CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4044 (1641)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey BMYGDZTYQFCHKI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.4633

PSA 72.83

MR 76.156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.16559

PM7_Total_Energy_ev -3601.62561

PM7_Electronic_Energy_ev -23787.15821

PM7_Dipole_Debye 2.7436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -2.013

PM7_COSMO_Area_square_ang 282.3

PM7_COSMO_Volue_cubic_ang 310.09

PM7_Electron_Affinity_ev 2.013

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 6.694

PM7_Global_Hardness_ev 3.347

PM7_Global_Softness_ev 0.2987750224081267

PM7_Chemical_Potential_ev -5.36

PM7_Electronigativity_ev 5.36

PM7_Back_Donation_Energy_ev -0.83675

PM7_Electrophilicity_ev 4.2918434418882585

OPENEYE_Name 7-hydroxy-2,8-dimethoxy-phenanthrene-1,4-dione

SMILES c1cc2c(c3c1c(c(cc3)O)OC)C(=O)C=C(C2=O)OC

Canonical_SMILES COC1=CC(=O)c2c(C1=O)ccc1c2ccc(c1OC)O

InChI 1/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3

InChI_3D 1S/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3

AuxInfo 1/0/N:16,15,1,3,2,4,11,5,6,7,9,13,14,8,12,10,19,18,17,21,20/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;s2;s1d5;s3;s5d7;s4;s6d9;;s7;s8s11;d11s12;;;d12;d13;s9;s10s15;s14s16;s1;s2;s3;s4;s11;s15;s15;s15;s16;s16;s16;s19;/rC:2.0203,1.7335,0;1.5058,-.8814,0;3.0288,1.7326,0;.4981,-.8737,0;2.0078,-.0133,0;1.5098,.8605,0;3.5288,.8513,0;3.0202,-.024,0;;.5098,.866,0;4.5328,-.9029,0;4.5383,.8534,0;3.5212,-.8973,0;5.0414,-.0275,0;-1.3546,2.3946,0;6.5446,.833,0;5.0394,1.7188,0;3.0176,-1.7612,0;-1,.007,0;-.3546,2.3876,0;6.0414,-.0312,0;1.7717,2.1673,0;1.754,-1.3155,0;3.2806,2.1646,0;.2453,-1.3051,0;4.781,-1.3369,0;-1.3581,1.8946,0;-1.3511,2.8946,0;-1.8546,2.3981,0;6.1125,1.0846,0;6.7962,1.265,0;6.9767,.5814,0;-1.253,-.4243,0;

Duplicates ChEBI4044

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4044.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4044.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4044.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	BMYGDZTYQFCHKI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.4633
PSA	72.83
MR	76.156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.16559
PM7_Total_Energy_ev	-3601.62561
PM7_Electronic_Energy_ev	-23787.15821
PM7_Dipole_Debye	2.7436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-2.013
PM7_COSMO_Area_square_ang	282.3
PM7_COSMO_Volue_cubic_ang	310.09
PM7_Electron_Affinity_ev	2.013
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	6.694
PM7_Global_Hardness_ev	3.347
PM7_Global_Softness_ev	0.2987750224081267
PM7_Chemical_Potential_ev	-5.36
PM7_Electronigativity_ev	5.36
PM7_Back_Donation_Energy_ev	-0.83675
PM7_Electrophilicity_ev	4.2918434418882585
OPENEYE_Name	7-hydroxy-2,8-dimethoxy-phenanthrene-1,4-dione
SMILES	c1cc2c(c3c1c(c(cc3)O)OC)C(=O)C=C(C2=O)OC
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)ccc1c2ccc(c1OC)O
InChI	1/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3
InChI_3D	1S/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3
AuxInfo	1/0/N:16,15,1,3,2,4,11,5,6,7,9,13,14,8,12,10,19,18,17,21,20/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;s2;s1d5;s3;s5d7;s4;s6d9;;s7;s8s11;d11s12;;;d12;d13;s9;s10s15;s14s16;s1;s2;s3;s4;s11;s15;s15;s15;s16;s16;s16;s19;/rC:2.0203,1.7335,0;1.5058,-.8814,0;3.0288,1.7326,0;.4981,-.8737,0;2.0078,-.0133,0;1.5098,.8605,0;3.5288,.8513,0;3.0202,-.024,0;;.5098,.866,0;4.5328,-.9029,0;4.5383,.8534,0;3.5212,-.8973,0;5.0414,-.0275,0;-1.3546,2.3946,0;6.5446,.833,0;5.0394,1.7188,0;3.0176,-1.7612,0;-1,.007,0;-.3546,2.3876,0;6.0414,-.0312,0;1.7717,2.1673,0;1.754,-1.3155,0;3.2806,2.1646,0;.2453,-1.3051,0;4.781,-1.3369,0;-1.3581,1.8946,0;-1.3511,2.8946,0;-1.8546,2.3981,0;6.1125,1.0846,0;6.7962,1.265,0;6.9767,.5814,0;-1.253,-.4243,0;
Duplicates	ChEBI4044
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4044.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4044.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4044.sdf