CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192449 (106054)

Formula C₁₇H₁₃O₇

MW 329.29

InChIKey BHXGNEJDWATDFR-FJUHZARCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.9044

PSA 113.29

MR 83.768

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.03059

PM7_Total_Energy_ev -4331.31003

PM7_Electronic_Energy_ev -30933.99095

PM7_Dipole_Debye 10.73315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.055

PM7_LUMO_Energy_ev 1.753

PM7_COSMO_Area_square_ang 309.41

PM7_COSMO_Volue_cubic_ang 352.68

PM7_Electron_Affinity_ev -1.753

PM7_Ionization_Energy_ev 4.055

PM7_Energy_Gap_ev 5.808

PM7_Global_Hardness_ev 2.904

PM7_Global_Softness_ev 0.3443526170798898

PM7_Chemical_Potential_ev -1.151

PM7_Electronigativity_ev 1.151

PM7_Back_Donation_Energy_ev -0.726

PM7_Electrophilicity_ev 0.22809934573002755

OPENEYE_Name 4,7-dihydroxy-6,8-dimethoxy-2-methyl-9,10-dioxo-anthracen-1-olate

SMILES c1c2c(c(c(c1OC)O)OC)C(=O)c3c(c(cc(c3[O-])C)O)C2=O

Canonical_SMILES COc1cc2C(=O)c3c(O)cc(c(c3C(=O)c2c(c1O)OC)O)C

InChI 1/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3/p-1/fC17H13O7/h19h/q-1

InChI_3D 1S/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3

AuxInfo 1/1/N:15,16,17,2,1,7,3,10,9,5,6,4,8,13,12,14,11,21,18,19,22,20,23,24/F:m/rA:37nCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHHHH/rB:;d1;;s3;s4;d2;d4s7;s1;s2d6;d5;d9s11;s3s6;s4s5;s7;;;s8;d13;d14;s10;s12;s9s16;s11s17;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s22;/rC:4.3422,-.5013,0;;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;0,1.0056,0;.8679,1.5134,0;5.2158,.0003,0;.8679,-.4978,0;4.3415,1.5149,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8675,1.5031,0;6.9479,-.0014,0;5.2036,3.7664,0;.8679,2.5134,0;2.6028,-1.4989,0;2.5985,2.5123,0;.8676,-1.4978,0;6.0817,1.5078,0;6.0813,-.5006,0;4.3385,3.2649,0;4.3417,-1.0013,0;-.4327,-.2506,0;-.6187,1.9368,0;-1.1162,1.0694,0;-1.3012,1.7518,0;7.1974,-.4347,0;6.6983,.4318,0;7.3811,.2482,0;5.4544,3.3338,0;4.9529,4.199,0;5.6362,4.0171,0;1.3005,-1.7479,0;6.0821,2.0078,0;

Duplicates ChEBI192449

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192449.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192449.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192449.sdf

Formula	C₁₇H₁₃O₇
MW	329.29
InChIKey	BHXGNEJDWATDFR-FJUHZARCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.9044
PSA	113.29
MR	83.768
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.03059
PM7_Total_Energy_ev	-4331.31003
PM7_Electronic_Energy_ev	-30933.99095
PM7_Dipole_Debye	10.73315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.055
PM7_LUMO_Energy_ev	1.753
PM7_COSMO_Area_square_ang	309.41
PM7_COSMO_Volue_cubic_ang	352.68
PM7_Electron_Affinity_ev	-1.753
PM7_Ionization_Energy_ev	4.055
PM7_Energy_Gap_ev	5.808
PM7_Global_Hardness_ev	2.904
PM7_Global_Softness_ev	0.3443526170798898
PM7_Chemical_Potential_ev	-1.151
PM7_Electronigativity_ev	1.151
PM7_Back_Donation_Energy_ev	-0.726
PM7_Electrophilicity_ev	0.22809934573002755
OPENEYE_Name	4,7-dihydroxy-6,8-dimethoxy-2-methyl-9,10-dioxo-anthracen-1-olate
SMILES	c1c2c(c(c(c1OC)O)OC)C(=O)c3c(c(cc(c3[O-])C)O)C2=O
Canonical_SMILES	COc1cc2C(=O)c3c(O)cc(c(c3C(=O)c2c(c1O)OC)O)C
InChI	1/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3/p-1/fC17H13O7/h19h/q-1
InChI_3D	1S/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3
AuxInfo	1/1/N:15,16,17,2,1,7,3,10,9,5,6,4,8,13,12,14,11,21,18,19,22,20,23,24/F:m/rA:37nCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHHHH/rB:;d1;;s3;s4;d2;d4s7;s1;s2d6;d5;d9s11;s3s6;s4s5;s7;;;s8;d13;d14;s10;s12;s9s16;s11s17;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s22;/rC:4.3422,-.5013,0;;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;0,1.0056,0;.8679,1.5134,0;5.2158,.0003,0;.8679,-.4978,0;4.3415,1.5149,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8675,1.5031,0;6.9479,-.0014,0;5.2036,3.7664,0;.8679,2.5134,0;2.6028,-1.4989,0;2.5985,2.5123,0;.8676,-1.4978,0;6.0817,1.5078,0;6.0813,-.5006,0;4.3385,3.2649,0;4.3417,-1.0013,0;-.4327,-.2506,0;-.6187,1.9368,0;-1.1162,1.0694,0;-1.3012,1.7518,0;7.1974,-.4347,0;6.6983,.4318,0;7.3811,.2482,0;5.4544,3.3338,0;4.9529,4.199,0;5.6362,4.0171,0;1.3005,-1.7479,0;6.0821,2.0078,0;
Duplicates	ChEBI192449
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192449.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192449.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192449.sdf