CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1127_t0 (268)

Formula C₁₃H₁₀O₄

MW 230.22

InChIKey XWPYRLHJCKHRRG-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 1.7217

PSA 74.6

MR 61.6826

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.85399

PM7_Total_Energy_ev -2912.03198

PM7_Electronic_Energy_ev -16666.17781

PM7_Dipole_Debye 1.78455

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -1.537

PM7_COSMO_Area_square_ang 250.94

PM7_COSMO_Volue_cubic_ang 262.05

PM7_Electron_Affinity_ev 1.537

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -5.328

PM7_Electronigativity_ev 5.328

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 3.7440759694012136

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

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

Canonical_SMILES OC(=O)/C(=CC=C1/C(=O)Cc2c1cccc2)/O

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

InChI_3D 1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)/b10-5-,11-6+

AuxInfo 1/1/N:2,1,4,3,9,10,13,6,5,7,11,8,12,16,14,15,17/E:(16,17)/F:2,1,4,3,9,10,13,6,5,7,11,8,12,16,14,17,15/rA:27nCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;w7;s9;w10;s11;s6s8;d8;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;3.0028,-1.2637,0;3.9809,-1.4716,0;4.2899,-2.4227,0;5.268,-2.6307,0;2.6938,1.3168,0;4.2858,.5023,0;5.577,-3.5817,0;3.6207,-3.1658,0;5.9372,-1.8876,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.6682,-1.6352,0;4.3155,-1.1001,0;2.4905,1.7736,0;3.1268,1.5668,0;3.7752,-3.6414,0;6.4263,-1.9915,0;

Duplicates ChEBI1127_t0;ChEBI19609_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1127_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1127_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1127_t0.sdf

Formula	C₁₃H₁₀O₄
MW	230.22
InChIKey	XWPYRLHJCKHRRG-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	1.7217
PSA	74.6
MR	61.6826
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.85399
PM7_Total_Energy_ev	-2912.03198
PM7_Electronic_Energy_ev	-16666.17781
PM7_Dipole_Debye	1.78455
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-1.537
PM7_COSMO_Area_square_ang	250.94
PM7_COSMO_Volue_cubic_ang	262.05
PM7_Electron_Affinity_ev	1.537
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-5.328
PM7_Electronigativity_ev	5.328
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	3.7440759694012136
OPENEYE_Name	(~{E},4~{Z})-2-hydroxy-4-(2-oxoindan-1-ylidene)but-2-enoic acid
SMILES	c1ccc2c(c1)C(=CC=C(C(=O)O)O)C(=O)C2
Canonical_SMILES	OC(=O)/C(=CC=C1/C(=O)Cc2c1cccc2)/O
InChI	1/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)/f/h16H
InChI_3D	1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)/b10-5-,11-6+
AuxInfo	1/1/N:2,1,4,3,9,10,13,6,5,7,11,8,12,16,14,15,17/E:(16,17)/F:2,1,4,3,9,10,13,6,5,7,11,8,12,16,14,17,15/rA:27nCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;w7;s9;w10;s11;s6s8;d8;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;3.0028,-1.2637,0;3.9809,-1.4716,0;4.2899,-2.4227,0;5.268,-2.6307,0;2.6938,1.3168,0;4.2858,.5023,0;5.577,-3.5817,0;3.6207,-3.1658,0;5.9372,-1.8876,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.6682,-1.6352,0;4.3155,-1.1001,0;2.4905,1.7736,0;3.1268,1.5668,0;3.7752,-3.6414,0;6.4263,-1.9915,0;
Duplicates	ChEBI1127_t0;ChEBI19609_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1127_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1127_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1127_t0.sdf