CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189223 (103468)

Formula C₁₆H₁₁NO₄

MW 281.27

InChIKey ZUWJKVVWOLYFRK-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.1189

PSA 74.68

MR 78.1673

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.7824

PM7_Total_Energy_ev -3480.7228

PM7_Electronic_Energy_ev -22871.55269

PM7_Dipole_Debye 3.65618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.105

PM7_LUMO_Energy_ev -1.534

PM7_COSMO_Area_square_ang 287.16

PM7_COSMO_Volue_cubic_ang 317.68

PM7_Electron_Affinity_ev 1.534

PM7_Ionization_Energy_ev 10.105

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -5.8195

PM7_Electronigativity_ev 5.8195

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 3.9512985940963716

OPENEYE_Name 3-[(1,3-dioxoisoindolin-2-yl)methyl]benzoic acid

SMILES c1ccc2c(c1)C(=O)N(C2=O)Cc3cccc(c3)C(=O)O

Canonical_SMILES OC(=O)c1cccc(c1)CN1C(=O)c2c(C1=O)cccc2

InChI 1/C16H11NO4/c18-14-12-6-1-2-7-13(12)15(19)17(14)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,20,21)/f/h20H

InChI_3D 1S/C16H11NO4/c18-14-12-6-1-2-7-13(12)15(19)17(14)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,20,21)

AuxInfo 1/1/N:1,2,3,7,6,4,5,8,16,12,11,9,10,13,14,15,17,18,19,20,21/E:(1,2)(6,7)(12,13)(14,15)(18,19)(20,21)/F:1,2,3,7,6,4,5,8,16,12,11,9,10,13,14,15,17,18,19,21,20/E:(1,2)(6,7)(12,13)(14,15)(18,19)/rA:32nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;s9;s10;s11;s12;s13s14s16;d13;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s21;/rC:;0,-1.0058,0;6.7988,-1.3709,0;.868,.5079,0;.868,-1.5037,0;7.2962,-.5034,0;5.7936,-1.371,0;5.7934,.364,0;1.736,0,0;1.736,-1.0071,0;6.7986,.3641,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;7.2999,1.2294,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.2999,1.228,0;6.8011,2.0962,0;-.4337,.2487,0;-.4327,-1.2564,0;7.0494,-1.8035,0;.868,1.0079,0;.8677,-2.0037,0;7.7962,-.5033,0;5.5449,-1.8047,0;5.5447,.7978,0;4.2858,-1.0035,0;4.2858,-.0035,0;7.0517,2.5288,0;

Duplicates ChEBI189223

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189223.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189223.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189223.sdf

Formula	C₁₆H₁₁NO₄
MW	281.27
InChIKey	ZUWJKVVWOLYFRK-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.1189
PSA	74.68
MR	78.1673
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.7824
PM7_Total_Energy_ev	-3480.7228
PM7_Electronic_Energy_ev	-22871.55269
PM7_Dipole_Debye	3.65618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.105
PM7_LUMO_Energy_ev	-1.534
PM7_COSMO_Area_square_ang	287.16
PM7_COSMO_Volue_cubic_ang	317.68
PM7_Electron_Affinity_ev	1.534
PM7_Ionization_Energy_ev	10.105
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-5.8195
PM7_Electronigativity_ev	5.8195
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	3.9512985940963716
OPENEYE_Name	3-[(1,3-dioxoisoindolin-2-yl)methyl]benzoic acid
SMILES	c1ccc2c(c1)C(=O)N(C2=O)Cc3cccc(c3)C(=O)O
Canonical_SMILES	OC(=O)c1cccc(c1)CN1C(=O)c2c(C1=O)cccc2
InChI	1/C16H11NO4/c18-14-12-6-1-2-7-13(12)15(19)17(14)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,20,21)/f/h20H
InChI_3D	1S/C16H11NO4/c18-14-12-6-1-2-7-13(12)15(19)17(14)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,20,21)
AuxInfo	1/1/N:1,2,3,7,6,4,5,8,16,12,11,9,10,13,14,15,17,18,19,20,21/E:(1,2)(6,7)(12,13)(14,15)(18,19)(20,21)/F:1,2,3,7,6,4,5,8,16,12,11,9,10,13,14,15,17,18,19,21,20/E:(1,2)(6,7)(12,13)(14,15)(18,19)/rA:32nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;s9;s10;s11;s12;s13s14s16;d13;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s21;/rC:;0,-1.0058,0;6.7988,-1.3709,0;.868,.5079,0;.868,-1.5037,0;7.2962,-.5034,0;5.7936,-1.371,0;5.7934,.364,0;1.736,0,0;1.736,-1.0071,0;6.7986,.3641,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;7.2999,1.2294,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.2999,1.228,0;6.8011,2.0962,0;-.4337,.2487,0;-.4327,-1.2564,0;7.0494,-1.8035,0;.868,1.0079,0;.8677,-2.0037,0;7.7962,-.5033,0;5.5449,-1.8047,0;5.5447,.7978,0;4.2858,-1.0035,0;4.2858,-.0035,0;7.0517,2.5288,0;
Duplicates	ChEBI189223
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189223.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189223.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189223.sdf