CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192431_p7_t0 (2534810)

Formula C₁₉H₁₇N₆O

MW 345.38

InChIKey HXHDSURIFZXTPT-PPTQOMBRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

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 2.71

logP 3.4117

PSA 91.39

MR 99.4786

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 246.21616

PM7_Total_Energy_ev -3967.37349

PM7_Electronic_Energy_ev -29629.27015

PM7_Dipole_Debye 3.49287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.218

PM7_LUMO_Energy_ev -4.026

PM7_COSMO_Area_square_ang 368.4

PM7_COSMO_Volue_cubic_ang 403.72

PM7_Electron_Affinity_ev 4.026

PM7_Ionization_Energy_ev 12.218

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -8.122

PM7_Electronigativity_ev 8.122

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 8.05259814453125

OPENEYE_Name ~{N}-(1-methyl-5-phenyl-imidazol-3-ium-2-yl)-5-(2-pyridyl)-1~{H}-pyrazole-3-carboxamide

SMILES c1ccc(cc1)c2c[nH+]c(n2C)NC(=O)c3cc([nH]n3)c4ccccn4

Canonical_SMILES O=C(c1n[nH]c(c1)c1ccccn1)Nc1[nH]cc(n1C)c1ccccc1

InChI 1/C19H16N6O/c1-25-17(13-7-3-2-4-8-13)12-21-19(25)22-18(26)16-11-15(23-24-16)14-9-5-6-10-20-14/h2-12H,1H3,(H,23,24)(H,21,22,26)/p+1/fC19H17N6O/h21-23H/q+1

InChI_3D 1S/C19H17N6O/c1-25-17(13-7-3-2-4-8-13)12-21-19(25)22-18(26)16-11-15(23-24-16)14-9-5-6-10-20-14/h2-12,21H,1H3,(H,22,26)(H,23,24)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,10,9,11,12,13,14,16,15,18,17,20,21,25,23,22,24,26/E:(3,4)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNN+NNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;;d6s7;d8;d9s13;d11s12;s9;;s16;;d10s13;s11d17;d16;s14s22;s15s17s19;s17s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s23;s25;s21;/rC:10.1006,4.7354,0;9.2392,5.2434,0;10.0972,3.7354,0;;-.8675,.4975,0;8.3655,4.7463,0;9.2236,3.2383,0;.8675,.4975,0;2.6482,1.589,0;-.8675,1.5027,0;7.3764,2.2524,0;8.3533,3.7412,0;.8675,1.5027,0;1.735,2.0001,0;7.4841,3.2466,0;3.3184,2.3311,0;5.898,2.9192,0;4.3125,2.222,0;6.3736,4.6416,0;0,2.0104,0;6.3957,2.05,0;2.8248,3.2012,0;1.8414,2.996,0;6.5742,3.662,0;4.9039,3.0283,0;4.715,1.3066,0;10.5352,4.9827,0;9.2431,5.7434,0;10.529,3.4833,0;0,-.5,0;-1.3001,.2469,0;7.9349,5.0002,0;9.2219,2.7383,0;1.3001,.2469,0;2.7508,1.0996,0;-1.3012,1.7514,0;7.7464,1.9162,0;6.8634,4.742,0;5.8837,4.5413,0;6.2732,5.1315,0;1.4708,3.3316,0;4.7027,3.486,0;6.1901,1.5942,0;

Duplicates CHEMBL5192431_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192431_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192431_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192431_p7_t0.sdf

Formula	C₁₉H₁₇N₆O
MW	345.38
InChIKey	HXHDSURIFZXTPT-PPTQOMBRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
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	2.71
logP	3.4117
PSA	91.39
MR	99.4786
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	246.21616
PM7_Total_Energy_ev	-3967.37349
PM7_Electronic_Energy_ev	-29629.27015
PM7_Dipole_Debye	3.49287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.218
PM7_LUMO_Energy_ev	-4.026
PM7_COSMO_Area_square_ang	368.4
PM7_COSMO_Volue_cubic_ang	403.72
PM7_Electron_Affinity_ev	4.026
PM7_Ionization_Energy_ev	12.218
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-8.122
PM7_Electronigativity_ev	8.122
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	8.05259814453125
OPENEYE_Name	~{N}-(1-methyl-5-phenyl-imidazol-3-ium-2-yl)-5-(2-pyridyl)-1~{H}-pyrazole-3-carboxamide
SMILES	c1ccc(cc1)c2c[nH+]c(n2C)NC(=O)c3cc([nH]n3)c4ccccn4
Canonical_SMILES	O=C(c1n[nH]c(c1)c1ccccn1)Nc1[nH]cc(n1C)c1ccccc1
InChI	1/C19H16N6O/c1-25-17(13-7-3-2-4-8-13)12-21-19(25)22-18(26)16-11-15(23-24-16)14-9-5-6-10-20-14/h2-12H,1H3,(H,23,24)(H,21,22,26)/p+1/fC19H17N6O/h21-23H/q+1
InChI_3D	1S/C19H17N6O/c1-25-17(13-7-3-2-4-8-13)12-21-19(25)22-18(26)16-11-15(23-24-16)14-9-5-6-10-20-14/h2-12,21H,1H3,(H,22,26)(H,23,24)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,10,9,11,12,13,14,16,15,18,17,20,21,25,23,22,24,26/E:(3,4)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNN+NNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;;d6s7;d8;d9s13;d11s12;s9;;s16;;d10s13;s11d17;d16;s14s22;s15s17s19;s17s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s23;s25;s21;/rC:10.1006,4.7354,0;9.2392,5.2434,0;10.0972,3.7354,0;;-.8675,.4975,0;8.3655,4.7463,0;9.2236,3.2383,0;.8675,.4975,0;2.6482,1.589,0;-.8675,1.5027,0;7.3764,2.2524,0;8.3533,3.7412,0;.8675,1.5027,0;1.735,2.0001,0;7.4841,3.2466,0;3.3184,2.3311,0;5.898,2.9192,0;4.3125,2.222,0;6.3736,4.6416,0;0,2.0104,0;6.3957,2.05,0;2.8248,3.2012,0;1.8414,2.996,0;6.5742,3.662,0;4.9039,3.0283,0;4.715,1.3066,0;10.5352,4.9827,0;9.2431,5.7434,0;10.529,3.4833,0;0,-.5,0;-1.3001,.2469,0;7.9349,5.0002,0;9.2219,2.7383,0;1.3001,.2469,0;2.7508,1.0996,0;-1.3012,1.7514,0;7.7464,1.9162,0;6.8634,4.742,0;5.8837,4.5413,0;6.2732,5.1315,0;1.4708,3.3316,0;4.7027,3.486,0;6.1901,1.5942,0;
Duplicates	CHEMBL5192431_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192431_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192431_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192431_p7_t0.sdf