CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198324 (2541243)

Formula C₉H₈N₂O₃

MW 192.17

InChIKey NNJVURHBCVIUHK-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 1.2226

PSA 68.26

MR 47.2013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.92772

PM7_Total_Energy_ev -2470.04114

PM7_Electronic_Energy_ev -12969.96677

PM7_Dipole_Debye 4.6342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 213.78

PM7_COSMO_Volue_cubic_ang 218.85

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 8.635

PM7_Global_Hardness_ev 4.3175

PM7_Global_Softness_ev 0.23161551823972207

PM7_Chemical_Potential_ev -5.4245

PM7_Electronigativity_ev 5.4245

PM7_Back_Donation_Energy_ev -1.079375

PM7_Electrophilicity_ev 3.4076665026056747

OPENEYE_Name 5-(imidazol-1-ylmethyl)furan-2-carboxylic acid

SMILES c1cc(oc1C(=O)O)Cn2ccnc2

Canonical_SMILES OC(=O)c1ccc(o1)Cn1cncc1

InChI 1/C9H8N2O3/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11/h1-4,6H,5H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H8N2O3/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11/h1-4,6H,5H2,(H,12,13)

AuxInfo 1/1/N:2,1,3,4,9,5,7,6,8,10,11,12,14,13/E:(12,13)/F:2,1,3,4,9,5,7,6,8,10,11,14,12,13/rA:22nCCCCCCCCCNNOOOHHHHHHHH/rB:s1;;d3;;d1;d2;s6;s7;s3d5;s4s5s9;d8;s6s7;s8;s1;s2;s3;s4;s5;s9;s9;s14;/rC:-.0063,5.0843,0;-.3129,4.1309,0;;-.3065,.9519,0;1.3131,.9519,0;.9937,5.0846,0;.4976,3.5426,0;1.5787,5.8956,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.5736,5.7944,0;1.3089,4.1351,0;1.169,6.8077,0;-.3008,5.4883,0;-.7882,3.9756,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.9992,2.5434,0;-.0008,2.5418,0;1.4615,7.2132,0;

Duplicates CHEMBL5198324

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198324.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198324.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198324.sdf

Formula	C₉H₈N₂O₃
MW	192.17
InChIKey	NNJVURHBCVIUHK-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	1.2226
PSA	68.26
MR	47.2013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.92772
PM7_Total_Energy_ev	-2470.04114
PM7_Electronic_Energy_ev	-12969.96677
PM7_Dipole_Debye	4.6342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	213.78
PM7_COSMO_Volue_cubic_ang	218.85
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	8.635
PM7_Global_Hardness_ev	4.3175
PM7_Global_Softness_ev	0.23161551823972207
PM7_Chemical_Potential_ev	-5.4245
PM7_Electronigativity_ev	5.4245
PM7_Back_Donation_Energy_ev	-1.079375
PM7_Electrophilicity_ev	3.4076665026056747
OPENEYE_Name	5-(imidazol-1-ylmethyl)furan-2-carboxylic acid
SMILES	c1cc(oc1C(=O)O)Cn2ccnc2
Canonical_SMILES	OC(=O)c1ccc(o1)Cn1cncc1
InChI	1/C9H8N2O3/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11/h1-4,6H,5H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H8N2O3/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11/h1-4,6H,5H2,(H,12,13)
AuxInfo	1/1/N:2,1,3,4,9,5,7,6,8,10,11,12,14,13/E:(12,13)/F:2,1,3,4,9,5,7,6,8,10,11,14,12,13/rA:22nCCCCCCCCCNNOOOHHHHHHHH/rB:s1;;d3;;d1;d2;s6;s7;s3d5;s4s5s9;d8;s6s7;s8;s1;s2;s3;s4;s5;s9;s9;s14;/rC:-.0063,5.0843,0;-.3129,4.1309,0;;-.3065,.9519,0;1.3131,.9519,0;.9937,5.0846,0;.4976,3.5426,0;1.5787,5.8956,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.5736,5.7944,0;1.3089,4.1351,0;1.169,6.8077,0;-.3008,5.4883,0;-.7882,3.9756,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.9992,2.5434,0;-.0008,2.5418,0;1.4615,7.2132,0;
Duplicates	CHEMBL5198324
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198324.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198324.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198324.sdf