CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191096_t1 (2533379)

Formula C₁₁H₈N₃O₄

MW 246.2

InChIKey SYTYIZUGVKHCNM-UVZQBWMKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 2.061

PSA 100.94

MR 63.7573

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.76914

PM7_Total_Energy_ev -3196.92251

PM7_Electronic_Energy_ev -18927.47446

PM7_Dipole_Debye 15.32381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.47

PM7_LUMO_Energy_ev 1.234

PM7_COSMO_Area_square_ang 249.94

PM7_COSMO_Volue_cubic_ang 270.52

PM7_Electron_Affinity_ev -1.234

PM7_Ionization_Energy_ev 5.47

PM7_Energy_Gap_ev 6.704

PM7_Global_Hardness_ev 3.352

PM7_Global_Softness_ev 0.29832935560859186

PM7_Chemical_Potential_ev -2.118

PM7_Electronigativity_ev 2.118

PM7_Back_Donation_Energy_ev -0.838

PM7_Electrophilicity_ev 0.6691414081145585

OPENEYE_Name 1-[(3-nitrophenyl)methyl]imidazole-2-carboxylate

SMILES c1cc(cc(c1)N(=O)=O)Cn2ccnc2C(=O)[O-]

Canonical_SMILES OC(=O)c1nccn1Cc1cccc(c1)N(=O)=O

InChI 1/C11H9N3O4/c15-11(16)10-12-4-5-13(10)7-8-2-1-3-9(6-8)14(17)18/h1-6H,7H2,(H,15,16)/p-1/fC11H8N3O4/q-1

InChI_3D 1S/C11H9N3O4/c15-11(16)10-12-4-5-13(10)7-8-2-1-3-9(6-8)14(17)18/h1-6H,7H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,5,6,4,11,7,8,9,10,12,13,14,16,18,15,17/E:(15,16)(17,18)/F:m/E:m/CRV:14.5/rA:26nCCCCCCCCCCCNNNOOOO-HHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s9;s7;s5d9;s6s9s11;s8;d14;d10;d14;s10;s1;s2;s3;s4;s5;s6;s11;s11;/rC:-.3743,5.0426,0;-.3684,4.0425,0;.4947,5.5478,0;1.3667,4.0478,0;;-.3065,.9519,0;.4976,3.5426,0;1.3696,5.0529,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2341,5.5555,0;2.2312,6.5555,0;3.0068,.5895,0;3.1016,5.0581,0;2.4738,2.2375,0;-.8084,5.2906,0;-.8007,3.7913,0;.4917,6.0477,0;1.7997,3.7978,0;-.2944,-.4041,0;-.7821,1.1062,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates CHEMBL5191096_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191096_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191096_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191096_t1.sdf

Formula	C₁₁H₈N₃O₄
MW	246.2
InChIKey	SYTYIZUGVKHCNM-UVZQBWMKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	2.061
PSA	100.94
MR	63.7573
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.76914
PM7_Total_Energy_ev	-3196.92251
PM7_Electronic_Energy_ev	-18927.47446
PM7_Dipole_Debye	15.32381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.47
PM7_LUMO_Energy_ev	1.234
PM7_COSMO_Area_square_ang	249.94
PM7_COSMO_Volue_cubic_ang	270.52
PM7_Electron_Affinity_ev	-1.234
PM7_Ionization_Energy_ev	5.47
PM7_Energy_Gap_ev	6.704
PM7_Global_Hardness_ev	3.352
PM7_Global_Softness_ev	0.29832935560859186
PM7_Chemical_Potential_ev	-2.118
PM7_Electronigativity_ev	2.118
PM7_Back_Donation_Energy_ev	-0.838
PM7_Electrophilicity_ev	0.6691414081145585
OPENEYE_Name	1-[(3-nitrophenyl)methyl]imidazole-2-carboxylate
SMILES	c1cc(cc(c1)N(=O)=O)Cn2ccnc2C(=O)[O-]
Canonical_SMILES	OC(=O)c1nccn1Cc1cccc(c1)N(=O)=O
InChI	1/C11H9N3O4/c15-11(16)10-12-4-5-13(10)7-8-2-1-3-9(6-8)14(17)18/h1-6H,7H2,(H,15,16)/p-1/fC11H8N3O4/q-1
InChI_3D	1S/C11H9N3O4/c15-11(16)10-12-4-5-13(10)7-8-2-1-3-9(6-8)14(17)18/h1-6H,7H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,5,6,4,11,7,8,9,10,12,13,14,16,18,15,17/E:(15,16)(17,18)/F:m/E:m/CRV:14.5/rA:26nCCCCCCCCCCCNNNOOOO-HHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s9;s7;s5d9;s6s9s11;s8;d14;d10;d14;s10;s1;s2;s3;s4;s5;s6;s11;s11;/rC:-.3743,5.0426,0;-.3684,4.0425,0;.4947,5.5478,0;1.3667,4.0478,0;;-.3065,.9519,0;.4976,3.5426,0;1.3696,5.0529,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2341,5.5555,0;2.2312,6.5555,0;3.0068,.5895,0;3.1016,5.0581,0;2.4738,2.2375,0;-.8084,5.2906,0;-.8007,3.7913,0;.4917,6.0477,0;1.7997,3.7978,0;-.2944,-.4041,0;-.7821,1.1062,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	CHEMBL5191096_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191096_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191096_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191096_t1.sdf