CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49070 (14167)

Formula C₉H₁₀O₄

MW 182.18

InChIKey AEUBLTTWYCDTGM-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP -0.1548

PSA 77.76

MR 45.9364

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.48867

PM7_Total_Energy_ev -2420.64643

PM7_Electronic_Energy_ev -12379.94984

PM7_Dipole_Debye 4.80822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 207.07

PM7_COSMO_Volue_cubic_ang 211.01

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -5.3925

PM7_Electronigativity_ev 5.3925

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 3.5268715888417224

OPENEYE_Name (~{E})-3-[(5~{R},6~{S})-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid

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

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

InChI 1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/f/h11H

InChI_3D 1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/b5-4+/t7-,9+/m1/s1

AuxInfo 1/1/N:1,2,3,5,6,4,8,7,9,12,10,11,13/E:(11,12)/F:1,2,3,5,6,4,8,7,9,12,11,10,13/rA:23cCCCCCCCCCOOOOHHHHHHHHHH/rB:s1;d1;d2;s4;w5;s6;s3;s4s8;d7;s7;s8;s9;s1;s2;s3;s5;s6;s8;s9;s11;s12;s13;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.8675,2.5129,0;.0015,3.0129,0;.0015,4.0129,0;1.735,0,0;1.735,1.0052,0;.8675,4.5129,0;-.8646,4.5129,0;3.4587,.3022,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.3005,2.7629,0;-.4315,2.7629,0;1.9051,-.4702,0;2.2272,.9174,0;-.8646,5.0129,0;3.7797,-.0811,0;2.5735,2.0284,0;

Duplicates ChEBI49070;ChEBI49071;ChEBI61462;ChEBI62195

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49070.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49070.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49070.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	AEUBLTTWYCDTGM-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	-0.1548
PSA	77.76
MR	45.9364
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.48867
PM7_Total_Energy_ev	-2420.64643
PM7_Electronic_Energy_ev	-12379.94984
PM7_Dipole_Debye	4.80822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	207.07
PM7_COSMO_Volue_cubic_ang	211.01
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-5.3925
PM7_Electronigativity_ev	5.3925
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	3.5268715888417224
OPENEYE_Name	(~{E})-3-[(5~{R},6~{S})-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid
SMILES	C1=CC(C(C(=C1)C=CC(=O)O)O)O
Canonical_SMILES	OC(=O)/C=C/C1=CC=C[C@H]([C@H]1O)O
InChI	1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/f/h11H
InChI_3D	1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/b5-4+/t7-,9+/m1/s1
AuxInfo	1/1/N:1,2,3,5,6,4,8,7,9,12,10,11,13/E:(11,12)/F:1,2,3,5,6,4,8,7,9,12,11,10,13/rA:23cCCCCCCCCCOOOOHHHHHHHHHH/rB:s1;d1;d2;s4;w5;s6;s3;s4s8;d7;s7;s8;s9;s1;s2;s3;s5;s6;s8;s9;s11;s12;s13;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.8675,2.5129,0;.0015,3.0129,0;.0015,4.0129,0;1.735,0,0;1.735,1.0052,0;.8675,4.5129,0;-.8646,4.5129,0;3.4587,.3022,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.3005,2.7629,0;-.4315,2.7629,0;1.9051,-.4702,0;2.2272,.9174,0;-.8646,5.0129,0;3.7797,-.0811,0;2.5735,2.0284,0;
Duplicates	ChEBI49070;ChEBI49071;ChEBI61462;ChEBI62195
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49070.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49070.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49070.sdf