CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194388 (2537000)

Formula C₂₃H₂₀N₄O₃

MW 400.44

InChIKey WFNATBSTZPICEW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.0329

PSA 89.27

MR 113.936

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.42671

PM7_Total_Energy_ev -4723.33079

PM7_Electronic_Energy_ev -38619.12738

PM7_Dipole_Debye 1.76601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 415.51

PM7_COSMO_Volue_cubic_ang 470.52

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 2.9603202103821737

OPENEYE_Name 5-hydroxy-3-[(4-methoxyphenyl)methyl]-~{N}-(3-phenylphenyl)triazole-4-carboxamide

SMILES c1ccc(cc1)c2cccc(c2)NC(=O)c3c(nnn3Cc4ccc(cc4)OC)O

Canonical_SMILES COc1ccc(cc1)Cn1nnc(c1C(=O)Nc1cccc(c1)c1ccccc1)O

InChI 1/C23H20N4O3/c1-30-20-12-10-16(11-13-20)15-27-21(23(29)25-26-27)22(28)24-19-9-5-8-18(14-19)17-6-3-2-4-7-17/h2-14,29H,15H2,1H3,(H,24,28)/f/h24H

InChI_3D 1S/C23H20N4O3/c1-30-20-12-10-16(11-13-20)15-27-21(23(29)25-26-27)22(28)24-19-9-5-8-18(14-19)17-6-3-2-4-7-17/h2-14,29H,15H2,1H3,(H,24,28)

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,10,8,9,11,12,13,23,16,14,15,17,18,19,21,20,27,24,25,26,28,29,30/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;;d5s6;s7d13s14;s8d9;d10s13;s11d12;;d19;s19;;s16;s20;d24;s19s23s25;s17s21;d21;s20;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s27;s29;/rC:-6.5913,-2.4224,0;-6.801,-1.4447,0;-5.6414,-2.7352,0;-3.8165,1.2399,0;-6.0533,-.7728,0;-4.8937,-2.0634,0;-4.5575,.5683,0;-.064,3.087,0;1.671,3.0896,0;-2.8604,.9297,0;-.0656,4.0922,0;1.6694,4.0948,0;-3.3959,-.7206,0;-5.0959,-1.0788,0;-4.352,-.4104,0;.8042,2.5908,0;-2.6452,-.0522,0;.8012,4.6012,0;;.3065,-.9518,0;-.9512,.3086,0;1.6649,6.1025,0;.8058,1.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.6941,-.3608,0;-1.1595,1.2867,0;-.2823,-1.76,0;.7996,5.6012,0;-6.9632,-2.7566,0;-7.2766,-1.2903,0;-5.5387,-3.2245,0;-3.9214,1.7288,0;-6.1582,-.2839,0;-4.4188,-2.2198,0;-5.0331,.7226,0;-.4963,2.8357,0;2.104,2.8397,0;-2.49,1.2655,0;-.4997,4.3402,0;2.1028,4.3442,0;-3.2932,-1.21,0;1.9156,5.6699,0;1.4142,6.5351,0;2.0975,6.3532,0;1.3058,1.5916,0;.3058,1.59,0;-1.5899,-.8498,0;-.0796,-2.2171,0;

Duplicates CHEMBL5194388

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194388.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194388.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194388.sdf

Formula	C₂₃H₂₀N₄O₃
MW	400.44
InChIKey	WFNATBSTZPICEW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.0329
PSA	89.27
MR	113.936
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.42671
PM7_Total_Energy_ev	-4723.33079
PM7_Electronic_Energy_ev	-38619.12738
PM7_Dipole_Debye	1.76601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	415.51
PM7_COSMO_Volue_cubic_ang	470.52
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	2.9603202103821737
OPENEYE_Name	5-hydroxy-3-[(4-methoxyphenyl)methyl]-~{N}-(3-phenylphenyl)triazole-4-carboxamide
SMILES	c1ccc(cc1)c2cccc(c2)NC(=O)c3c(nnn3Cc4ccc(cc4)OC)O
Canonical_SMILES	COc1ccc(cc1)Cn1nnc(c1C(=O)Nc1cccc(c1)c1ccccc1)O
InChI	1/C23H20N4O3/c1-30-20-12-10-16(11-13-20)15-27-21(23(29)25-26-27)22(28)24-19-9-5-8-18(14-19)17-6-3-2-4-7-17/h2-14,29H,15H2,1H3,(H,24,28)/f/h24H
InChI_3D	1S/C23H20N4O3/c1-30-20-12-10-16(11-13-20)15-27-21(23(29)25-26-27)22(28)24-19-9-5-8-18(14-19)17-6-3-2-4-7-17/h2-14,29H,15H2,1H3,(H,24,28)
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,10,8,9,11,12,13,23,16,14,15,17,18,19,21,20,27,24,25,26,28,29,30/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;;d5s6;s7d13s14;s8d9;d10s13;s11d12;;d19;s19;;s16;s20;d24;s19s23s25;s17s21;d21;s20;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s27;s29;/rC:-6.5913,-2.4224,0;-6.801,-1.4447,0;-5.6414,-2.7352,0;-3.8165,1.2399,0;-6.0533,-.7728,0;-4.8937,-2.0634,0;-4.5575,.5683,0;-.064,3.087,0;1.671,3.0896,0;-2.8604,.9297,0;-.0656,4.0922,0;1.6694,4.0948,0;-3.3959,-.7206,0;-5.0959,-1.0788,0;-4.352,-.4104,0;.8042,2.5908,0;-2.6452,-.0522,0;.8012,4.6012,0;;.3065,-.9518,0;-.9512,.3086,0;1.6649,6.1025,0;.8058,1.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.6941,-.3608,0;-1.1595,1.2867,0;-.2823,-1.76,0;.7996,5.6012,0;-6.9632,-2.7566,0;-7.2766,-1.2903,0;-5.5387,-3.2245,0;-3.9214,1.7288,0;-6.1582,-.2839,0;-4.4188,-2.2198,0;-5.0331,.7226,0;-.4963,2.8357,0;2.104,2.8397,0;-2.49,1.2655,0;-.4997,4.3402,0;2.1028,4.3442,0;-3.2932,-1.21,0;1.9156,5.6699,0;1.4142,6.5351,0;2.0975,6.3532,0;1.3058,1.5916,0;.3058,1.59,0;-1.5899,-.8498,0;-.0796,-2.2171,0;
Duplicates	CHEMBL5194388
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194388.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194388.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194388.sdf