CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32086 (10024)

Formula C₁₉H₁₄O₆

MW 338.32

InChIKey JJOLHRYZQSDLSA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 1.7531

PSA 111.9

MR 87.6553

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.44796

PM7_Total_Energy_ev -4294.69253

PM7_Electronic_Energy_ev -32058.70339

PM7_Dipole_Debye 3.74635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -1.902

PM7_COSMO_Area_square_ang 311.75

PM7_COSMO_Volue_cubic_ang 360.93

PM7_Electron_Affinity_ev 1.902

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -5.774

PM7_Electronigativity_ev 5.774

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 4.305149276859504

OPENEYE_Name (3~{R})-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

SMILES c1cc2c(c(c1)O)C(=O)c3c(c4c(cc3O)CC(CC4=O)(C)O)C2=O

Canonical_SMILES Oc1cc2C[C@@](C)(O)CC(=O)c2c2c1C(=O)c1c(C2=O)cccc1O

InChI 1/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3

InChI_3D 1S/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3/t19-/m1/s1

AuxInfo 1/0/N:19,1,2,3,4,16,17,10,5,11,12,15,7,8,9,6,13,14,18,23,24,22,20,21,25/rA:39cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d5;s6;d4s7;d3s8;s4d9;s5s6;s8s9;s7;s10;s15;s16s17;s18;d13;d14;d15;s11;s12;s18;s1;s2;s3;s4;s16;s16;s17;s17;s19;s19;s19;s23;s24;s25;/rC:-6.1156,-1.4914,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-.8964,-2.5132,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-2.6355,-2.5051,0;-.8877,-1.5106,0;-5.2449,-2.9996,0;-1.771,-3.0096,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;-1.7588,.0143,0;-.0106,-1.0132,0;-.874,.5136,0;;.6127,1.6392,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-2.6216,.5198,0;-5.2438,-3.9996,0;-1.777,-4.0096,0;1.7204,-.3203,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;-.4654,-2.7667,0;.4826,-.9311,0;.1563,-1.4845,0;-1.1919,.8995,0;-.5494,.8939,0;.1443,1.8143,0;1.081,1.4642,0;.7877,2.1076,0;-4.8105,-4.2491,0;-1.3455,-4.2622,0;2.0455,.0596,0;

Duplicates ChEBI32086

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32086.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32086.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32086.sdf

Formula	C₁₉H₁₄O₆
MW	338.32
InChIKey	JJOLHRYZQSDLSA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	1.7531
PSA	111.9
MR	87.6553
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.44796
PM7_Total_Energy_ev	-4294.69253
PM7_Electronic_Energy_ev	-32058.70339
PM7_Dipole_Debye	3.74635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-1.902
PM7_COSMO_Area_square_ang	311.75
PM7_COSMO_Volue_cubic_ang	360.93
PM7_Electron_Affinity_ev	1.902
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-5.774
PM7_Electronigativity_ev	5.774
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	4.305149276859504
OPENEYE_Name	(3~{R})-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(c4c(cc3O)CC(CC4=O)(C)O)C2=O
Canonical_SMILES	Oc1cc2C[C@@](C)(O)CC(=O)c2c2c1C(=O)c1c(C2=O)cccc1O
InChI	1/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3
InChI_3D	1S/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3/t19-/m1/s1
AuxInfo	1/0/N:19,1,2,3,4,16,17,10,5,11,12,15,7,8,9,6,13,14,18,23,24,22,20,21,25/rA:39cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d5;s6;d4s7;d3s8;s4d9;s5s6;s8s9;s7;s10;s15;s16s17;s18;d13;d14;d15;s11;s12;s18;s1;s2;s3;s4;s16;s16;s17;s17;s19;s19;s19;s23;s24;s25;/rC:-6.1156,-1.4914,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-.8964,-2.5132,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-2.6355,-2.5051,0;-.8877,-1.5106,0;-5.2449,-2.9996,0;-1.771,-3.0096,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;-1.7588,.0143,0;-.0106,-1.0132,0;-.874,.5136,0;;.6127,1.6392,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-2.6216,.5198,0;-5.2438,-3.9996,0;-1.777,-4.0096,0;1.7204,-.3203,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;-.4654,-2.7667,0;.4826,-.9311,0;.1563,-1.4845,0;-1.1919,.8995,0;-.5494,.8939,0;.1443,1.8143,0;1.081,1.4642,0;.7877,2.1076,0;-4.8105,-4.2491,0;-1.3455,-4.2622,0;2.0455,.0596,0;
Duplicates	ChEBI32086
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32086.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32086.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32086.sdf