CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31461 (9445)

Formula C₁₉H₁₂O₅

MW 320.3

InChIKey PQVIKROZFPIERS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 3.0404

PSA 94.83

MR 88.29

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.41356

PM7_Total_Energy_ev -3971.65108

PM7_Electronic_Energy_ev -28605.16672

PM7_Dipole_Debye 1.42698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -2.502

PM7_COSMO_Area_square_ang 300.2

PM7_COSMO_Volue_cubic_ang 336.93

PM7_Electron_Affinity_ev 2.502

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 6.177

PM7_Global_Hardness_ev 3.0885

PM7_Global_Softness_ev 0.32378177108628786

PM7_Chemical_Potential_ev -5.5905

PM7_Electronigativity_ev 5.5905

PM7_Back_Donation_Energy_ev -0.772125

PM7_Electrophilicity_ev 5.059687591063623

OPENEYE_Name 1,6,8-trihydroxy-3-methyl-benzo[a]anthracene-7,12-dione

SMILES c1cc2c(c(c1)O)C(=O)c3c(c4c(cc(cc4O)C)cc3O)C2=O

Canonical_SMILES Cc1cc(O)c2c(c1)cc(c1c2C(=O)c2cccc(c2C1=O)O)O

InChI 1/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-22H,1H3

InChI_3D 1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-22H,1H3

AuxInfo 1/0/N:19,1,2,3,4,6,5,13,7,9,14,16,15,8,11,12,10,17,18,22,24,23,20,21/rA:36nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s7;s2;s8;d9;d10;s4d6;d3s11;d5s12;s6d8;s9s10;s11s12;s13;d17;d18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s19;s19;s19;s22;s23;s24;/rC:-6.1156,-1.4914,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-.0106,-1.0132,0;-.8964,-2.5132,0;-.874,.5136,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-4.3785,-2.5002,0;-2.6355,-2.5051,0;;-5.2449,-2.9996,0;-1.771,-3.0096,0;-1.7588,.0143,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;1.5234,.8612,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-5.2438,-3.9996,0;-1.777,-4.0096,0;-2.6216,.5198,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;.4201,-1.2671,0;-.4654,-2.7667,0;-.8696,1.0136,0;1.2774,1.2965,0;1.7695,.426,0;1.9587,1.1073,0;-4.8106,-4.2491,0;-1.3455,-4.2622,0;-2.6185,1.0198,0;

Duplicates ChEBI31461

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31461.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31461.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31461.sdf

Formula	C₁₉H₁₂O₅
MW	320.3
InChIKey	PQVIKROZFPIERS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	3.0404
PSA	94.83
MR	88.29
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.41356
PM7_Total_Energy_ev	-3971.65108
PM7_Electronic_Energy_ev	-28605.16672
PM7_Dipole_Debye	1.42698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-2.502
PM7_COSMO_Area_square_ang	300.2
PM7_COSMO_Volue_cubic_ang	336.93
PM7_Electron_Affinity_ev	2.502
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	6.177
PM7_Global_Hardness_ev	3.0885
PM7_Global_Softness_ev	0.32378177108628786
PM7_Chemical_Potential_ev	-5.5905
PM7_Electronigativity_ev	5.5905
PM7_Back_Donation_Energy_ev	-0.772125
PM7_Electrophilicity_ev	5.059687591063623
OPENEYE_Name	1,6,8-trihydroxy-3-methyl-benzo[a]anthracene-7,12-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(c4c(cc(cc4O)C)cc3O)C2=O
Canonical_SMILES	Cc1cc(O)c2c(c1)cc(c1c2C(=O)c2cccc(c2C1=O)O)O
InChI	1/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-22H,1H3
InChI_3D	1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-22H,1H3
AuxInfo	1/0/N:19,1,2,3,4,6,5,13,7,9,14,16,15,8,11,12,10,17,18,22,24,23,20,21/rA:36nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s7;s2;s8;d9;d10;s4d6;d3s11;d5s12;s6d8;s9s10;s11s12;s13;d17;d18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s19;s19;s19;s22;s23;s24;/rC:-6.1156,-1.4914,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-.0106,-1.0132,0;-.8964,-2.5132,0;-.874,.5136,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-4.3785,-2.5002,0;-2.6355,-2.5051,0;;-5.2449,-2.9996,0;-1.771,-3.0096,0;-1.7588,.0143,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;1.5234,.8612,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-5.2438,-3.9996,0;-1.777,-4.0096,0;-2.6216,.5198,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;.4201,-1.2671,0;-.4654,-2.7667,0;-.8696,1.0136,0;1.2774,1.2965,0;1.7695,.426,0;1.9587,1.1073,0;-4.8106,-4.2491,0;-1.3455,-4.2622,0;-2.6185,1.0198,0;
Duplicates	ChEBI31461
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31461.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31461.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31461.sdf