CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17582 (6481)

Formula C₁₀H₁₀O₆

MW 226.19

InChIKey NTGWPRCCOQCMGE-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP -0.0884

PSA 104.06

MR 52.4384

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.47535

PM7_Total_Energy_ev -3133.83398

PM7_Electronic_Energy_ev -17772.49331

PM7_Dipole_Debye 0.99635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.036

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 232.58

PM7_COSMO_Volue_cubic_ang 250.7

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 10.036

PM7_Energy_Gap_ev 8.857

PM7_Global_Hardness_ev 4.4285

PM7_Global_Softness_ev 0.2258100937111889

PM7_Chemical_Potential_ev -5.6075

PM7_Electronigativity_ev 5.6075

PM7_Back_Donation_Energy_ev -1.107125

PM7_Electrophilicity_ev 3.5501926442361973

OPENEYE_Name (5~{S},6~{S})-5-(1-carboxyvinyloxy)-6-hydroxy-cyclohexa-1,3-diene-1-carboxylic acid

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

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

InChI 1/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1

AuxInfo 1/1/N:5,1,2,3,7,4,9,10,8,6,15,12,14,11,13,16/E:(12,13)(14,15)/F:5,1,2,3,7,4,9,10,8,6,15,14,12,13,11,16/rA:26cCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:s1;d1;d2;;s4;d5;s7;s3;s4s9;d6;d8;s6;s8;s10;s7s9;s1;s2;s3;s5;s5;s9;s10;s13;s14;s15;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;3.7578,-1.4038,0;.8675,2.5129,0;4.1008,-.4644,0;5.0857,-.2918,0;1.735,0,0;1.735,1.0052,0;1.7335,3.0129,0;5.4287,.6476,0;.0015,3.0129,0;5.7278,-1.0584,0;2.0807,1.9435,0;3.4587,.3022,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;4.0788,-1.7871,0;3.2653,-1.4902,0;1.9051,-.4702,0;2.2272,.9174,0;.0015,3.5129,0;6.2203,-.9721,0;2.5735,2.0284,0;

Duplicates ChEBI17582

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17582.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17582.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17582.sdf

Formula	C₁₀H₁₀O₆
MW	226.19
InChIKey	NTGWPRCCOQCMGE-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	-0.0884
PSA	104.06
MR	52.4384
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.47535
PM7_Total_Energy_ev	-3133.83398
PM7_Electronic_Energy_ev	-17772.49331
PM7_Dipole_Debye	0.99635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.036
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	232.58
PM7_COSMO_Volue_cubic_ang	250.7
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	10.036
PM7_Energy_Gap_ev	8.857
PM7_Global_Hardness_ev	4.4285
PM7_Global_Softness_ev	0.2258100937111889
PM7_Chemical_Potential_ev	-5.6075
PM7_Electronigativity_ev	5.6075
PM7_Back_Donation_Energy_ev	-1.107125
PM7_Electrophilicity_ev	3.5501926442361973
OPENEYE_Name	(5~{S},6~{S})-5-(1-carboxyvinyloxy)-6-hydroxy-cyclohexa-1,3-diene-1-carboxylic acid
SMILES	C1=CC(C(C(=C1)C(=O)O)O)OC(=C)C(=O)O
Canonical_SMILES	C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O
InChI	1/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
AuxInfo	1/1/N:5,1,2,3,7,4,9,10,8,6,15,12,14,11,13,16/E:(12,13)(14,15)/F:5,1,2,3,7,4,9,10,8,6,15,14,12,13,11,16/rA:26cCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:s1;d1;d2;;s4;d5;s7;s3;s4s9;d6;d8;s6;s8;s10;s7s9;s1;s2;s3;s5;s5;s9;s10;s13;s14;s15;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;3.7578,-1.4038,0;.8675,2.5129,0;4.1008,-.4644,0;5.0857,-.2918,0;1.735,0,0;1.735,1.0052,0;1.7335,3.0129,0;5.4287,.6476,0;.0015,3.0129,0;5.7278,-1.0584,0;2.0807,1.9435,0;3.4587,.3022,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;4.0788,-1.7871,0;3.2653,-1.4902,0;1.9051,-.4702,0;2.2272,.9174,0;.0015,3.5129,0;6.2203,-.9721,0;2.5735,2.0284,0;
Duplicates	ChEBI17582
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17582.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17582.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17582.sdf