CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32212 (10131)

Formula C₁₉H₁₂O₄

MW 304.3

InChIKey NFUYRESOTVGLRL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.3348

PSA 74.6

MR 86.267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.25749

PM7_Total_Energy_ev -3676.21108

PM7_Electronic_Energy_ev -26068.35533

PM7_Dipole_Debye 0.87861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev -2.27

PM7_COSMO_Area_square_ang 295.08

PM7_COSMO_Volue_cubic_ang 329.73

PM7_Electron_Affinity_ev 2.27

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 6.468

PM7_Global_Hardness_ev 3.234

PM7_Global_Softness_ev 0.30921459492888065

PM7_Chemical_Potential_ev -5.504

PM7_Electronigativity_ev 5.504

PM7_Back_Donation_Energy_ev -0.8085

PM7_Electrophilicity_ev 4.6836759431045145

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

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

Canonical_SMILES Cc1cc(O)c2c(c1)ccc1c2C(=O)c2cccc(c2C1=O)O

InChI 1/C19H12O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-8,20-21H,1H3

InChI_3D 1S/C19H12O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-8,20-21H,1H3

AuxInfo 1/0/N:19,1,3,5,2,4,6,7,14,8,10,11,15,16,9,13,12,18,17,22,23,21,20/rA:35nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s8;s3;s4;s9d11;d10;s6d7;d5s13;s7d9;s10s12;s11s13;s14;d17;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s22;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;-3.5002,.0122,0;-3.5161,-4.0056,0;-5.2438,-3.9996,0;-2.6216,.5198,0;-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;-4.8105,-4.2491,0;-2.6185,1.0198,0;

Duplicates ChEBI32212

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32212.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32212.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32212.sdf

Formula	C₁₉H₁₂O₄
MW	304.3
InChIKey	NFUYRESOTVGLRL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.3348
PSA	74.6
MR	86.267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.25749
PM7_Total_Energy_ev	-3676.21108
PM7_Electronic_Energy_ev	-26068.35533
PM7_Dipole_Debye	0.87861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	-2.27
PM7_COSMO_Area_square_ang	295.08
PM7_COSMO_Volue_cubic_ang	329.73
PM7_Electron_Affinity_ev	2.27
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	6.468
PM7_Global_Hardness_ev	3.234
PM7_Global_Softness_ev	0.30921459492888065
PM7_Chemical_Potential_ev	-5.504
PM7_Electronigativity_ev	5.504
PM7_Back_Donation_Energy_ev	-0.8085
PM7_Electrophilicity_ev	4.6836759431045145
OPENEYE_Name	1,8-dihydroxy-3-methyl-benzo[a]anthracene-7,12-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3ccc4cc(cc(c4c3C2=O)O)C
Canonical_SMILES	Cc1cc(O)c2c(c1)ccc1c2C(=O)c2cccc(c2C1=O)O
InChI	1/C19H12O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-8,20-21H,1H3
InChI_3D	1S/C19H12O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-8,20-21H,1H3
AuxInfo	1/0/N:19,1,3,5,2,4,6,7,14,8,10,11,15,16,9,13,12,18,17,22,23,21,20/rA:35nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s8;s3;s4;s9d11;d10;s6d7;d5s13;s7d9;s10s12;s11s13;s14;d17;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s22;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;-3.5002,.0122,0;-3.5161,-4.0056,0;-5.2438,-3.9996,0;-2.6216,.5198,0;-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;-4.8105,-4.2491,0;-2.6185,1.0198,0;
Duplicates	ChEBI32212
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32212.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32212.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32212.sdf