CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107424_t1 (7923)

Formula C₁₈H₂₀N₄O₅

MW 372.38

InChIKey SSKXPKXHOBZDPA-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.4254

PSA 113.62

MR 99.9931

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.38705

PM7_Total_Energy_ev -4699.38931

PM7_Electronic_Energy_ev -38002.98659

PM7_Dipole_Debye 6.10946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 362.85

PM7_COSMO_Volue_cubic_ang 427.38

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.4365

PM7_Electronigativity_ev 4.4365

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 2.5006393406174565

OPENEYE_Name 3-(3-amino-4-methoxy-phenyl)-4-(3,4,5-trimethoxyphenyl)-1~{H}-1,2,4-triazol-5-one

SMILES c1cc(c(cc1c2n[nH]c(=O)n2c3cc(c(c(c3)OC)OC)OC)N)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)n1c(=O)[nH]nc1c1ccc(c(c1)N)OC

InChI 1/C18H20N4O5/c1-24-13-6-5-10(7-12(13)19)17-20-21-18(23)22(17)11-8-14(25-2)16(27-4)15(9-11)26-3/h5-9H,19H2,1-4H3,(H,21,23)/f/h21H

InChI_3D 1S/C18H20N4O5/c1-24-13-6-5-10(7-12(13)19)17-20-21-18(23)22(17)11-8-14(25-2)16(27-4)15(9-11)26-3/h5-9H,19H2,1-4H3,(H,21,23)

AuxInfo 1/1/N:15,16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,22,19,20,21,23,24,25,26,27/E:(2,3)(8,9)(14,15)(25,26)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;s6;;;;;;d13;s14s19;s7s13s14;s8;d14;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s22;s22;/rC:.1763,-1.7216,0;.7662,-2.5356,0;1.5812,-.7035,0;-3.0261,-1.3057,0;-1.6238,-2.3274,0;.5868,-.8097,0;-2.032,-1.4144,0;2.171,-1.5174,0;1.7665,-2.4376,0;-3.618,-2.1182,0;-2.2157,-3.1398,0;-3.2158,-3.0393,0;;-1.308,.9518,0;1.9455,-4.1604,0;-5.0149,-1.0941,0;-.8128,-4.1556,0;-3.3991,-4.7616,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;3.1654,-1.4112,0;-2.2592,1.2604,0;2.3533,-3.2473,0;-4.6121,-2.0094,0;-1.8075,-4.0527,0;-3.8046,-3.8476,0;-.3211,-1.7726,0;.5609,-2.9915,0;1.7844,-.2467,0;-3.2282,-.8484,0;-1.1265,-2.3796,0;1.489,-3.9565,0;2.402,-4.3643,0;1.7416,-4.6169,0;-5.4725,-1.2955,0;-4.5573,-.8927,0;-5.2163,-.6365,0;-.7613,-3.6582,0;-.8642,-4.6529,0;-.3154,-4.207,0;-2.9421,-4.5589,0;-3.8561,-4.9644,0;-3.1963,-5.2187,0;-.5015,2.0426,0;3.368,-.9541,0;3.46,-1.8152,0;

Duplicates CHEMBL107424_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107424_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107424_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107424_t1.sdf

Formula	C₁₈H₂₀N₄O₅
MW	372.38
InChIKey	SSKXPKXHOBZDPA-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.4254
PSA	113.62
MR	99.9931
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.38705
PM7_Total_Energy_ev	-4699.38931
PM7_Electronic_Energy_ev	-38002.98659
PM7_Dipole_Debye	6.10946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	362.85
PM7_COSMO_Volue_cubic_ang	427.38
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.4365
PM7_Electronigativity_ev	4.4365
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	2.5006393406174565
OPENEYE_Name	3-(3-amino-4-methoxy-phenyl)-4-(3,4,5-trimethoxyphenyl)-1~{H}-1,2,4-triazol-5-one
SMILES	c1cc(c(cc1c2n[nH]c(=O)n2c3cc(c(c(c3)OC)OC)OC)N)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)n1c(=O)[nH]nc1c1ccc(c(c1)N)OC
InChI	1/C18H20N4O5/c1-24-13-6-5-10(7-12(13)19)17-20-21-18(23)22(17)11-8-14(25-2)16(27-4)15(9-11)26-3/h5-9H,19H2,1-4H3,(H,21,23)/f/h21H
InChI_3D	1S/C18H20N4O5/c1-24-13-6-5-10(7-12(13)19)17-20-21-18(23)22(17)11-8-14(25-2)16(27-4)15(9-11)26-3/h5-9H,19H2,1-4H3,(H,21,23)
AuxInfo	1/1/N:15,16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,22,19,20,21,23,24,25,26,27/E:(2,3)(8,9)(14,15)(25,26)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;s6;;;;;;d13;s14s19;s7s13s14;s8;d14;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s22;s22;/rC:.1763,-1.7216,0;.7662,-2.5356,0;1.5812,-.7035,0;-3.0261,-1.3057,0;-1.6238,-2.3274,0;.5868,-.8097,0;-2.032,-1.4144,0;2.171,-1.5174,0;1.7665,-2.4376,0;-3.618,-2.1182,0;-2.2157,-3.1398,0;-3.2158,-3.0393,0;;-1.308,.9518,0;1.9455,-4.1604,0;-5.0149,-1.0941,0;-.8128,-4.1556,0;-3.3991,-4.7616,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;3.1654,-1.4112,0;-2.2592,1.2604,0;2.3533,-3.2473,0;-4.6121,-2.0094,0;-1.8075,-4.0527,0;-3.8046,-3.8476,0;-.3211,-1.7726,0;.5609,-2.9915,0;1.7844,-.2467,0;-3.2282,-.8484,0;-1.1265,-2.3796,0;1.489,-3.9565,0;2.402,-4.3643,0;1.7416,-4.6169,0;-5.4725,-1.2955,0;-4.5573,-.8927,0;-5.2163,-.6365,0;-.7613,-3.6582,0;-.8642,-4.6529,0;-.3154,-4.207,0;-2.9421,-4.5589,0;-3.8561,-4.9644,0;-3.1963,-5.2187,0;-.5015,2.0426,0;3.368,-.9541,0;3.46,-1.8152,0;
Duplicates	CHEMBL107424_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107424_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107424_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107424_t1.sdf