CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31145 (9151)

Formula C₂₀H₁₄O₄

MW 318.33

InChIKey YCYXQISGHUDFRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.6378

PSA 63.6

MR 90.736

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.74199

PM7_Total_Energy_ev -3825.37121

PM7_Electronic_Energy_ev -28187.5747

PM7_Dipole_Debye 2.64561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -2.049

PM7_COSMO_Area_square_ang 313.38

PM7_COSMO_Volue_cubic_ang 354.04

PM7_Electron_Affinity_ev 2.049

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 6.581

PM7_Global_Hardness_ev 3.2905

PM7_Global_Softness_ev 0.303905181583346

PM7_Chemical_Potential_ev -5.3395

PM7_Electronigativity_ev 5.3395

PM7_Back_Donation_Energy_ev -0.822625

PM7_Electrophilicity_ev 4.332207909132351

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

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

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

InChI 1/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3

InChI_3D 1S/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3

AuxInfo 1/0/N:19,20,1,3,5,2,4,6,7,14,8,10,11,16,15,9,13,12,18,17,23,22,21,24/rA:38nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s8;s3;s4;s9d11;d10;s6d7;d5s13;s7d9;s10s12;s11s13;s14;;d17;d18;s16;s15s20;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s23;/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;1.5234,.8612,0;-4.3765,-5.2487,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-2.6216,.5198,0;-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;1.2774,1.2965,0;1.7695,.426,0;1.9587,1.1073,0;-4.1269,-4.8154,0;-4.626,-5.682,0;-3.9432,-5.4982,0;-2.6185,1.0198,0;

Duplicates ChEBI31145

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31145.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31145.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31145.sdf

Formula	C₂₀H₁₄O₄
MW	318.33
InChIKey	YCYXQISGHUDFRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.6378
PSA	63.6
MR	90.736
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.74199
PM7_Total_Energy_ev	-3825.37121
PM7_Electronic_Energy_ev	-28187.5747
PM7_Dipole_Debye	2.64561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-2.049
PM7_COSMO_Area_square_ang	313.38
PM7_COSMO_Volue_cubic_ang	354.04
PM7_Electron_Affinity_ev	2.049
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	6.581
PM7_Global_Hardness_ev	3.2905
PM7_Global_Softness_ev	0.303905181583346
PM7_Chemical_Potential_ev	-5.3395
PM7_Electronigativity_ev	5.3395
PM7_Back_Donation_Energy_ev	-0.822625
PM7_Electrophilicity_ev	4.332207909132351
OPENEYE_Name	1-hydroxy-8-methoxy-3-methyl-benzo[a]anthracene-7,12-dione
SMILES	c1cc2c(c(c1)OC)C(=O)c3ccc4cc(cc(c4c3C2=O)O)C
Canonical_SMILES	COc1cccc2c1C(=O)c1ccc3c(c1C2=O)c(O)cc(c3)C
InChI	1/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3
InChI_3D	1S/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3
AuxInfo	1/0/N:19,20,1,3,5,2,4,6,7,14,8,10,11,16,15,9,13,12,18,17,23,22,21,24/rA:38nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s8;s3;s4;s9d11;d10;s6d7;d5s13;s7d9;s10s12;s11s13;s14;;d17;d18;s16;s15s20;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s23;/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;1.5234,.8612,0;-4.3765,-5.2487,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-2.6216,.5198,0;-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;1.2774,1.2965,0;1.7695,.426,0;1.9587,1.1073,0;-4.1269,-4.8154,0;-4.626,-5.682,0;-3.9432,-5.4982,0;-2.6185,1.0198,0;
Duplicates	ChEBI31145
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31145.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31145.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31145.sdf