CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194840 (2537486)

Formula C₂₀H₁₇N₅O₂

MW 359.39

InChIKey FKTGODLPPYRRSY-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.9322

PSA 101.21

MR 102.709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.98572

PM7_Total_Energy_ev -4205.72127

PM7_Electronic_Energy_ev -32686.47599

PM7_Dipole_Debye 1.85509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -1.432

PM7_COSMO_Area_square_ang 372.56

PM7_COSMO_Volue_cubic_ang 414.4

PM7_Electron_Affinity_ev 1.432

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -5.399

PM7_Electronigativity_ev 5.399

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 3.6739602974539953

OPENEYE_Name 4-(isoindoline-2-carbonyl)-6-phenyl-pyrimidine-2-carbohydrazide

SMILES c1ccc(cc1)c2cc(nc(n2)C(=O)NN)C(=O)N3Cc4ccccc4C3

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1ccccc1)C(=O)N1Cc2c(C1)cccc2

InChI 1/C20H17N5O2/c21-24-19(26)18-22-16(13-6-2-1-3-7-13)10-17(23-18)20(27)25-11-14-8-4-5-9-15(14)12-25/h1-10H,11-12,21H2,(H,24,26)/f/h24H

InChI_3D 1S/C20H17N5O2/c21-24-19(26)18-22-16(13-6-2-1-3-7-13)10-17(23-18)20(27)25-11-14-8-4-5-9-15(14)12-25/h1-10H,11-12,21H2,(H,24,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,19,20,11,12,13,14,15,16,18,17,24,21,22,25,23,27,26/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;s10;;s15;s16;s12;s13;s14d16;d15s16;s17s19s20;;s18s24;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s24;s24;s25;/rC:9.2988,-2.2283,0;8.8039,-3.0972,0;8.7988,-1.3622,0;;0,-1.0058,0;7.7987,-3.1002,0;7.7936,-1.3652,0;.868,.5079,0;.868,-1.5037,0;5.7858,-1.3667,0;7.2884,-2.2342,0;1.736,0,0;1.736,-1.0071,0;6.2884,-2.2371,0;4.7859,-1.3695,0;4.7861,-3.1046,0;4.2858,-.5035,0;4.2837,-3.9692,0;2.6938,.311,0;2.6938,-1.3184,0;5.7911,-3.1104,0;4.2835,-2.2342,0;3.2858,-.5036,0;2.7812,-4.831,0;3.2837,-3.9664,0;4.7857,.3625,0;4.7812,-4.8367,0;9.7988,-2.2268,0;9.0558,-3.5291,0;9.0481,-.9288,0;-.4337,.2487,0;-.4327,-1.2564,0;7.5513,-3.5347,0;7.5436,-.9322,0;.868,1.0079,0;.8677,-2.0037,0;6.0352,-.9333,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.2812,-4.8296,0;3.03,-5.2647,0;3.0349,-3.5327,0;

Duplicates CHEMBL5194840

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194840.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194840.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194840.sdf

Formula	C₂₀H₁₇N₅O₂
MW	359.39
InChIKey	FKTGODLPPYRRSY-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.9322
PSA	101.21
MR	102.709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.98572
PM7_Total_Energy_ev	-4205.72127
PM7_Electronic_Energy_ev	-32686.47599
PM7_Dipole_Debye	1.85509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-1.432
PM7_COSMO_Area_square_ang	372.56
PM7_COSMO_Volue_cubic_ang	414.4
PM7_Electron_Affinity_ev	1.432
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-5.399
PM7_Electronigativity_ev	5.399
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	3.6739602974539953
OPENEYE_Name	4-(isoindoline-2-carbonyl)-6-phenyl-pyrimidine-2-carbohydrazide
SMILES	c1ccc(cc1)c2cc(nc(n2)C(=O)NN)C(=O)N3Cc4ccccc4C3
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1ccccc1)C(=O)N1Cc2c(C1)cccc2
InChI	1/C20H17N5O2/c21-24-19(26)18-22-16(13-6-2-1-3-7-13)10-17(23-18)20(27)25-11-14-8-4-5-9-15(14)12-25/h1-10H,11-12,21H2,(H,24,26)/f/h24H
InChI_3D	1S/C20H17N5O2/c21-24-19(26)18-22-16(13-6-2-1-3-7-13)10-17(23-18)20(27)25-11-14-8-4-5-9-15(14)12-25/h1-10H,11-12,21H2,(H,24,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,19,20,11,12,13,14,15,16,18,17,24,21,22,25,23,27,26/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;s10;;s15;s16;s12;s13;s14d16;d15s16;s17s19s20;;s18s24;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s24;s24;s25;/rC:9.2988,-2.2283,0;8.8039,-3.0972,0;8.7988,-1.3622,0;;0,-1.0058,0;7.7987,-3.1002,0;7.7936,-1.3652,0;.868,.5079,0;.868,-1.5037,0;5.7858,-1.3667,0;7.2884,-2.2342,0;1.736,0,0;1.736,-1.0071,0;6.2884,-2.2371,0;4.7859,-1.3695,0;4.7861,-3.1046,0;4.2858,-.5035,0;4.2837,-3.9692,0;2.6938,.311,0;2.6938,-1.3184,0;5.7911,-3.1104,0;4.2835,-2.2342,0;3.2858,-.5036,0;2.7812,-4.831,0;3.2837,-3.9664,0;4.7857,.3625,0;4.7812,-4.8367,0;9.7988,-2.2268,0;9.0558,-3.5291,0;9.0481,-.9288,0;-.4337,.2487,0;-.4327,-1.2564,0;7.5513,-3.5347,0;7.5436,-.9322,0;.868,1.0079,0;.8677,-2.0037,0;6.0352,-.9333,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.2812,-4.8296,0;3.03,-5.2647,0;3.0349,-3.5327,0;
Duplicates	CHEMBL5194840
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194840.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194840.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194840.sdf