CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192431_p0_t1 (2534809)

Formula C₁₉H₁₇N₆O

MW 345.38

InChIKey HXHDSURIFZXTPT-VVOWVUMYNA-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 3.39

logP 3.4117

PSA 91.39

MR 99.4786

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 251.55455

PM7_Total_Energy_ev -3967.14146

PM7_Electronic_Energy_ev -29769.80509

PM7_Dipole_Debye 7.01071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.917

PM7_LUMO_Energy_ev -4.376

PM7_COSMO_Area_square_ang 367.35

PM7_COSMO_Volue_cubic_ang 398.98

PM7_Electron_Affinity_ev 4.376

PM7_Ionization_Energy_ev 11.917

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -8.1465

PM7_Electronigativity_ev 8.1465

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 8.800618253547276

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

SMILES c1ccc(cc1)c2c[nH+]c(n2C)NC(=O)c3cc(n[nH]3)c4ccccn4

Canonical_SMILES O=C(c1[nH]nc(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/h21-22,24H/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:19,1,2,3,4,5,6,7,8,10,9,11,12,13,14,16,15,18,17,20,24,25,21,22,23,26/E:(3,4)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;;d6s7;d8;s9s13;d11s12;d9;;s16;;d10s13;d14;s16s21;s15s17s19;s11d17;s17s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;s24;s25;/rC:10.1009,4.7343,0;9.2394,5.2423,0;10.0975,3.7343,0;;-.8675,.4975,0;8.3658,4.7452,0;9.2238,3.2372,0;.8675,.4975,0;2.646,1.588,0;-.8675,1.5027,0;7.3766,2.2513,0;8.3535,3.7401,0;.8675,1.5027,0;1.735,2.0001,0;7.4844,3.2455,0;3.3187,2.33,0;5.8982,2.9182,0;4.3127,2.2209,0;6.3738,4.6405,0;0,2.0104,0;1.8395,2.9951,0;2.8229,3.2002,0;6.5744,3.6609,0;6.3959,2.0489,0;4.9042,3.0272,0;4.7153,1.3055,0;10.5354,4.9816,0;9.2433,5.7423,0;10.5293,3.4822,0;0,-.5,0;-1.3001,.2469,0;7.9351,4.9992,0;9.2221,2.7372,0;1.3001,.2469,0;2.7477,1.0984,0;-1.3012,1.7514,0;7.7467,1.9151,0;6.8636,4.7409,0;5.884,4.5402,0;6.2735,5.1304,0;3.0284,3.656,0;6.1904,1.5931,0;4.7029,3.4849,0;

Duplicates CHEMBL5192431_p0_t1;CHEMBL5192431_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192431_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192431_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192431_p0_t1.sdf

Formula	C₁₉H₁₇N₆O
MW	345.38
InChIKey	HXHDSURIFZXTPT-VVOWVUMYNA-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	3.39
logP	3.4117
PSA	91.39
MR	99.4786
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	251.55455
PM7_Total_Energy_ev	-3967.14146
PM7_Electronic_Energy_ev	-29769.80509
PM7_Dipole_Debye	7.01071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.917
PM7_LUMO_Energy_ev	-4.376
PM7_COSMO_Area_square_ang	367.35
PM7_COSMO_Volue_cubic_ang	398.98
PM7_Electron_Affinity_ev	4.376
PM7_Ionization_Energy_ev	11.917
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-8.1465
PM7_Electronigativity_ev	8.1465
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	8.800618253547276
OPENEYE_Name	~{N}-(1-methyl-5-phenyl-imidazol-3-ium-2-yl)-3-(2-pyridyl)-1~{H}-pyrazole-5-carboxamide
SMILES	c1ccc(cc1)c2c[nH+]c(n2C)NC(=O)c3cc(n[nH]3)c4ccccn4
Canonical_SMILES	O=C(c1[nH]nc(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/h21-22,24H/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:19,1,2,3,4,5,6,7,8,10,9,11,12,13,14,16,15,18,17,20,24,25,21,22,23,26/E:(3,4)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;;d6s7;d8;s9s13;d11s12;d9;;s16;;d10s13;d14;s16s21;s15s17s19;s11d17;s17s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;s24;s25;/rC:10.1009,4.7343,0;9.2394,5.2423,0;10.0975,3.7343,0;;-.8675,.4975,0;8.3658,4.7452,0;9.2238,3.2372,0;.8675,.4975,0;2.646,1.588,0;-.8675,1.5027,0;7.3766,2.2513,0;8.3535,3.7401,0;.8675,1.5027,0;1.735,2.0001,0;7.4844,3.2455,0;3.3187,2.33,0;5.8982,2.9182,0;4.3127,2.2209,0;6.3738,4.6405,0;0,2.0104,0;1.8395,2.9951,0;2.8229,3.2002,0;6.5744,3.6609,0;6.3959,2.0489,0;4.9042,3.0272,0;4.7153,1.3055,0;10.5354,4.9816,0;9.2433,5.7423,0;10.5293,3.4822,0;0,-.5,0;-1.3001,.2469,0;7.9351,4.9992,0;9.2221,2.7372,0;1.3001,.2469,0;2.7477,1.0984,0;-1.3012,1.7514,0;7.7467,1.9151,0;6.8636,4.7409,0;5.884,4.5402,0;6.2735,5.1304,0;3.0284,3.656,0;6.1904,1.5931,0;4.7029,3.4849,0;
Duplicates	CHEMBL5192431_p0_t1;CHEMBL5192431_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192431_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192431_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192431_p0_t1.sdf