CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1368 (321)

Formula C₁₇H₁₂O₈

MW 344.28

InChIKey LXEQIOGTMDLLEC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 2.2218

PSA 108.34

MR 88.717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.84457

PM7_Total_Energy_ev -4610.09614

PM7_Electronic_Energy_ev -33098.14181

PM7_Dipole_Debye 2.01362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -1.611

PM7_COSMO_Area_square_ang 315.49

PM7_COSMO_Volue_cubic_ang 354.6

PM7_Electron_Affinity_ev 1.611

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 7.61

PM7_Global_Hardness_ev 3.805

PM7_Global_Softness_ev 0.2628120893561104

PM7_Chemical_Potential_ev -5.416

PM7_Electronigativity_ev 5.416

PM7_Back_Donation_Energy_ev -0.95125

PM7_Electrophilicity_ev 3.854540867279895

OPENEYE_Name 6-hydroxy-7,13,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

SMILES c1c2c3c4c(cc(c(c4oc2=O)OC)OC)c(=O)oc3c(c1O)OC

Canonical_SMILES COc1c(OC)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC

InChI 1/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3

InChI_3D 1S/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3

AuxInfo 1/0/N:15,16,17,1,2,5,6,9,10,3,4,11,12,7,8,13,14,22,18,19,23,24,25,21,20/rA:37nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;d3;d4;s1;s2;s7d9;s8d10;s5;s6;;;;d13;d14;s8s13;s7s14;s9;s10s15;s11s16;s12s17;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;/rC:.5086,-.8712,0;4.5588,.8573,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;3.5443,.8642,0;1.5203,.8769,0;3.5211,-.8927,0;;5.0564,-.0322,0;.5086,.8769,0;4.5376,-.9072,0;2.006,-1.7518,0;3.0421,1.7449,0;6.5672,.8149,0;-.9905,1.7444,0;4.5152,-2.6391,0;1.4989,-2.6137,0;3.5476,2.6077,0;3.0185,-1.7587,0;2.0262,1.7523,0;-1,-.0014,0;6.0563,-.0448,0;.0095,1.7434,0;5.0264,-1.7796,0;.2598,-1.3049,0;4.8132,1.2877,0;6.997,.5595,0;6.1373,1.0703,0;6.8226,1.2447,0;-.991,1.2444,0;-1.4905,1.7449,0;-.99,2.2444,0;4.0855,-2.3835,0;4.945,-2.8947,0;4.2596,-3.0689,0;-1.2494,-.4348,0;

Duplicates ChEBI1368

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1368.sdf

Formula	C₁₇H₁₂O₈
MW	344.28
InChIKey	LXEQIOGTMDLLEC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	2.2218
PSA	108.34
MR	88.717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.84457
PM7_Total_Energy_ev	-4610.09614
PM7_Electronic_Energy_ev	-33098.14181
PM7_Dipole_Debye	2.01362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-1.611
PM7_COSMO_Area_square_ang	315.49
PM7_COSMO_Volue_cubic_ang	354.6
PM7_Electron_Affinity_ev	1.611
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	7.61
PM7_Global_Hardness_ev	3.805
PM7_Global_Softness_ev	0.2628120893561104
PM7_Chemical_Potential_ev	-5.416
PM7_Electronigativity_ev	5.416
PM7_Back_Donation_Energy_ev	-0.95125
PM7_Electrophilicity_ev	3.854540867279895
OPENEYE_Name	6-hydroxy-7,13,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
SMILES	c1c2c3c4c(cc(c(c4oc2=O)OC)OC)c(=O)oc3c(c1O)OC
Canonical_SMILES	COc1c(OC)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC
InChI	1/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3
InChI_3D	1S/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3
AuxInfo	1/0/N:15,16,17,1,2,5,6,9,10,3,4,11,12,7,8,13,14,22,18,19,23,24,25,21,20/rA:37nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;d3;d4;s1;s2;s7d9;s8d10;s5;s6;;;;d13;d14;s8s13;s7s14;s9;s10s15;s11s16;s12s17;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;/rC:.5086,-.8712,0;4.5588,.8573,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;3.5443,.8642,0;1.5203,.8769,0;3.5211,-.8927,0;;5.0564,-.0322,0;.5086,.8769,0;4.5376,-.9072,0;2.006,-1.7518,0;3.0421,1.7449,0;6.5672,.8149,0;-.9905,1.7444,0;4.5152,-2.6391,0;1.4989,-2.6137,0;3.5476,2.6077,0;3.0185,-1.7587,0;2.0262,1.7523,0;-1,-.0014,0;6.0563,-.0448,0;.0095,1.7434,0;5.0264,-1.7796,0;.2598,-1.3049,0;4.8132,1.2877,0;6.997,.5595,0;6.1373,1.0703,0;6.8226,1.2447,0;-.991,1.2444,0;-1.4905,1.7449,0;-.99,2.2444,0;4.0855,-2.3835,0;4.945,-2.8947,0;4.2596,-3.0689,0;-1.2494,-.4348,0;
Duplicates	ChEBI1368
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1368.sdf