CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187723 (2529654)

Formula C₂₃H₂₀N₄O₃

MW 400.44

InChIKey KNABMHWGXWQSLP-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 19.51666

PM7_Total_Energy_ev -4723.34644

PM7_Electronic_Energy_ev -37816.39248

PM7_Dipole_Debye 1.83111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 417.22

PM7_COSMO_Volue_cubic_ang 469.5

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -4.819

PM7_Electronigativity_ev 4.819

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 2.9568068500127325

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

SMILES c1ccc(cc1)c2ccc(cc2)NC(=O)c3c(nnn3Cc4ccc(cc4)OC)O

Canonical_SMILES COc1ccc(cc1)Cn1nnc(c1C(=O)Nc1ccc(cc1)c1ccccc1)O

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

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

AuxInfo 1/1/N:22,1,2,3,4,5,8,9,6,7,10,11,12,13,23,16,14,15,17,18,19,21,20,27,24,25,26,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7s14;s8d9;s10d11;s12d13;;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:-7.4209,1.4974,0;-6.68,2.169,0;-7.2155,.5187,0;-5.7239,1.8587,0;-6.2593,.2084,0;-3.8165,1.2399,0;-4.352,-.4104,0;-.064,3.087,0;1.671,3.0896,0;-2.8604,.9297,0;-3.3959,-.7206,0;-.0656,4.0922,0;1.6694,4.0948,0;-5.5087,.8769,0;-4.5575,.5683,0;.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;-7.8965,1.6517,0;-6.7849,2.6579,0;-7.5874,.1845,0;-5.3534,2.1946,0;-6.1566,-.2809,0;-3.9214,1.7288,0;-4.7239,-.7446,0;-.4963,2.8357,0;2.104,2.8397,0;-2.49,1.2655,0;-3.2932,-1.21,0;-.4997,4.3402,0;2.1028,4.3442,0;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 CHEMBL5187723

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187723.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187723.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187723.sdf

Formula	C₂₃H₂₀N₄O₃
MW	400.44
InChIKey	KNABMHWGXWQSLP-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	19.51666
PM7_Total_Energy_ev	-4723.34644
PM7_Electronic_Energy_ev	-37816.39248
PM7_Dipole_Debye	1.83111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	417.22
PM7_COSMO_Volue_cubic_ang	469.5
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-4.819
PM7_Electronigativity_ev	4.819
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	2.9568068500127325
OPENEYE_Name	5-hydroxy-3-[(4-methoxyphenyl)methyl]-~{N}-(4-phenylphenyl)triazole-4-carboxamide
SMILES	c1ccc(cc1)c2ccc(cc2)NC(=O)c3c(nnn3Cc4ccc(cc4)OC)O
Canonical_SMILES	COc1ccc(cc1)Cn1nnc(c1C(=O)Nc1ccc(cc1)c1ccccc1)O
InChI	1/C23H20N4O3/c1-30-20-13-7-16(8-14-20)15-27-21(23(29)25-26-27)22(28)24-19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-14,29H,15H2,1H3,(H,24,28)/f/h24H
InChI_3D	1S/C23H20N4O3/c1-30-20-13-7-16(8-14-20)15-27-21(23(29)25-26-27)22(28)24-19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-14,29H,15H2,1H3,(H,24,28)
AuxInfo	1/1/N:22,1,2,3,4,5,8,9,6,7,10,11,12,13,23,16,14,15,17,18,19,21,20,27,24,25,26,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7s14;s8d9;s10d11;s12d13;;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:-7.4209,1.4974,0;-6.68,2.169,0;-7.2155,.5187,0;-5.7239,1.8587,0;-6.2593,.2084,0;-3.8165,1.2399,0;-4.352,-.4104,0;-.064,3.087,0;1.671,3.0896,0;-2.8604,.9297,0;-3.3959,-.7206,0;-.0656,4.0922,0;1.6694,4.0948,0;-5.5087,.8769,0;-4.5575,.5683,0;.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;-7.8965,1.6517,0;-6.7849,2.6579,0;-7.5874,.1845,0;-5.3534,2.1946,0;-6.1566,-.2809,0;-3.9214,1.7288,0;-4.7239,-.7446,0;-.4963,2.8357,0;2.104,2.8397,0;-2.49,1.2655,0;-3.2932,-1.21,0;-.4997,4.3402,0;2.1028,4.3442,0;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	CHEMBL5187723
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187723.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187723.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187723.sdf