CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193062 (106506)

Formula C₁₄H₁₀O₆

MW 274.23

InChIKey KKACYWFPFLWVTP-HKAMKXEANA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.754

PSA 118.22

MR 71.3975

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.74239

PM7_Total_Energy_ev -3627.78051

PM7_Electronic_Energy_ev -22887.10284

PM7_Dipole_Debye 3.43957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.356

PM7_LUMO_Energy_ev 6.904

PM7_COSMO_Area_square_ang 266.14

PM7_COSMO_Volue_cubic_ang 298.44

PM7_Electron_Affinity_ev -6.904

PM7_Ionization_Energy_ev 1.356

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev 2.774

PM7_Electronigativity_ev -2.774

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 0.9316072639225181

OPENEYE_Name 2-(2,4-dihydroxy-6-oxido-benzoyl)-5-hydroxy-3-methyl-phenolate

SMILES c1c(c(c(cc1O)[O-])C(=O)c2c(cc(cc2O)O)[O-])C

Canonical_SMILES Oc1cc(C)c(c(c1)O)C(=O)c1c(O)cc(cc1O)O

InChI 1/C14H12O6/c1-6-2-7(15)3-9(17)12(6)14(20)13-10(18)4-8(16)5-11(13)19/h2-5,15-19H,1H3/p-2/fC14H10O6/h17-18h/q-2

InChI_3D 1S/C14H12O6/c1-6-2-7(15)3-9(17)12(6)14(20)13-10(18)4-8(16)5-11(13)19/h2-5,15-19H,1H3

AuxInfo 1/1/N:14,1,2,3,4,7,10,11,8,9,12,5,6,13,18,19,15,16,20,17/E:(4,5)(10,11)(18,19)/F:m/rA:30nCCCCCCCCCCCCCCO-O-OOOOHHHHHHHHHH/rB:;;;;;d1s5;s2d5;d3s6;s1d2;s3d4;s4d6;s5s6;s7;s8;s9;d13;s10;s11;s12;s1;s2;s3;s4;s14;s14;s14;s18;s19;s20;/rC:-.8675,1.5027,0;.8675,1.5027,0;3.2507,-2.6198,0;2.3875,-4.125,0;;1.5155,-2.625,0;-.8675,.4975,0;.8675,.4975,0;2.3846,-2.1198,0;0,2.0104,0;3.2565,-3.6198,0;1.5126,-3.6301,0;0,-1.75,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3831,-1.1198,0;-.866,-2.25,0;0,3.0104,0;4.1247,-4.116,0;.648,-4.1327,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6829,-2.3685,0;2.3904,-4.625,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-.433,3.2604,0;4.1269,-4.616,0;.2143,-3.884,0;

Duplicates ChEBI193062

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193062.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193062.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193062.sdf

Formula	C₁₄H₁₀O₆
MW	274.23
InChIKey	KKACYWFPFLWVTP-HKAMKXEANA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.754
PSA	118.22
MR	71.3975
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.74239
PM7_Total_Energy_ev	-3627.78051
PM7_Electronic_Energy_ev	-22887.10284
PM7_Dipole_Debye	3.43957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.356
PM7_LUMO_Energy_ev	6.904
PM7_COSMO_Area_square_ang	266.14
PM7_COSMO_Volue_cubic_ang	298.44
PM7_Electron_Affinity_ev	-6.904
PM7_Ionization_Energy_ev	1.356
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	2.774
PM7_Electronigativity_ev	-2.774
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	0.9316072639225181
OPENEYE_Name	2-(2,4-dihydroxy-6-oxido-benzoyl)-5-hydroxy-3-methyl-phenolate
SMILES	c1c(c(c(cc1O)[O-])C(=O)c2c(cc(cc2O)O)[O-])C
Canonical_SMILES	Oc1cc(C)c(c(c1)O)C(=O)c1c(O)cc(cc1O)O
InChI	1/C14H12O6/c1-6-2-7(15)3-9(17)12(6)14(20)13-10(18)4-8(16)5-11(13)19/h2-5,15-19H,1H3/p-2/fC14H10O6/h17-18h/q-2
InChI_3D	1S/C14H12O6/c1-6-2-7(15)3-9(17)12(6)14(20)13-10(18)4-8(16)5-11(13)19/h2-5,15-19H,1H3
AuxInfo	1/1/N:14,1,2,3,4,7,10,11,8,9,12,5,6,13,18,19,15,16,20,17/E:(4,5)(10,11)(18,19)/F:m/rA:30nCCCCCCCCCCCCCCO-O-OOOOHHHHHHHHHH/rB:;;;;;d1s5;s2d5;d3s6;s1d2;s3d4;s4d6;s5s6;s7;s8;s9;d13;s10;s11;s12;s1;s2;s3;s4;s14;s14;s14;s18;s19;s20;/rC:-.8675,1.5027,0;.8675,1.5027,0;3.2507,-2.6198,0;2.3875,-4.125,0;;1.5155,-2.625,0;-.8675,.4975,0;.8675,.4975,0;2.3846,-2.1198,0;0,2.0104,0;3.2565,-3.6198,0;1.5126,-3.6301,0;0,-1.75,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3831,-1.1198,0;-.866,-2.25,0;0,3.0104,0;4.1247,-4.116,0;.648,-4.1327,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6829,-2.3685,0;2.3904,-4.625,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-.433,3.2604,0;4.1269,-4.616,0;.2143,-3.884,0;
Duplicates	ChEBI193062
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193062.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193062.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193062.sdf