CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193114 (106534)

Formula C₁₇H₁₁O₇

MW 327.27

InChIKey FSDFCUAREMOFMW-PULCTSMYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 2.376

PSA 127.45

MR 84.5938

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.94477

PM7_Total_Energy_ev -4304.65408

PM7_Electronic_Energy_ev -27938.27506

PM7_Dipole_Debye 5.89391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.947

PM7_LUMO_Energy_ev 2.086

PM7_COSMO_Area_square_ang 323.88

PM7_COSMO_Volue_cubic_ang 349.91

PM7_Electron_Affinity_ev -2.086

PM7_Ionization_Energy_ev 4.947

PM7_Energy_Gap_ev 7.033

PM7_Global_Hardness_ev 3.5165

PM7_Global_Softness_ev 0.28437366699843597

PM7_Chemical_Potential_ev -1.4305

PM7_Electronigativity_ev 1.4305

PM7_Back_Donation_Energy_ev -0.879125

PM7_Electrophilicity_ev 0.2909612185411631

OPENEYE_Name (2~{Z})-4-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylene]-5-oxo-furan-3-olate

SMILES c1cc(c(cc1C2=C(C(=Cc3ccc(c(c3)O)O)OC2=O)[O-])O)O

Canonical_SMILES O=C1O/C(=Cc2ccc(c(c2)O)O)/C(=C1c1ccc(c(c1)O)O)O

InChI 1/C17H12O7/c18-10-3-1-8(5-12(10)20)6-14-16(22)15(17(23)24-14)9-2-4-11(19)13(21)7-9/h1-7,18-22H/p-1/fC17H11O7/h22h/q-1

InChI_3D 1S/C17H12O7/c18-10-3-1-8(5-12(10)20)6-14-16(22)15(17(23)24-14)9-2-4-11(19)13(21)7-9/h1-7,18-22H/b14-6-

AuxInfo 1/1/N:2,1,4,3,6,17,5,8,7,10,9,12,11,15,13,14,16,22,21,24,23,18,19,20/F:m/rA:35nCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;d13;s14;s13;s8w15;s14;d16;s15s16;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s17;s21;s22;s23;s24;/rC:-.1846,-1.7229,0;3.4251,2.5464,0;-.77,-2.5338,0;3.6387,3.5234,0;-1.5886,-.7033,0;1.729,2.9121,0;-.5888,-.8082,0;2.4741,2.2373,0;-1.7697,-2.4288,0;2.8936,4.1981,0;-2.184,-1.5131,0;1.935,3.8959,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;-2.355,-3.2397,0;3.1072,5.175,0;-3.1786,-1.4087,0;1.1937,4.5671,0;.3126,-1.7751,0;3.7958,2.2108,0;-.5659,-2.9902,0;4.1149,3.6758,0;-1.7906,-.246,0;1.2535,2.7575,0;2.6359,.9244,0;-2.1502,-3.6958,0;3.5836,5.3268,0;-3.4724,-1.8132,0;1.2991,5.0559,0;

Duplicates ChEBI193114

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193114.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193114.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193114.sdf

Formula	C₁₇H₁₁O₇
MW	327.27
InChIKey	FSDFCUAREMOFMW-PULCTSMYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	2.376
PSA	127.45
MR	84.5938
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.94477
PM7_Total_Energy_ev	-4304.65408
PM7_Electronic_Energy_ev	-27938.27506
PM7_Dipole_Debye	5.89391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.947
PM7_LUMO_Energy_ev	2.086
PM7_COSMO_Area_square_ang	323.88
PM7_COSMO_Volue_cubic_ang	349.91
PM7_Electron_Affinity_ev	-2.086
PM7_Ionization_Energy_ev	4.947
PM7_Energy_Gap_ev	7.033
PM7_Global_Hardness_ev	3.5165
PM7_Global_Softness_ev	0.28437366699843597
PM7_Chemical_Potential_ev	-1.4305
PM7_Electronigativity_ev	1.4305
PM7_Back_Donation_Energy_ev	-0.879125
PM7_Electrophilicity_ev	0.2909612185411631
OPENEYE_Name	(2~{Z})-4-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylene]-5-oxo-furan-3-olate
SMILES	c1cc(c(cc1C2=C(C(=Cc3ccc(c(c3)O)O)OC2=O)[O-])O)O
Canonical_SMILES	O=C1O/C(=Cc2ccc(c(c2)O)O)/C(=C1c1ccc(c(c1)O)O)O
InChI	1/C17H12O7/c18-10-3-1-8(5-12(10)20)6-14-16(22)15(17(23)24-14)9-2-4-11(19)13(21)7-9/h1-7,18-22H/p-1/fC17H11O7/h22h/q-1
InChI_3D	1S/C17H12O7/c18-10-3-1-8(5-12(10)20)6-14-16(22)15(17(23)24-14)9-2-4-11(19)13(21)7-9/h1-7,18-22H/b14-6-
AuxInfo	1/1/N:2,1,4,3,6,17,5,8,7,10,9,12,11,15,13,14,16,22,21,24,23,18,19,20/F:m/rA:35nCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;d13;s14;s13;s8w15;s14;d16;s15s16;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s17;s21;s22;s23;s24;/rC:-.1846,-1.7229,0;3.4251,2.5464,0;-.77,-2.5338,0;3.6387,3.5234,0;-1.5886,-.7033,0;1.729,2.9121,0;-.5888,-.8082,0;2.4741,2.2373,0;-1.7697,-2.4288,0;2.8936,4.1981,0;-2.184,-1.5131,0;1.935,3.8959,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;-2.355,-3.2397,0;3.1072,5.175,0;-3.1786,-1.4087,0;1.1937,4.5671,0;.3126,-1.7751,0;3.7958,2.2108,0;-.5659,-2.9902,0;4.1149,3.6758,0;-1.7906,-.246,0;1.2535,2.7575,0;2.6359,.9244,0;-2.1502,-3.6958,0;3.5836,5.3268,0;-3.4724,-1.8132,0;1.2991,5.0559,0;
Duplicates	ChEBI193114
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193114.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193114.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193114.sdf