CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31063 (9100)

Formula C₁₉H₁₂O₅

MW 320.3

InChIKey QPPVCGOBYRQSAG-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 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.5187

PSA 94.83

MR 87.4288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.30192

PM7_Total_Energy_ev -3971.18615

PM7_Electronic_Energy_ev -28091.16145

PM7_Dipole_Debye 1.38884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -2.293

PM7_COSMO_Area_square_ang 303.95

PM7_COSMO_Volue_cubic_ang 339.33

PM7_Electron_Affinity_ev 2.293

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 6.443

PM7_Global_Hardness_ev 3.2215

PM7_Global_Softness_ev 0.3104144032283098

PM7_Chemical_Potential_ev -5.5145

PM7_Electronigativity_ev 5.5145

PM7_Back_Donation_Energy_ev -0.805375

PM7_Electrophilicity_ev 4.719806029799782

OPENEYE_Name 1,8-dihydroxy-3-(hydroxymethyl)benzo[a]anthracene-7,12-dione

SMILES c1cc2c(c(c1)O)C(=O)c3ccc4cc(cc(c4c3C2=O)O)CO

Canonical_SMILES OCc1cc(O)c2c(c1)ccc1c2C(=O)c2cccc(c2C1=O)O

InChI 1/C19H12O5/c20-8-9-6-10-4-5-12-17(15(10)14(22)7-9)19(24)11-2-1-3-13(21)16(11)18(12)23/h1-7,20-22H,8H2

InChI_3D 1S/C19H12O5/c20-8-9-6-10-4-5-12-17(15(10)14(22)7-9)19(24)11-2-1-3-13(21)16(11)18(12)23/h1-7,20-22H,8H2

AuxInfo 1/0/N:1,3,5,2,4,6,7,19,14,8,10,11,15,16,9,13,12,18,17,24,22,23,21,20/rA:36nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s8;s3;s4;s9d11;d10;s6d7;d5s13;s7d9;s10s12;s11s13;s14;d17;d18;s15;s16;s19;s1;s2;s3;s4;s5;s6;s7;s19;s19;s22;s23;s24;/rC:-6.1156,-1.4914,0;-.8964,-2.5132,0;-5.2449,-.9818,0;-1.771,-3.0096,0;-6.1156,-2.5002,0;-.0106,-1.0132,0;-.874,.5136,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-4.3785,-2.5002,0;;-5.2449,-2.9996,0;-1.7588,.0143,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;.8705,.4921,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-5.2438,-3.9996,0;-2.6216,.5198,0;1.7411,.9842,0;-6.5494,-1.2427,0;-.4654,-2.7667,0;-5.2449,-.4818,0;-1.774,-3.5096,0;-6.5483,-2.7508,0;.4201,-1.2671,0;-.8696,1.0136,0;.6245,.9274,0;1.1166,.0569,0;-4.8105,-4.2491,0;-2.6185,1.0198,0;1.7456,1.4842,0;

Duplicates ChEBI31063

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31063.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31063.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31063.sdf

Formula	C₁₉H₁₂O₅
MW	320.3
InChIKey	QPPVCGOBYRQSAG-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	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.5187
PSA	94.83
MR	87.4288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.30192
PM7_Total_Energy_ev	-3971.18615
PM7_Electronic_Energy_ev	-28091.16145
PM7_Dipole_Debye	1.38884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-2.293
PM7_COSMO_Area_square_ang	303.95
PM7_COSMO_Volue_cubic_ang	339.33
PM7_Electron_Affinity_ev	2.293
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	6.443
PM7_Global_Hardness_ev	3.2215
PM7_Global_Softness_ev	0.3104144032283098
PM7_Chemical_Potential_ev	-5.5145
PM7_Electronigativity_ev	5.5145
PM7_Back_Donation_Energy_ev	-0.805375
PM7_Electrophilicity_ev	4.719806029799782
OPENEYE_Name	1,8-dihydroxy-3-(hydroxymethyl)benzo[a]anthracene-7,12-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3ccc4cc(cc(c4c3C2=O)O)CO
Canonical_SMILES	OCc1cc(O)c2c(c1)ccc1c2C(=O)c2cccc(c2C1=O)O
InChI	1/C19H12O5/c20-8-9-6-10-4-5-12-17(15(10)14(22)7-9)19(24)11-2-1-3-13(21)16(11)18(12)23/h1-7,20-22H,8H2
InChI_3D	1S/C19H12O5/c20-8-9-6-10-4-5-12-17(15(10)14(22)7-9)19(24)11-2-1-3-13(21)16(11)18(12)23/h1-7,20-22H,8H2
AuxInfo	1/0/N:1,3,5,2,4,6,7,19,14,8,10,11,15,16,9,13,12,18,17,24,22,23,21,20/rA:36nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s8;s3;s4;s9d11;d10;s6d7;d5s13;s7d9;s10s12;s11s13;s14;d17;d18;s15;s16;s19;s1;s2;s3;s4;s5;s6;s7;s19;s19;s22;s23;s24;/rC:-6.1156,-1.4914,0;-.8964,-2.5132,0;-5.2449,-.9818,0;-1.771,-3.0096,0;-6.1156,-2.5002,0;-.0106,-1.0132,0;-.874,.5136,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-4.3785,-2.5002,0;;-5.2449,-2.9996,0;-1.7588,.0143,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;.8705,.4921,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-5.2438,-3.9996,0;-2.6216,.5198,0;1.7411,.9842,0;-6.5494,-1.2427,0;-.4654,-2.7667,0;-5.2449,-.4818,0;-1.774,-3.5096,0;-6.5483,-2.7508,0;.4201,-1.2671,0;-.8696,1.0136,0;.6245,.9274,0;1.1166,.0569,0;-4.8105,-4.2491,0;-2.6185,1.0198,0;1.7456,1.4842,0;
Duplicates	ChEBI31063
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31063.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31063.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31063.sdf