CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190145_t0 (2532317)

Formula C₁₇H₁₃N₇O₃

MW 363.34

InChIKey QTEHFZSFMQOPEH-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 2.8559

PSA 138.15

MR 97.4469

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.56973

PM7_Total_Energy_ev -4447.41948

PM7_Electronic_Energy_ev -31619.64021

PM7_Dipole_Debye 7.37353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev -1.685

PM7_COSMO_Area_square_ang 366.73

PM7_COSMO_Volue_cubic_ang 393.63

PM7_Electron_Affinity_ev 1.685

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -5.438

PM7_Electronigativity_ev 5.438

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 3.9397607247535307

OPENEYE_Name ~{N}-(1~{H}-benzimidazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide

SMILES c1ccc2c(c1)nc([nH]2)NC(=O)Cn3cc(nn3)c4ccc(cc4)[N+](=O)[O-]

Canonical_SMILES O=C(Nc1nc2c([nH]1)cccc2)Cn1nnc(c1)c1ccc(cc1)[N](=O)O

InChI 1/C17H13N7O3/c25-16(20-17-18-13-3-1-2-4-14(13)19-17)10-23-9-15(21-22-23)11-5-7-12(8-6-11)24(26)27/h1-9H,10H2,(H2,18,19,20,25)/f/h18,20H

InChI_3D 1S/C17H14N7O3/c25-16(20-17-18-13-3-1-2-4-14(13)19-17)10-23-9-15(21-22-23)11-5-7-12(8-6-11)24(26)27/h1-9H,10H2,(H,26,27)(H2,18,19,20,25)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,9,17,10,13,11,12,14,16,15,18,21,23,19,20,22,24,26,25,27/E:(1,2)(3,4)(5,6)(7,8)(13,14)(18,19)(26,27)/F:2,1,6,5,3,4,7,8,9,17,10,13,12,11,14,16,15,21,18,23,19,20,22,24,26,25,27/E:(5,6)(7,8)(26,27)/CRV:24.5/rA:40nCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9s10;;;s16;s11d15;s14;d19;s12s15;s9s17s20;s15s16;s13;s24;d16;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s21;s23;/rC:;0,1.0058,0;10.0485,.6822,0;9.0248,-.7186,0;.868,-.4979,0;.868,1.5137,0;10.8601,.0891,0;9.8364,-1.3117,0;7.3754,.5603,0;9.135,.2753,0;1.736,-.0013,0;1.736,1.0058,0;10.7581,-.9109,0;8.3276,.8654,0;3.2858,.5022,0;4.7857,1.3683,0;5.7857,1.3684,0;2.6938,-.3126,0;8.3291,1.8669,0;7.3777,2.1801,0;2.6938,1.3168,0;6.7857,1.3684,0;4.2858,.5023,0;11.5655,-1.5009,0;12.4802,-1.0967,0;4.2857,2.2343,0;11.4582,-2.4951,0;-.4327,-.2506,0;-.4337,1.2545,0;10.1014,1.1794,0;8.5672,-.9201,0;.8677,-.9979,0;.868,2.0137,0;11.3168,.2925,0;9.7813,-1.8087,0;7.2203,.0849,0;5.7857,1.8684,0;5.7858,.8684,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates CHEMBL5190145_t0;CHEMBL5190145_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190145_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190145_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190145_t0.sdf

Formula	C₁₇H₁₃N₇O₃
MW	363.34
InChIKey	QTEHFZSFMQOPEH-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	2.8559
PSA	138.15
MR	97.4469
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.56973
PM7_Total_Energy_ev	-4447.41948
PM7_Electronic_Energy_ev	-31619.64021
PM7_Dipole_Debye	7.37353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	-1.685
PM7_COSMO_Area_square_ang	366.73
PM7_COSMO_Volue_cubic_ang	393.63
PM7_Electron_Affinity_ev	1.685
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-5.438
PM7_Electronigativity_ev	5.438
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	3.9397607247535307
OPENEYE_Name	~{N}-(1~{H}-benzimidazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide
SMILES	c1ccc2c(c1)nc([nH]2)NC(=O)Cn3cc(nn3)c4ccc(cc4)[N+](=O)[O-]
Canonical_SMILES	O=C(Nc1nc2c([nH]1)cccc2)Cn1nnc(c1)c1ccc(cc1)[N](=O)O
InChI	1/C17H13N7O3/c25-16(20-17-18-13-3-1-2-4-14(13)19-17)10-23-9-15(21-22-23)11-5-7-12(8-6-11)24(26)27/h1-9H,10H2,(H2,18,19,20,25)/f/h18,20H
InChI_3D	1S/C17H14N7O3/c25-16(20-17-18-13-3-1-2-4-14(13)19-17)10-23-9-15(21-22-23)11-5-7-12(8-6-11)24(26)27/h1-9H,10H2,(H,26,27)(H2,18,19,20,25)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,9,17,10,13,11,12,14,16,15,18,21,23,19,20,22,24,26,25,27/E:(1,2)(3,4)(5,6)(7,8)(13,14)(18,19)(26,27)/F:2,1,6,5,3,4,7,8,9,17,10,13,12,11,14,16,15,21,18,23,19,20,22,24,26,25,27/E:(5,6)(7,8)(26,27)/CRV:24.5/rA:40nCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9s10;;;s16;s11d15;s14;d19;s12s15;s9s17s20;s15s16;s13;s24;d16;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s21;s23;/rC:;0,1.0058,0;10.0485,.6822,0;9.0248,-.7186,0;.868,-.4979,0;.868,1.5137,0;10.8601,.0891,0;9.8364,-1.3117,0;7.3754,.5603,0;9.135,.2753,0;1.736,-.0013,0;1.736,1.0058,0;10.7581,-.9109,0;8.3276,.8654,0;3.2858,.5022,0;4.7857,1.3683,0;5.7857,1.3684,0;2.6938,-.3126,0;8.3291,1.8669,0;7.3777,2.1801,0;2.6938,1.3168,0;6.7857,1.3684,0;4.2858,.5023,0;11.5655,-1.5009,0;12.4802,-1.0967,0;4.2857,2.2343,0;11.4582,-2.4951,0;-.4327,-.2506,0;-.4337,1.2545,0;10.1014,1.1794,0;8.5672,-.9201,0;.8677,-.9979,0;.868,2.0137,0;11.3168,.2925,0;9.7813,-1.8087,0;7.2203,.0849,0;5.7857,1.8684,0;5.7858,.8684,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	CHEMBL5190145_t0;CHEMBL5190145_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190145_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190145_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190145_t0.sdf