CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106433_t0 (6781)

Formula C₁₄H₁₁N₇O₃

MW 325.29

InChIKey BJFMJOVUIYXTOP-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 0.7405

PSA 120.32

MR 81.3145

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.23988

PM7_Total_Energy_ev -4053.76893

PM7_Electronic_Energy_ev -27750.66369

PM7_Dipole_Debye 4.57865

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.108

PM7_LUMO_Energy_ev -1.992

PM7_COSMO_Area_square_ang 325.06

PM7_COSMO_Volue_cubic_ang 343.68

PM7_Electron_Affinity_ev 1.992

PM7_Ionization_Energy_ev 10.108

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -6.05

PM7_Electronigativity_ev 6.05

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 4.509918679152292

OPENEYE_Name ethyl 4-hydroxy-7-(1,2,4-triazol-4-yl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

SMILES c1cc2c(cc1n3cnnc3)nc(c4n2nc(n4)C(=O)OCC)O

Canonical_SMILES CCOC(=O)c1nn2c(n1)c(O)nc1c2ccc(c1)n1cnnc1

InChI 1/C14H11N7O3/c1-2-24-14(23)11-18-12-13(22)17-9-5-8(20-6-15-16-7-20)3-4-10(9)21(12)19-11/h3-7H,2H2,1H3,(H,17,22)/f/h22H

InChI_3D 1S/C14H11N7O3/c1-2-24-14(23)11-18-12-13(22)17-9-5-8(20-6-15-16-7-20)3-4-10(9)21(12)19-11/h3-7H,2H2,1H3,(H,17,22)

AuxInfo 1/1/N:13,14,1,2,3,4,5,7,6,8,10,9,11,12,15,16,19,17,18,20,21,23,22,24/E:(6,7)(15,16)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;;;s9;s10;;s13;d4;d5s15;d9s10;d10;s6d11;s4s5s7;s8s9s18;d12;s11;s12s14;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s23;/rC:0,1.0056,0;.8679,1.5134,0;.8679,-.4978,0;-1.7813,-.0964,0;-.9697,-1.4957,0;1.7371,0,0;;1.7358,1.0056,0;3.4726,1.0054,0;3.817,2.5999,0;3.4748,.0022,0;4.3198,3.4643,0;6.3253,5.19,0;5.8225,4.3255,0;-2.4513,-.8409,0;-1.947,-1.7097,0;4.224,1.6775,0;2.814,2.4976,0;2.6038,-.4989,0;-.8653,-.5012,0;2.6012,1.5124,0;3.8226,4.3319,0;4.341,-.4975,0;5.3198,3.4611,0;-.4337,1.2543,0;.8679,2.0134,0;.8677,-.9978,0;-1.886,.3925,0;-.5971,-1.8291,0;5.8931,5.4413,0;6.7575,4.9386,0;6.5767,5.6222,0;6.2547,4.0741,0;5.3903,4.5769,0;4.7739,-.2474,0;

Duplicates CHEMBL106433_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106433_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106433_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106433_t0.sdf

Formula	C₁₄H₁₁N₇O₃
MW	325.29
InChIKey	BJFMJOVUIYXTOP-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	0.7405
PSA	120.32
MR	81.3145
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.23988
PM7_Total_Energy_ev	-4053.76893
PM7_Electronic_Energy_ev	-27750.66369
PM7_Dipole_Debye	4.57865
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.108
PM7_LUMO_Energy_ev	-1.992
PM7_COSMO_Area_square_ang	325.06
PM7_COSMO_Volue_cubic_ang	343.68
PM7_Electron_Affinity_ev	1.992
PM7_Ionization_Energy_ev	10.108
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-6.05
PM7_Electronigativity_ev	6.05
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	4.509918679152292
OPENEYE_Name	ethyl 4-hydroxy-7-(1,2,4-triazol-4-yl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILES	c1cc2c(cc1n3cnnc3)nc(c4n2nc(n4)C(=O)OCC)O
Canonical_SMILES	CCOC(=O)c1nn2c(n1)c(O)nc1c2ccc(c1)n1cnnc1
InChI	1/C14H11N7O3/c1-2-24-14(23)11-18-12-13(22)17-9-5-8(20-6-15-16-7-20)3-4-10(9)21(12)19-11/h3-7H,2H2,1H3,(H,17,22)/f/h22H
InChI_3D	1S/C14H11N7O3/c1-2-24-14(23)11-18-12-13(22)17-9-5-8(20-6-15-16-7-20)3-4-10(9)21(12)19-11/h3-7H,2H2,1H3,(H,17,22)
AuxInfo	1/1/N:13,14,1,2,3,4,5,7,6,8,10,9,11,12,15,16,19,17,18,20,21,23,22,24/E:(6,7)(15,16)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;;;s9;s10;;s13;d4;d5s15;d9s10;d10;s6d11;s4s5s7;s8s9s18;d12;s11;s12s14;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s23;/rC:0,1.0056,0;.8679,1.5134,0;.8679,-.4978,0;-1.7813,-.0964,0;-.9697,-1.4957,0;1.7371,0,0;;1.7358,1.0056,0;3.4726,1.0054,0;3.817,2.5999,0;3.4748,.0022,0;4.3198,3.4643,0;6.3253,5.19,0;5.8225,4.3255,0;-2.4513,-.8409,0;-1.947,-1.7097,0;4.224,1.6775,0;2.814,2.4976,0;2.6038,-.4989,0;-.8653,-.5012,0;2.6012,1.5124,0;3.8226,4.3319,0;4.341,-.4975,0;5.3198,3.4611,0;-.4337,1.2543,0;.8679,2.0134,0;.8677,-.9978,0;-1.886,.3925,0;-.5971,-1.8291,0;5.8931,5.4413,0;6.7575,4.9386,0;6.5767,5.6222,0;6.2547,4.0741,0;5.3903,4.5769,0;4.7739,-.2474,0;
Duplicates	CHEMBL106433_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106433_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106433_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106433_t0.sdf