CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191096_t0 (2533378)

Formula C₁₁H₉N₃O₄

MW 247.21

InChIKey SYTYIZUGVKHCNM-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP 1.9524

PSA 104.78

MR 62.1768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.1784

PM7_Total_Energy_ev -3208.52719

PM7_Electronic_Energy_ev -19300.80191

PM7_Dipole_Debye 6.17681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.289

PM7_LUMO_Energy_ev -1.475

PM7_COSMO_Area_square_ang 250.19

PM7_COSMO_Volue_cubic_ang 271.68

PM7_Electron_Affinity_ev 1.475

PM7_Ionization_Energy_ev 10.289

PM7_Energy_Gap_ev 8.814

PM7_Global_Hardness_ev 4.407

PM7_Global_Softness_ev 0.2269117313365101

PM7_Chemical_Potential_ev -5.882

PM7_Electronigativity_ev 5.882

PM7_Back_Donation_Energy_ev -1.10175

PM7_Electrophilicity_ev 3.9253374177444975

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

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)/f/h15H

InChI_3D 1S/C11H10N3O4/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)(H,17,18)

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:1,2,3,5,6,4,11,7,8,9,10,12,13,14,18,16,15,17/E:(17,18)/CRV:14.5/rA:27nCCCCCCCCCCCNNN+O-OOOHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s9;s7;s5d9;s6s9s11;s8;s14;d10;d14;s10;s1;s2;s3;s4;s5;s6;s11;s11;s18;/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;2.9495,2.3914,0;

Duplicates CHEMBL5191096_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191096_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191096_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191096_t0.sdf

Formula	C₁₁H₉N₃O₄
MW	247.21
InChIKey	SYTYIZUGVKHCNM-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	1.9524
PSA	104.78
MR	62.1768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.1784
PM7_Total_Energy_ev	-3208.52719
PM7_Electronic_Energy_ev	-19300.80191
PM7_Dipole_Debye	6.17681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.289
PM7_LUMO_Energy_ev	-1.475
PM7_COSMO_Area_square_ang	250.19
PM7_COSMO_Volue_cubic_ang	271.68
PM7_Electron_Affinity_ev	1.475
PM7_Ionization_Energy_ev	10.289
PM7_Energy_Gap_ev	8.814
PM7_Global_Hardness_ev	4.407
PM7_Global_Softness_ev	0.2269117313365101
PM7_Chemical_Potential_ev	-5.882
PM7_Electronigativity_ev	5.882
PM7_Back_Donation_Energy_ev	-1.10175
PM7_Electrophilicity_ev	3.9253374177444975
OPENEYE_Name	1-[(3-nitrophenyl)methyl]imidazole-2-carboxylic acid
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)/f/h15H
InChI_3D	1S/C11H10N3O4/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)(H,17,18)
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:1,2,3,5,6,4,11,7,8,9,10,12,13,14,18,16,15,17/E:(17,18)/CRV:14.5/rA:27nCCCCCCCCCCCNNN+O-OOOHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s9;s7;s5d9;s6s9s11;s8;s14;d10;d14;s10;s1;s2;s3;s4;s5;s6;s11;s11;s18;/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;2.9495,2.3914,0;
Duplicates	CHEMBL5191096_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191096_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191096_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191096_t0.sdf