CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193115 (106535)

Formula C₁₇H₉O₆

MW 309.25

InChIKey XCAJKWRKGYWTHV-KBVVLRJUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.7364

PSA 100.9

MR 79.4258

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.10918

PM7_Total_Energy_ev -3981.41407

PM7_Electronic_Energy_ev -25043.15367

PM7_Dipole_Debye 3.60107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.064

PM7_LUMO_Energy_ev 0.423

PM7_COSMO_Area_square_ang 310.36

PM7_COSMO_Volue_cubic_ang 334.99

PM7_Electron_Affinity_ev -0.423

PM7_Ionization_Energy_ev 5.064

PM7_Energy_Gap_ev 5.487

PM7_Global_Hardness_ev 2.7435

PM7_Global_Softness_ev 0.3644979041370512

PM7_Chemical_Potential_ev -2.3205

PM7_Electronigativity_ev 2.3205

PM7_Back_Donation_Energy_ev -0.685875

PM7_Electrophilicity_ev 0.9813596227446693

OPENEYE_Name (2~{Z})-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methylene]-4-(4-hydroxyphenyl)-5-oxo-furan-3-olate

SMILES c1cc(ccc1C2=C(C(=CC3=CC(=O)C(=O)C=C3)OC2=O)[O-])O

Canonical_SMILES Oc1ccc(cc1)C1=C(O)/C(=C/C2=CC(=O)C(=O)C=C2)/OC1=O

InChI 1/C17H10O6/c18-11-4-2-10(3-5-11)15-16(21)14(23-17(15)22)8-9-1-6-12(19)13(20)7-9/h1-8,18,21H/p-1/fC17H9O6/h21h/q-1

InChI_3D 1S/C17H10O6/c18-11-4-2-10(3-5-11)15-16(21)14(23-17(15)22)8-9-1-6-12(19)13(20)7-9/h1-8,18,21H/b14-8-

AuxInfo 1/1/N:7,1,2,3,4,8,9,17,11,5,6,13,14,15,10,12,16,23,19,20,18,21,22/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s5;s7d9;d10;s8;s9s13;s12;s10;s11w15;s12;d13;d14;d16;s15s16;s6;s1;s2;s3;s4;s7;s8;s9;s17;s23;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.5888,-.8082,0;-1.7727,-2.4331,0;3.4251,2.5464,0;3.6387,3.5234,0;1.729,2.9121,0;;2.4741,2.2373,0;1.0015,0,0;2.8936,4.1981,0;1.935,3.8959,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;3.1072,5.175,0;1.1937,4.5671,0;-1.2577,1.2604,0;.5008,1.5426,0;-2.3615,-3.2414,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;3.7958,2.2108,0;4.1149,3.6758,0;1.2535,2.7575,0;2.6359,.9244,0;-2.1587,-3.6984,0;

Duplicates ChEBI193115

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193115.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193115.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193115.sdf

Formula	C₁₇H₉O₆
MW	309.25
InChIKey	XCAJKWRKGYWTHV-KBVVLRJUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.7364
PSA	100.9
MR	79.4258
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.10918
PM7_Total_Energy_ev	-3981.41407
PM7_Electronic_Energy_ev	-25043.15367
PM7_Dipole_Debye	3.60107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.064
PM7_LUMO_Energy_ev	0.423
PM7_COSMO_Area_square_ang	310.36
PM7_COSMO_Volue_cubic_ang	334.99
PM7_Electron_Affinity_ev	-0.423
PM7_Ionization_Energy_ev	5.064
PM7_Energy_Gap_ev	5.487
PM7_Global_Hardness_ev	2.7435
PM7_Global_Softness_ev	0.3644979041370512
PM7_Chemical_Potential_ev	-2.3205
PM7_Electronigativity_ev	2.3205
PM7_Back_Donation_Energy_ev	-0.685875
PM7_Electrophilicity_ev	0.9813596227446693
OPENEYE_Name	(2~{Z})-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methylene]-4-(4-hydroxyphenyl)-5-oxo-furan-3-olate
SMILES	c1cc(ccc1C2=C(C(=CC3=CC(=O)C(=O)C=C3)OC2=O)[O-])O
Canonical_SMILES	Oc1ccc(cc1)C1=C(O)/C(=C/C2=CC(=O)C(=O)C=C2)/OC1=O
InChI	1/C17H10O6/c18-11-4-2-10(3-5-11)15-16(21)14(23-17(15)22)8-9-1-6-12(19)13(20)7-9/h1-8,18,21H/p-1/fC17H9O6/h21h/q-1
InChI_3D	1S/C17H10O6/c18-11-4-2-10(3-5-11)15-16(21)14(23-17(15)22)8-9-1-6-12(19)13(20)7-9/h1-8,18,21H/b14-8-
AuxInfo	1/1/N:7,1,2,3,4,8,9,17,11,5,6,13,14,15,10,12,16,23,19,20,18,21,22/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s5;s7d9;d10;s8;s9s13;s12;s10;s11w15;s12;d13;d14;d16;s15s16;s6;s1;s2;s3;s4;s7;s8;s9;s17;s23;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.5888,-.8082,0;-1.7727,-2.4331,0;3.4251,2.5464,0;3.6387,3.5234,0;1.729,2.9121,0;;2.4741,2.2373,0;1.0015,0,0;2.8936,4.1981,0;1.935,3.8959,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;3.1072,5.175,0;1.1937,4.5671,0;-1.2577,1.2604,0;.5008,1.5426,0;-2.3615,-3.2414,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;3.7958,2.2108,0;4.1149,3.6758,0;1.2535,2.7575,0;2.6359,.9244,0;-2.1587,-3.6984,0;
Duplicates	ChEBI193115
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193115.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193115.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193115.sdf