CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184360 (99095)

Formula C₁₈H₁₈N₆O₃S

MW 398.44

InChIKey VZAIFVKTKJTLKF-MMRXBHCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.2208

PSA 136.33

MR 103.054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.24313

PM7_Total_Energy_ev -4631.30868

PM7_Electronic_Energy_ev -33501.51915

PM7_Dipole_Debye 8.31502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 416.26

PM7_COSMO_Volue_cubic_ang 452.6

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 3.0714847632587463

OPENEYE_Name 4-methoxy-~{N}'-[2-[[4-methyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

SMILES c1cc(cnc1)c2nnc(n2C)SCC(=O)NNC(=O)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)C(=O)NNC(=O)CSc1nnc(n1C)c1cccnc1

InChI 1/C18H18N6O3S/c1-24-16(13-4-3-9-19-10-13)21-23-18(24)28-11-15(25)20-22-17(26)12-5-7-14(27-2)8-6-12/h3-10H,11H2,1-2H3,(H,20,25)(H,22,26)/f/h20,22H

InChI_3D 1S/C18H18N6O3S/c1-24-16(13-4-3-9-19-10-13)21-23-18(24)28-11-15(25)20-22-17(26)12-5-7-14(27-2)8-6-12/h3-10H,11H2,1-2H3,(H,20,25)(H,22,26)

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,7,8,18,10,9,11,15,12,14,13,19,24,20,23,21,22,26,25,27,28/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;;s10;;;;s15;d7s8;d12;d13s20;s12s13s16;s14;s15s23;d14;d15;s11s17;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s23;s24;/rC:-.8675,.4975,0;;-2.1265,-5.026,0;-.726,-6.0501,0;-2.7199,-5.8374,0;-1.3193,-6.8615,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1326,-5.1364,0;-2.3193,-6.7593,0;1.7328,-.0038,0;2.8129,-1.208,0;-.5423,-4.3292,0;2.0363,-3.7372,0;1.0908,-1.6682,0;-3.9037,-7.4589,0;2.6266,-2.93,0;0,2.0104,0;2.6479,.4034,0;3.3184,-.3447,0;1.8348,-1,0;.4519,-4.4368,0;1.0421,-3.6296,0;-.9463,-3.4144,0;2.4402,-4.652,0;-2.9095,-7.5665,0;3.2168,-2.1228,0;-1.3001,.2469,0;0,-.5,0;-2.3278,-4.5683,0;-.2288,-6.1032,0;-3.2168,-5.7821,0;-1.116,-7.3183,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7567,-1.2962,0;.7188,-2.0022,0;1.4249,-2.0402,0;-3.8499,-6.9618,0;-3.9575,-7.956,0;-4.4008,-7.4051,0;2.223,-2.6348,0;3.0302,-3.2251,0;.6538,-4.8942,0;.8402,-3.1722,0;

Duplicates ChEBI184360

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184360.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184360.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184360.sdf

Formula	C₁₈H₁₈N₆O₃S
MW	398.44
InChIKey	VZAIFVKTKJTLKF-MMRXBHCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.2208
PSA	136.33
MR	103.054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.24313
PM7_Total_Energy_ev	-4631.30868
PM7_Electronic_Energy_ev	-33501.51915
PM7_Dipole_Debye	8.31502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	416.26
PM7_COSMO_Volue_cubic_ang	452.6
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	3.0714847632587463
OPENEYE_Name	4-methoxy-~{N}'-[2-[[4-methyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILES	c1cc(cnc1)c2nnc(n2C)SCC(=O)NNC(=O)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)NNC(=O)CSc1nnc(n1C)c1cccnc1
InChI	1/C18H18N6O3S/c1-24-16(13-4-3-9-19-10-13)21-23-18(24)28-11-15(25)20-22-17(26)12-5-7-14(27-2)8-6-12/h3-10H,11H2,1-2H3,(H,20,25)(H,22,26)/f/h20,22H
InChI_3D	1S/C18H18N6O3S/c1-24-16(13-4-3-9-19-10-13)21-23-18(24)28-11-15(25)20-22-17(26)12-5-7-14(27-2)8-6-12/h3-10H,11H2,1-2H3,(H,20,25)(H,22,26)
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,7,8,18,10,9,11,15,12,14,13,19,24,20,23,21,22,26,25,27,28/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;;s10;;;;s15;d7s8;d12;d13s20;s12s13s16;s14;s15s23;d14;d15;s11s17;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s23;s24;/rC:-.8675,.4975,0;;-2.1265,-5.026,0;-.726,-6.0501,0;-2.7199,-5.8374,0;-1.3193,-6.8615,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1326,-5.1364,0;-2.3193,-6.7593,0;1.7328,-.0038,0;2.8129,-1.208,0;-.5423,-4.3292,0;2.0363,-3.7372,0;1.0908,-1.6682,0;-3.9037,-7.4589,0;2.6266,-2.93,0;0,2.0104,0;2.6479,.4034,0;3.3184,-.3447,0;1.8348,-1,0;.4519,-4.4368,0;1.0421,-3.6296,0;-.9463,-3.4144,0;2.4402,-4.652,0;-2.9095,-7.5665,0;3.2168,-2.1228,0;-1.3001,.2469,0;0,-.5,0;-2.3278,-4.5683,0;-.2288,-6.1032,0;-3.2168,-5.7821,0;-1.116,-7.3183,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7567,-1.2962,0;.7188,-2.0022,0;1.4249,-2.0402,0;-3.8499,-6.9618,0;-3.9575,-7.956,0;-4.4008,-7.4051,0;2.223,-2.6348,0;3.0302,-3.2251,0;.6538,-4.8942,0;.8402,-3.1722,0;
Duplicates	ChEBI184360
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184360.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184360.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184360.sdf