CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199772_t0 (2542767)

Formula C₁₇H₁₂N₂O₅

MW 324.29

InChIKey SZZXVQKRAXQCBO-QWOVJGMINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.4486

PSA 107.27

MR 88.1058

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.98633

PM7_Total_Energy_ev -4097.17475

PM7_Electronic_Energy_ev -27389.66587

PM7_Dipole_Debye 1.0622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.327

PM7_LUMO_Energy_ev -2.085

PM7_COSMO_Area_square_ang 324.69

PM7_COSMO_Volue_cubic_ang 350.45

PM7_Electron_Affinity_ev 2.085

PM7_Ionization_Energy_ev 9.327

PM7_Energy_Gap_ev 7.242

PM7_Global_Hardness_ev 3.621

PM7_Global_Softness_ev 0.27616680475006905

PM7_Chemical_Potential_ev -5.706

PM7_Electronigativity_ev 5.706

PM7_Back_Donation_Energy_ev -0.90525

PM7_Electrophilicity_ev 4.495779618889809

OPENEYE_Name 2-[4-[(~{E})-~{N}-hydroxy-~{C}-methyl-carbonimidoyl]phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid

SMILES c1cc(cc2c1C(=O)N(C2=O)c3ccc(cc3)C(=NO)C)C(=O)O

Canonical_SMILES O/N=C(/c1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)C

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/h2-8,24H,1H3,(H,22,23)/f/h22H

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/h2-8,24H,1H3,(H,22,23)/b18-9+

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:17,3,4,2,5,6,1,7,15,10,11,12,8,9,13,14,16,18,19,20,21,23,22,24/E:(2,3)(5,6)/rA:36nCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s3d4;s2d7;s5d6;s8;s9;s10;s11;s15;w15;s12s13s14;d13;d14;d16;s16;s18;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s23;s24;/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;8.5461,.3627,0;8.5463,-1.3693,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;-.8639,-2.507,0;9.5463,-1.3693,0;.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;8.1131,.6127,0;8.9792,.1128,0;8.7961,.7958,0;-1.2966,-2.7576,0;9.7963,-1.8023,0;

Duplicates CHEMBL5199772_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t0.sdf

Formula	C₁₇H₁₂N₂O₅
MW	324.29
InChIKey	SZZXVQKRAXQCBO-QWOVJGMINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.4486
PSA	107.27
MR	88.1058
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.98633
PM7_Total_Energy_ev	-4097.17475
PM7_Electronic_Energy_ev	-27389.66587
PM7_Dipole_Debye	1.0622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.327
PM7_LUMO_Energy_ev	-2.085
PM7_COSMO_Area_square_ang	324.69
PM7_COSMO_Volue_cubic_ang	350.45
PM7_Electron_Affinity_ev	2.085
PM7_Ionization_Energy_ev	9.327
PM7_Energy_Gap_ev	7.242
PM7_Global_Hardness_ev	3.621
PM7_Global_Softness_ev	0.27616680475006905
PM7_Chemical_Potential_ev	-5.706
PM7_Electronigativity_ev	5.706
PM7_Back_Donation_Energy_ev	-0.90525
PM7_Electrophilicity_ev	4.495779618889809
OPENEYE_Name	2-[4-[(~{E})-~{N}-hydroxy-~{C}-methyl-carbonimidoyl]phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES	c1cc(cc2c1C(=O)N(C2=O)c3ccc(cc3)C(=NO)C)C(=O)O
Canonical_SMILES	O/N=C(/c1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)C
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/h2-8,24H,1H3,(H,22,23)/f/h22H
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/h2-8,24H,1H3,(H,22,23)/b18-9+
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:17,3,4,2,5,6,1,7,15,10,11,12,8,9,13,14,16,18,19,20,21,23,22,24/E:(2,3)(5,6)/rA:36nCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s3d4;s2d7;s5d6;s8;s9;s10;s11;s15;w15;s12s13s14;d13;d14;d16;s16;s18;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s23;s24;/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;8.5461,.3627,0;8.5463,-1.3693,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;-.8639,-2.507,0;9.5463,-1.3693,0;.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;8.1131,.6127,0;8.9792,.1128,0;8.7961,.7958,0;-1.2966,-2.7576,0;9.7963,-1.8023,0;
Duplicates	CHEMBL5199772_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t0.sdf