CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1126_t0 (266)

Formula C₁₃H₁₀O₄

MW 230.22

InChIKey MZXLUQGYWMMWCS-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.8783

PSA 74.6

MR 61.1121

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.11087

PM7_Total_Energy_ev -2911.85148

PM7_Electronic_Energy_ev -16471.2606

PM7_Dipole_Debye 5.02152

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev -1.393

PM7_COSMO_Area_square_ang 252.29

PM7_COSMO_Volue_cubic_ang 258.54

PM7_Electron_Affinity_ev 1.393

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -5.4675

PM7_Electronigativity_ev 5.4675

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 3.6683711191557244

OPENEYE_Name (~{Z},4~{Z})-2-hydroxy-4-(1-oxoindan-2-ylidene)but-2-enoic acid

SMILES c1ccc2c(c1)C(=O)C(=CC=C(C(=O)O)O)C2

Canonical_SMILES OC(=O)/C(=C/C=C1/Cc2c(C1=O)cccc2)/O

InChI 1/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/f/h16H

InChI_3D 1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/b9-5-,11-6-

AuxInfo 1/1/N:2,1,4,3,9,10,13,6,8,5,11,7,12,16,14,15,17/E:(16,17)/F:2,1,4,3,9,10,13,6,8,5,11,7,12,16,14,17,15/rA:27nCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;w8;s9;w10;s11;s6s8;d7;d12;s11;s12;s1;s2;s3;s4;s9;s10;s13;s13;s16;s17;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;4.7857,1.3683,0;5.7857,1.3684,0;6.2857,2.2344,0;2.6938,1.3168,0;3.0028,-1.2637,0;7.2857,2.2345,0;6.2858,.5024,0;5.7856,3.1004,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.5358,.0693,0;4.5357,1.8013,0;2.4905,1.7736,0;3.1268,1.5668,0;6.7858,.5024,0;6.0356,3.5334,0;

Duplicates ChEBI1126_t0;ChEBI19608_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1126_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1126_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1126_t0.sdf

Formula	C₁₃H₁₀O₄
MW	230.22
InChIKey	MZXLUQGYWMMWCS-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.8783
PSA	74.6
MR	61.1121
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.11087
PM7_Total_Energy_ev	-2911.85148
PM7_Electronic_Energy_ev	-16471.2606
PM7_Dipole_Debye	5.02152
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	-1.393
PM7_COSMO_Area_square_ang	252.29
PM7_COSMO_Volue_cubic_ang	258.54
PM7_Electron_Affinity_ev	1.393
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-5.4675
PM7_Electronigativity_ev	5.4675
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	3.6683711191557244
OPENEYE_Name	(~{Z},4~{Z})-2-hydroxy-4-(1-oxoindan-2-ylidene)but-2-enoic acid
SMILES	c1ccc2c(c1)C(=O)C(=CC=C(C(=O)O)O)C2
Canonical_SMILES	OC(=O)/C(=C/C=C1/Cc2c(C1=O)cccc2)/O
InChI	1/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/f/h16H
InChI_3D	1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/b9-5-,11-6-
AuxInfo	1/1/N:2,1,4,3,9,10,13,6,8,5,11,7,12,16,14,15,17/E:(16,17)/F:2,1,4,3,9,10,13,6,8,5,11,7,12,16,14,17,15/rA:27nCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;w8;s9;w10;s11;s6s8;d7;d12;s11;s12;s1;s2;s3;s4;s9;s10;s13;s13;s16;s17;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;4.7857,1.3683,0;5.7857,1.3684,0;6.2857,2.2344,0;2.6938,1.3168,0;3.0028,-1.2637,0;7.2857,2.2345,0;6.2858,.5024,0;5.7856,3.1004,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.5358,.0693,0;4.5357,1.8013,0;2.4905,1.7736,0;3.1268,1.5668,0;6.7858,.5024,0;6.0356,3.5334,0;
Duplicates	ChEBI1126_t0;ChEBI19608_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1126_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1126_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1126_t0.sdf