CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37500 (12092)

Formula C₁₄H₈O₈

MW 304.21

InChIKey NEIMTOOWBACOHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.03

logP 0.6956

PSA 155.52

MR 71.887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.46331

PM7_Total_Energy_ev -4189.26124

PM7_Electronic_Energy_ev -26783.77112

PM7_Dipole_Debye 0.00271

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev -2.215

PM7_COSMO_Area_square_ang 267.79

PM7_COSMO_Volue_cubic_ang 293.4

PM7_Electron_Affinity_ev 2.215

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -5.826

PM7_Electronigativity_ev 5.826

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 4.699844364441983

OPENEYE_Name 1,2,3,5,6,7-hexahydroxyanthracene-9,10-dione

SMILES c1c2c(c(c(c1O)O)O)C(=O)c3cc(c(c(c3C2=O)O)O)O

Canonical_SMILES O=C1c2cc(O)c(c(c2C(=O)c2c1c(O)c(c(c2)O)O)O)O

InChI 1/C14H8O8/c15-5-1-3-7(13(21)11(5)19)10(18)4-2-6(16)12(20)14(22)8(4)9(3)17/h1-2,15-16,19-22H

InChI_3D 1S/C14H8O8/c15-5-1-3-7(13(21)11(5)19)10(18)4-2-6(16)12(20)14(22)8(4)9(3)17/h1-2,15-16,19-22H

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,13,14,11,12,9,10,17,18,15,16,21,22,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:30nCCCCCCCCCCCCCCOOOOOOOOHHHHHHHH/rB:;d1;d2;s3;s4;s1;s2;d5;d6;d7s9;d8s10;s3s6;s4s5;d13;d14;s7;s8;s9;s10;s11;s12;s1;s2;s17;s18;s19;s20;s21;s22;/rC:.8679,1.5134,0;4.3422,-.5013,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;0,1.0056,0;5.2158,.0003,0;.8679,-.4978,0;4.3415,1.5149,0;;5.2154,1.0084,0;2.6012,1.5123,0;2.6038,-.4989,0;2.5985,2.5123,0;2.6028,-1.4989,0;-.8675,1.5031,0;6.0813,-.5006,0;.8676,-1.4978,0;4.3398,2.5149,0;-.8653,-.5012,0;6.0817,1.5078,0;.8679,2.0134,0;4.3417,-1.0013,0;-1.2998,1.2518,0;6.5146,-.251,0;1.3005,-1.7479,0;3.9063,2.7642,0;-.8646,-1.0012,0;6.0821,2.0078,0;

Duplicates ChEBI37500

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37500.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37500.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37500.sdf

Formula	C₁₄H₈O₈
MW	304.21
InChIKey	NEIMTOOWBACOHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.03
logP	0.6956
PSA	155.52
MR	71.887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.46331
PM7_Total_Energy_ev	-4189.26124
PM7_Electronic_Energy_ev	-26783.77112
PM7_Dipole_Debye	0.00271
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	-2.215
PM7_COSMO_Area_square_ang	267.79
PM7_COSMO_Volue_cubic_ang	293.4
PM7_Electron_Affinity_ev	2.215
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-5.826
PM7_Electronigativity_ev	5.826
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	4.699844364441983
OPENEYE_Name	1,2,3,5,6,7-hexahydroxyanthracene-9,10-dione
SMILES	c1c2c(c(c(c1O)O)O)C(=O)c3cc(c(c(c3C2=O)O)O)O
Canonical_SMILES	O=C1c2cc(O)c(c(c2C(=O)c2c1c(O)c(c(c2)O)O)O)O
InChI	1/C14H8O8/c15-5-1-3-7(13(21)11(5)19)10(18)4-2-6(16)12(20)14(22)8(4)9(3)17/h1-2,15-16,19-22H
InChI_3D	1S/C14H8O8/c15-5-1-3-7(13(21)11(5)19)10(18)4-2-6(16)12(20)14(22)8(4)9(3)17/h1-2,15-16,19-22H
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,13,14,11,12,9,10,17,18,15,16,21,22,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:30nCCCCCCCCCCCCCCOOOOOOOOHHHHHHHH/rB:;d1;d2;s3;s4;s1;s2;d5;d6;d7s9;d8s10;s3s6;s4s5;d13;d14;s7;s8;s9;s10;s11;s12;s1;s2;s17;s18;s19;s20;s21;s22;/rC:.8679,1.5134,0;4.3422,-.5013,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;0,1.0056,0;5.2158,.0003,0;.8679,-.4978,0;4.3415,1.5149,0;;5.2154,1.0084,0;2.6012,1.5123,0;2.6038,-.4989,0;2.5985,2.5123,0;2.6028,-1.4989,0;-.8675,1.5031,0;6.0813,-.5006,0;.8676,-1.4978,0;4.3398,2.5149,0;-.8653,-.5012,0;6.0817,1.5078,0;.8679,2.0134,0;4.3417,-1.0013,0;-1.2998,1.2518,0;6.5146,-.251,0;1.3005,-1.7479,0;3.9063,2.7642,0;-.8646,-1.0012,0;6.0821,2.0078,0;
Duplicates	ChEBI37500
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37500.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37500.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37500.sdf