CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4775 (1942)

Formula C₁₄H₆O₈

MW 302.2

InChIKey AFSDNFLWKVMVRB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP 1.3128

PSA 141.34

MR 75.31

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.05756

PM7_Total_Energy_ev -4161.64387

PM7_Electronic_Energy_ev -26503.50114

PM7_Dipole_Debye 0.00592

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev -1.838

PM7_COSMO_Area_square_ang 262.46

PM7_COSMO_Volue_cubic_ang 287.01

PM7_Electron_Affinity_ev 1.838

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -5.694

PM7_Electronigativity_ev 5.694

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 4.20405031120332

OPENEYE_Name 6,7,13,14-tetrahydroxy-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)O)O)c(=O)oc3c(c1O)O

Canonical_SMILES Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O

InChI 1/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

InChI_3D 1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

AuxInfo 1/0/N:1,2,5,6,9,10,3,4,11,12,7,8,13,14,19,20,21,22,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:28nCCCCCCCCCCCCCCOOOOOOOOHHHHHH/rB:;;s3;d1s3;d2s4;d3;d4;s1;s2;s7d9;s8d10;s5;s6;d13;d14;s8s13;s7s14;s9;s10;s11;s12;s1;s2;s19;s20;s21;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;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;-1.2494,-.4348,0;6.3117,.3851,0;-.4905,1.7439,0;5.5263,-1.7861,0;

Duplicates ChEBI4775

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4775.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4775.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4775.sdf

Formula	C₁₄H₆O₈
MW	302.2
InChIKey	AFSDNFLWKVMVRB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	1.3128
PSA	141.34
MR	75.31
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.05756
PM7_Total_Energy_ev	-4161.64387
PM7_Electronic_Energy_ev	-26503.50114
PM7_Dipole_Debye	0.00592
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	-1.838
PM7_COSMO_Area_square_ang	262.46
PM7_COSMO_Volue_cubic_ang	287.01
PM7_Electron_Affinity_ev	1.838
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-5.694
PM7_Electronigativity_ev	5.694
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	4.20405031120332
OPENEYE_Name	6,7,13,14-tetrahydroxy-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)O)O)c(=O)oc3c(c1O)O
Canonical_SMILES	Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O
InChI	1/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
InChI_3D	1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
AuxInfo	1/0/N:1,2,5,6,9,10,3,4,11,12,7,8,13,14,19,20,21,22,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:28nCCCCCCCCCCCCCCOOOOOOOOHHHHHH/rB:;;s3;d1s3;d2s4;d3;d4;s1;s2;s7d9;s8d10;s5;s6;d13;d14;s8s13;s7s14;s9;s10;s11;s12;s1;s2;s19;s20;s21;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;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;-1.2494,-.4348,0;6.3117,.3851,0;-.4905,1.7439,0;5.5263,-1.7861,0;
Duplicates	ChEBI4775
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4775.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4775.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4775.sdf