CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1277 (310)

Formula C₁₁H₁₂O₆

MW 240.21

InChIKey QJYRAJSESKVEAE-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP -0.0218

PSA 111.9

MR 56.8344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.23965

PM7_Total_Energy_ev -3284.9434

PM7_Electronic_Energy_ev -19251.42431

PM7_Dipole_Debye 3.50165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.948

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 249.34

PM7_COSMO_Volue_cubic_ang 270.25

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.948

PM7_Energy_Gap_ev 8.819

PM7_Global_Hardness_ev 4.4095

PM7_Global_Softness_ev 0.22678308198208413

PM7_Chemical_Potential_ev -5.5385

PM7_Electronigativity_ev 5.5385

PM7_Back_Donation_Energy_ev -1.102375

PM7_Electrophilicity_ev 3.478283507200363

OPENEYE_Name (1~{S},6~{R})-2-(3-carboxypropanoyl)-6-hydroxy-cyclohexa-2,4-diene-1-carboxylic acid

SMILES C1=CC(C(C(=C1)C(=O)CCC(=O)O)C(=O)O)O

Canonical_SMILES OC(=O)CCC(=O)C1=CC=C[C@H]([C@H]1C(=O)O)O

InChI 1/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10+/m1/s1

AuxInfo 1/1/N:1,2,3,10,11,4,5,8,7,9,6,12,17,14,16,13,15/E:(14,15)(16,17)/F:1,2,3,10,11,4,5,8,7,9,6,12,17,16,14,15,13/rA:29cCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;s3;s4s6s8;s5;s7s10;d5;d6;d7;s6;s7;s8;s1;s2;s3;s8;s9;s10;s10;s11;s11;s15;s16;s17;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.8675,3.2629,0;2.0807,1.9435,0;-1.7306,4.7629,0;1.735,0,0;1.735,1.0052,0;.0015,3.7629,0;-.8646,4.2629,0;1.7335,3.7629,0;1.4409,2.7121,0;-1.7306,5.7629,0;3.0662,2.1133,0;-2.5966,4.2629,0;3.4587,.3022,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;-.2485,3.3299,0;.2515,4.1959,0;-.6146,4.6959,0;-1.1146,3.8299,0;3.2391,2.5825,0;-3.0296,4.5129,0;3.7797,-.0811,0;

Duplicates ChEBI1277;ChEBI39564

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1277.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1277.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1277.sdf

Formula	C₁₁H₁₂O₆
MW	240.21
InChIKey	QJYRAJSESKVEAE-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	-0.0218
PSA	111.9
MR	56.8344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.23965
PM7_Total_Energy_ev	-3284.9434
PM7_Electronic_Energy_ev	-19251.42431
PM7_Dipole_Debye	3.50165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.948
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	249.34
PM7_COSMO_Volue_cubic_ang	270.25
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.948
PM7_Energy_Gap_ev	8.819
PM7_Global_Hardness_ev	4.4095
PM7_Global_Softness_ev	0.22678308198208413
PM7_Chemical_Potential_ev	-5.5385
PM7_Electronigativity_ev	5.5385
PM7_Back_Donation_Energy_ev	-1.102375
PM7_Electrophilicity_ev	3.478283507200363
OPENEYE_Name	(1~{S},6~{R})-2-(3-carboxypropanoyl)-6-hydroxy-cyclohexa-2,4-diene-1-carboxylic acid
SMILES	C1=CC(C(C(=C1)C(=O)CCC(=O)O)C(=O)O)O
Canonical_SMILES	OC(=O)CCC(=O)C1=CC=C[C@H]([C@H]1C(=O)O)O
InChI	1/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10+/m1/s1
AuxInfo	1/1/N:1,2,3,10,11,4,5,8,7,9,6,12,17,14,16,13,15/E:(14,15)(16,17)/F:1,2,3,10,11,4,5,8,7,9,6,12,17,16,14,15,13/rA:29cCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;s3;s4s6s8;s5;s7s10;d5;d6;d7;s6;s7;s8;s1;s2;s3;s8;s9;s10;s10;s11;s11;s15;s16;s17;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.8675,3.2629,0;2.0807,1.9435,0;-1.7306,4.7629,0;1.735,0,0;1.735,1.0052,0;.0015,3.7629,0;-.8646,4.2629,0;1.7335,3.7629,0;1.4409,2.7121,0;-1.7306,5.7629,0;3.0662,2.1133,0;-2.5966,4.2629,0;3.4587,.3022,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;-.2485,3.3299,0;.2515,4.1959,0;-.6146,4.6959,0;-1.1146,3.8299,0;3.2391,2.5825,0;-3.0296,4.5129,0;3.7797,-.0811,0;
Duplicates	ChEBI1277;ChEBI39564
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1277.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1277.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1277.sdf