CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31062 (9099)

Formula C₂₀H₁₄O₅

MW 334.33

InChIKey IWDFTRSGZDSLDE-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 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.8217

PSA 83.83

MR 91.8978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.84207

PM7_Total_Energy_ev -4120.34786

PM7_Electronic_Energy_ev -30254.00652

PM7_Dipole_Debye 1.96851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -2.072

PM7_COSMO_Area_square_ang 323.2

PM7_COSMO_Volue_cubic_ang 364.74

PM7_Electron_Affinity_ev 2.072

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 6.557

PM7_Global_Hardness_ev 3.2785

PM7_Global_Softness_ev 0.30501753850846425

PM7_Chemical_Potential_ev -5.3505

PM7_Electronigativity_ev 5.3505

PM7_Back_Donation_Energy_ev -0.819625

PM7_Electrophilicity_ev 4.365998208021962

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

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

Canonical_SMILES COc1cccc2c1C(=O)c1ccc3c(c1C2=O)c(O)cc(c3)CO

InChI 1/C20H14O5/c1-25-15-4-2-3-12-17(15)19(23)13-6-5-11-7-10(9-21)8-14(22)16(11)18(13)20(12)24/h2-8,21-22H,9H2,1H3

InChI_3D 1S/C20H14O5/c1-25-15-4-2-3-12-17(15)19(23)13-6-5-11-7-10(9-21)8-14(22)16(11)18(13)20(12)24/h2-8,21-22H,9H2,1H3

AuxInfo 1/0/N:19,1,3,5,2,4,6,7,20,14,8,10,11,16,15,9,13,12,18,17,24,23,22,21,25/rA:39nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s8;s3;s4;s9d11;d10;s6d7;d5s13;s7d9;s10s12;s11s13;;s14;d17;d18;s16;s20;s15s19;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;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;-4.3765,-5.2487,0;.8705,.4921,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-2.6216,.5198,0;1.7411,.9842,0;-5.243,-4.7496,0;-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;-4.1269,-4.8154,0;-4.626,-5.682,0;-3.9432,-5.4982,0;.6245,.9274,0;1.1166,.0569,0;-2.6185,1.0198,0;1.7456,1.4842,0;

Duplicates ChEBI31062

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31062.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31062.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31062.sdf

Formula	C₂₀H₁₄O₅
MW	334.33
InChIKey	IWDFTRSGZDSLDE-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	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.8217
PSA	83.83
MR	91.8978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.84207
PM7_Total_Energy_ev	-4120.34786
PM7_Electronic_Energy_ev	-30254.00652
PM7_Dipole_Debye	1.96851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-2.072
PM7_COSMO_Area_square_ang	323.2
PM7_COSMO_Volue_cubic_ang	364.74
PM7_Electron_Affinity_ev	2.072
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	6.557
PM7_Global_Hardness_ev	3.2785
PM7_Global_Softness_ev	0.30501753850846425
PM7_Chemical_Potential_ev	-5.3505
PM7_Electronigativity_ev	5.3505
PM7_Back_Donation_Energy_ev	-0.819625
PM7_Electrophilicity_ev	4.365998208021962
OPENEYE_Name	1-hydroxy-3-(hydroxymethyl)-8-methoxy-benzo[a]anthracene-7,12-dione
SMILES	c1cc2c(c(c1)OC)C(=O)c3ccc4cc(cc(c4c3C2=O)O)CO
Canonical_SMILES	COc1cccc2c1C(=O)c1ccc3c(c1C2=O)c(O)cc(c3)CO
InChI	1/C20H14O5/c1-25-15-4-2-3-12-17(15)19(23)13-6-5-11-7-10(9-21)8-14(22)16(11)18(13)20(12)24/h2-8,21-22H,9H2,1H3
InChI_3D	1S/C20H14O5/c1-25-15-4-2-3-12-17(15)19(23)13-6-5-11-7-10(9-21)8-14(22)16(11)18(13)20(12)24/h2-8,21-22H,9H2,1H3
AuxInfo	1/0/N:19,1,3,5,2,4,6,7,20,14,8,10,11,16,15,9,13,12,18,17,24,23,22,21,25/rA:39nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s8;s3;s4;s9d11;d10;s6d7;d5s13;s7d9;s10s12;s11s13;;s14;d17;d18;s16;s20;s15s19;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;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;-4.3765,-5.2487,0;.8705,.4921,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-2.6216,.5198,0;1.7411,.9842,0;-5.243,-4.7496,0;-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;-4.1269,-4.8154,0;-4.626,-5.682,0;-3.9432,-5.4982,0;.6245,.9274,0;1.1166,.0569,0;-2.6185,1.0198,0;1.7456,1.4842,0;
Duplicates	ChEBI31062
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31062.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31062.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31062.sdf