CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199772_t1 (2542768)

Formula C₁₇H₁₁N₂O₅

MW 323.28

InChIKey FTPWWWXGKCVNGT-WGNQCAEONA-M

Entry_Date 2023-10-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.477

PSA 112.12

MR 89.1093

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.48886

PM7_Total_Energy_ev -4082.24204

PM7_Electronic_Energy_ev -27334.46974

PM7_Dipole_Debye 30.76126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.798

PM7_LUMO_Energy_ev -0.17

PM7_COSMO_Area_square_ang 322.32

PM7_COSMO_Volue_cubic_ang 354.92

PM7_Electron_Affinity_ev 0.17

PM7_Ionization_Energy_ev 4.798

PM7_Energy_Gap_ev 4.628

PM7_Global_Hardness_ev 2.314

PM7_Global_Softness_ev 0.43215211754537597

PM7_Chemical_Potential_ev -2.484

PM7_Electronigativity_ev 2.484

PM7_Back_Donation_Energy_ev -0.5785

PM7_Electrophilicity_ev 1.3332445980985306

OPENEYE_Name 1,3-dihydroxy-2-[4-(1-nitrosovinyl)phenyl]isoindole-5-carboxylate

SMILES c1cc(cc2c1c(n(c2O)c3ccc(cc3)C(=C)N=O)O)C(=O)[O-]

Canonical_SMILES O=NC(=C)c1ccc(cc1)n1c(O)c2c(c1O)cc(cc2)C(=O)O

InChI 1/C17H12N2O5/c1-9(18-24)10-2-5-12(6-3-10)19-15(20)13-7-4-11(17(22)23)8-14(13)16(19)21/h2-8,20-21H,1H2,(H,22,23)/p-1/fC17H11N2O5/q-1

InChI_3D 1S/C17H12N2O5/c1-9(18-24)10-2-5-12(6-3-10)19-15(20)13-7-4-11(17(22)23)8-14(13)16(19)21/h2-8,20-21H,1H2,(H,22,23)

AuxInfo 1/1/N:17,3,4,2,5,6,1,7,15,10,11,12,8,9,13,14,16,18,19,20,21,22,23,24/E:(2,3)(5,6)(22,23)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNOOOO-OHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7s8;s3d4;s2d7;s5d6;d8;d9;s10;s11;d15;s15;s12s13s14;s13;s14;d16;s16;d18;s1;s2;s3;s4;s5;s6;s7;s17;s17;s20;s21;/rC:.868,.5079,0;;5.7987,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;0,-1.0058,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;8.0462,-.5033,0;-.8653,-1.507,0;8.5463,-1.3693,0;8.5461,.3627,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;-.8639,-2.507,0;9.5461,.3628,0;.868,1.0079,0;-.4337,.2487,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;.8677,-2.0037,0;9.0463,-1.3693,0;8.2963,-1.8023,0;2.6683,1.6336,0;3.4918,-2.3735,0;

Duplicates CHEMBL5199772_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t1.sdf

Formula	C₁₇H₁₁N₂O₅
MW	323.28
InChIKey	FTPWWWXGKCVNGT-WGNQCAEONA-M
Entry_Date	2023-10-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.477
PSA	112.12
MR	89.1093
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.48886
PM7_Total_Energy_ev	-4082.24204
PM7_Electronic_Energy_ev	-27334.46974
PM7_Dipole_Debye	30.76126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.798
PM7_LUMO_Energy_ev	-0.17
PM7_COSMO_Area_square_ang	322.32
PM7_COSMO_Volue_cubic_ang	354.92
PM7_Electron_Affinity_ev	0.17
PM7_Ionization_Energy_ev	4.798
PM7_Energy_Gap_ev	4.628
PM7_Global_Hardness_ev	2.314
PM7_Global_Softness_ev	0.43215211754537597
PM7_Chemical_Potential_ev	-2.484
PM7_Electronigativity_ev	2.484
PM7_Back_Donation_Energy_ev	-0.5785
PM7_Electrophilicity_ev	1.3332445980985306
OPENEYE_Name	1,3-dihydroxy-2-[4-(1-nitrosovinyl)phenyl]isoindole-5-carboxylate
SMILES	c1cc(cc2c1c(n(c2O)c3ccc(cc3)C(=C)N=O)O)C(=O)[O-]
Canonical_SMILES	O=NC(=C)c1ccc(cc1)n1c(O)c2c(c1O)cc(cc2)C(=O)O
InChI	1/C17H12N2O5/c1-9(18-24)10-2-5-12(6-3-10)19-15(20)13-7-4-11(17(22)23)8-14(13)16(19)21/h2-8,20-21H,1H2,(H,22,23)/p-1/fC17H11N2O5/q-1
InChI_3D	1S/C17H12N2O5/c1-9(18-24)10-2-5-12(6-3-10)19-15(20)13-7-4-11(17(22)23)8-14(13)16(19)21/h2-8,20-21H,1H2,(H,22,23)
AuxInfo	1/1/N:17,3,4,2,5,6,1,7,15,10,11,12,8,9,13,14,16,18,19,20,21,22,23,24/E:(2,3)(5,6)(22,23)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNOOOO-OHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7s8;s3d4;s2d7;s5d6;d8;d9;s10;s11;d15;s15;s12s13s14;s13;s14;d16;s16;d18;s1;s2;s3;s4;s5;s6;s7;s17;s17;s20;s21;/rC:.868,.5079,0;;5.7987,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;0,-1.0058,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;8.0462,-.5033,0;-.8653,-1.507,0;8.5463,-1.3693,0;8.5461,.3627,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;-.8639,-2.507,0;9.5461,.3628,0;.868,1.0079,0;-.4337,.2487,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;.8677,-2.0037,0;9.0463,-1.3693,0;8.2963,-1.8023,0;2.6683,1.6336,0;3.4918,-2.3735,0;
Duplicates	CHEMBL5199772_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t1.sdf