CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9945 (4558)

Formula C₁₇H₁₄O₆

MW 314.29

InChIKey LYCLASMOMOWSCE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.2042

PSA 104.06

MR 82.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.37792

PM7_Total_Energy_ev -4049.02424

PM7_Electronic_Energy_ev -28542.41962

PM7_Dipole_Debye 1.29632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.984

PM7_COSMO_Area_square_ang 301.2

PM7_COSMO_Volue_cubic_ang 332.98

PM7_Electron_Affinity_ev 1.984

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.033

PM7_Global_Hardness_ev 3.5165

PM7_Global_Softness_ev 0.28437366699843597

PM7_Chemical_Potential_ev -5.5005

PM7_Electronigativity_ev 5.5005

PM7_Back_Donation_Energy_ev -0.879125

PM7_Electrophilicity_ev 4.301933776482298

OPENEYE_Name 1,4,5-trihydroxy-7-methoxy-2,3-dimethyl-anthracene-9,10-dione

SMILES c1c2c(c(cc1OC)O)C(=O)c3c(c(c(c(c3O)C)C)O)C2=O

Canonical_SMILES COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1O)C)C

InChI 1/C17H14O6/c1-6-7(2)15(20)13-12(14(6)19)16(21)9-4-8(23-3)5-10(18)11(9)17(13)22/h4-5,18-20H,1-3H3

InChI_3D 1S/C17H14O6/c1-6-7(2)15(20)13-12(14(6)19)16(21)9-4-8(23-3)5-10(18)11(9)17(13)22/h4-5,18-20H,1-3H3

AuxInfo 1/0/N:15,16,17,1,2,7,8,9,3,10,4,5,6,11,12,13,14,20,21,22,18,19,23/rA:37nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s3;;d5;;s7;s1d2;s2d4;s5d7;s6d8;s3s5;s4s6;s7;s8;;d13;d14;s10;s11;s12;s9s17;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;/rC:4.3415,1.5149,0;5.2158,.0003,0;3.4735,1.0078,0;3.4738,-.0003,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;;5.2154,1.0084,0;4.3422,-.5013,0;.8679,1.5134,0;.8679,-.4978,0;2.6012,1.5123,0;2.6038,-.4989,0;-.8675,1.5031,0;-.8653,-.5012,0;6.0824,2.5078,0;2.5985,2.5123,0;2.6028,-1.4989,0;4.3412,-1.5013,0;.8679,2.5134,0;.8676,-1.4978,0;6.0817,1.5078,0;4.3406,2.0149,0;5.6486,-.2501,0;-.6187,1.9368,0;-1.1162,1.0694,0;-1.3012,1.7518,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;5.5824,2.5082,0;6.5824,2.5075,0;6.0827,3.0078,0;4.7739,-1.7517,0;.4349,2.7634,0;1.3005,-1.7479,0;

Duplicates ChEBI9945

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9945.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9945.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9945.sdf

Formula	C₁₇H₁₄O₆
MW	314.29
InChIKey	LYCLASMOMOWSCE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.2042
PSA	104.06
MR	82.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.37792
PM7_Total_Energy_ev	-4049.02424
PM7_Electronic_Energy_ev	-28542.41962
PM7_Dipole_Debye	1.29632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.984
PM7_COSMO_Area_square_ang	301.2
PM7_COSMO_Volue_cubic_ang	332.98
PM7_Electron_Affinity_ev	1.984
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.033
PM7_Global_Hardness_ev	3.5165
PM7_Global_Softness_ev	0.28437366699843597
PM7_Chemical_Potential_ev	-5.5005
PM7_Electronigativity_ev	5.5005
PM7_Back_Donation_Energy_ev	-0.879125
PM7_Electrophilicity_ev	4.301933776482298
OPENEYE_Name	1,4,5-trihydroxy-7-methoxy-2,3-dimethyl-anthracene-9,10-dione
SMILES	c1c2c(c(cc1OC)O)C(=O)c3c(c(c(c(c3O)C)C)O)C2=O
Canonical_SMILES	COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1O)C)C
InChI	1/C17H14O6/c1-6-7(2)15(20)13-12(14(6)19)16(21)9-4-8(23-3)5-10(18)11(9)17(13)22/h4-5,18-20H,1-3H3
InChI_3D	1S/C17H14O6/c1-6-7(2)15(20)13-12(14(6)19)16(21)9-4-8(23-3)5-10(18)11(9)17(13)22/h4-5,18-20H,1-3H3
AuxInfo	1/0/N:15,16,17,1,2,7,8,9,3,10,4,5,6,11,12,13,14,20,21,22,18,19,23/rA:37nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s3;;d5;;s7;s1d2;s2d4;s5d7;s6d8;s3s5;s4s6;s7;s8;;d13;d14;s10;s11;s12;s9s17;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;/rC:4.3415,1.5149,0;5.2158,.0003,0;3.4735,1.0078,0;3.4738,-.0003,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;;5.2154,1.0084,0;4.3422,-.5013,0;.8679,1.5134,0;.8679,-.4978,0;2.6012,1.5123,0;2.6038,-.4989,0;-.8675,1.5031,0;-.8653,-.5012,0;6.0824,2.5078,0;2.5985,2.5123,0;2.6028,-1.4989,0;4.3412,-1.5013,0;.8679,2.5134,0;.8676,-1.4978,0;6.0817,1.5078,0;4.3406,2.0149,0;5.6486,-.2501,0;-.6187,1.9368,0;-1.1162,1.0694,0;-1.3012,1.7518,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;5.5824,2.5082,0;6.5824,2.5075,0;6.0827,3.0078,0;4.7739,-1.7517,0;.4349,2.7634,0;1.3005,-1.7479,0;
Duplicates	ChEBI9945
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9945.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9945.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9945.sdf