0.71325

PM7_Electrophilicity_ev 12.644240448650542

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

SMILES c1cc(cc2c1c(cc[nH+]2)N3CCN(CC3)c4cc(nc5n4ncn5)C)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH+]ccc2N1CCN(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/p+1/fC19H19ClN7/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCN+NNNNNNClHHHHHHHHHHHHHHHHHHH/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;s20;/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;2.614,2.0125,0;

Duplicates CHEMBL5196433_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196433_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196433_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196433_p7.sdf

Formula	C₁₉H₁₉ClN₇
MW	380.86
InChIKey	KLZWZBHKIYOMSJ-QXWMEYQCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.51
PSA	63.7
MR	113.452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	304.94267
PM7_Total_Energy_ev	-4150.98396
PM7_Electronic_Energy_ev	-33793.95707
PM7_Dipole_Debye	20.95099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.347
PM7_LUMO_Energy_ev	-5.641
PM7_COSMO_Area_square_ang	377.83
PM7_COSMO_Volue_cubic_ang	432.58
PM7_Electron_Affinity_ev	5.641
PM7_Ionization_Energy_ev	11.347
PM7_Energy_Gap_ev	5.706
PM7_Global_Hardness_ev	2.853
PM7_Global_Softness_ev	0.3505082369435682
PM7_Chemical_Potential_ev	-8.494
PM7_Electronigativity_ev	8.494
PM7_Back_Donation_Energy_ev	-0.71325
PM7_Electrophilicity_ev	12.644240448650542
OPENEYE_Name	7-chloro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinolin-1-ium
SMILES	c1cc(cc2c1c(cc[nH+]2)N3CCN(CC3)c4cc(nc5n4ncn5)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH+]ccc2N1CCN(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/p+1/fC19H19ClN7/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCN+NNNNNNClHHHHHHHHHHHHHHHHHHH/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;s20;/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;2.614,2.0125,0;
Duplicates	CHEMBL5196433_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196433_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196433_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196433_p7.sdf