CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32211 (10130)

Formula C₁₉H₁₄O₅

MW 322.32

InChIKey UGEKKXLEYACFTD-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 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.0475

PSA 91.67

MR 85.6323

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.46847

PM7_Total_Energy_ev -3999.1321

PM7_Electronic_Energy_ev -29420.52569

PM7_Dipole_Debye 4.87941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -1.725

PM7_COSMO_Area_square_ang 306.06

PM7_COSMO_Volue_cubic_ang 353.33

PM7_Electron_Affinity_ev 1.725

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -5.63

PM7_Electronigativity_ev 5.63

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 4.058501920614597

OPENEYE_Name (3~{R})-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

SMILES c1cc2c(c(c1)O)C(=O)c3ccc4c(c3C2=O)C(=O)CC(C4)(C)O

Canonical_SMILES O=C1C[C@](C)(O)Cc2c1c1c(cc2)C(=O)c2c(C1=O)cccc2O

InChI 1/C19H14O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,20,24H,7-8H2,1H3

InChI_3D 1S/C19H14O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,20,24H,7-8H2,1H3/t19-/m1/s1

AuxInfo 1/0/N:19,1,2,5,4,3,16,17,11,6,7,12,15,9,10,8,14,13,18,23,22,21,20,24/rA:38cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;d7;s8;d6;s4d9;d5s10;s6s8;s7s10;s9;s11;s15;s16s17;s18;d13;d14;d15;s12;s18;s1;s2;s3;s4;s5;s16;s16;s17;s17;s19;s19;s19;s23;s24;/rC:-6.1156,-1.4914,0;-5.2449,-.9818,0;-1.771,-3.0096,0;-.8964,-2.5132,0;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-5.2449,-2.9996,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;-1.7588,.0143,0;-.0106,-1.0132,0;-.874,.5136,0;;.6127,1.6392,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-2.6216,.5198,0;-5.2438,-3.9996,0;1.7204,-.3203,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-1.774,-3.5096,0;-.4654,-2.7667,0;-6.5483,-2.7508,0;.4826,-.9311,0;.1563,-1.4845,0;-1.1919,.8995,0;-.5494,.8939,0;.1443,1.8143,0;1.081,1.4642,0;.7877,2.1076,0;-4.8105,-4.2491,0;2.0455,.0596,0;

Duplicates ChEBI32211

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32211.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32211.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32211.sdf

Formula	C₁₉H₁₄O₅
MW	322.32
InChIKey	UGEKKXLEYACFTD-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	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.0475
PSA	91.67
MR	85.6323
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.46847
PM7_Total_Energy_ev	-3999.1321
PM7_Electronic_Energy_ev	-29420.52569
PM7_Dipole_Debye	4.87941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-1.725
PM7_COSMO_Area_square_ang	306.06
PM7_COSMO_Volue_cubic_ang	353.33
PM7_Electron_Affinity_ev	1.725
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-5.63
PM7_Electronigativity_ev	5.63
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	4.058501920614597
OPENEYE_Name	(3~{R})-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES	c1cc2c(c(c1)O)C(=O)c3ccc4c(c3C2=O)C(=O)CC(C4)(C)O
Canonical_SMILES	O=C1C[C@](C)(O)Cc2c1c1c(cc2)C(=O)c2c(C1=O)cccc2O
InChI	1/C19H14O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,20,24H,7-8H2,1H3
InChI_3D	1S/C19H14O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,20,24H,7-8H2,1H3/t19-/m1/s1
AuxInfo	1/0/N:19,1,2,5,4,3,16,17,11,6,7,12,15,9,10,8,14,13,18,23,22,21,20,24/rA:38cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;d7;s8;d6;s4d9;d5s10;s6s8;s7s10;s9;s11;s15;s16s17;s18;d13;d14;d15;s12;s18;s1;s2;s3;s4;s5;s16;s16;s17;s17;s19;s19;s19;s23;s24;/rC:-6.1156,-1.4914,0;-5.2449,-.9818,0;-1.771,-3.0096,0;-.8964,-2.5132,0;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-5.2449,-2.9996,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;-1.7588,.0143,0;-.0106,-1.0132,0;-.874,.5136,0;;.6127,1.6392,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-2.6216,.5198,0;-5.2438,-3.9996,0;1.7204,-.3203,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-1.774,-3.5096,0;-.4654,-2.7667,0;-6.5483,-2.7508,0;.4826,-.9311,0;.1563,-1.4845,0;-1.1919,.8995,0;-.5494,.8939,0;.1443,1.8143,0;1.081,1.4642,0;.7877,2.1076,0;-4.8105,-4.2491,0;2.0455,.0596,0;
Duplicates	ChEBI32211
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32211.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32211.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32211.sdf