CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182846_s0 (97791)

Formula C₁₉H₂₀O₆

MW 344.36

InChIKey UTAIBCIOWTVUDJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 1.1735

PSA 115.06

MR 88.6409

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.14658

PM7_Total_Energy_ev -4375.25573

PM7_Electronic_Energy_ev -35761.07459

PM7_Dipole_Debye 5.72432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 316.52

PM7_COSMO_Volue_cubic_ang 388.22

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 2.7983230822391154

OPENEYE_Name (3~{S},6~{a}~{R},7~{S},12~{a}~{S})-6~{a},7,8,12~{a}-tetrahydroxy-3-methyl-2,3,4,5,6,7-hexahydrobenzo[a]anthracene-1,12-dione

SMILES c1cc2c(c(c1)O)C(C3(CCC4=C(C3(C2=O)O)C(=O)CC(C4)C)O)O

Canonical_SMILES C[C@@H]1CC(=O)C2=C(C1)CC[C@@]1([C@]2(O)C(=O)c2cccc(c2[C@@H]1O)O)O

InChI 1/C19H20O6/c1-9-7-10-5-6-18(24)17(23)14-11(3-2-4-12(14)20)16(22)19(18,25)15(10)13(21)8-9/h2-4,9,17,20,23-25H,5-8H2,1H3

InChI_3D 1S/C19H20O6/c1-9-7-10-5-6-18(24)17(23)14-11(3-2-4-12(14)20)16(22)19(18,25)15(10)13(21)8-9/h2-4,9,17,20,23-25H,5-8H2,1H3/t9-,17-,18+,19+/m0/s1

AuxInfo 1/0/N:19,1,2,3,11,14,12,13,16,9,4,6,10,5,8,7,15,18,17,22,21,20,23,25,24/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;d8;s8;s9;s9;s10;s11;s5;s12s13;s7s8;s14s15s17;s16;d7;d10;s6;s15;s17;s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s22;s23;s24;s25;/rC:-6.1156,-1.4914,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-5.2449,-2.9996,0;-3.5031,-.9878,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-1.7588,.0143,0;-.8964,-2.5132,0;-.0106,-1.0132,0;-.874,.5136,0;-1.771,-3.0096,0;-3.5117,-3.0056,0;;-2.6308,-1.4988,0;-2.6355,-2.5051,0;.6127,1.6392,0;-3.5002,.0122,0;-2.6216,.5198,0;-5.2438,-3.9996,0;-2.3929,-4.3512,0;-1.7659,-2.0007,0;-3.4992,-2.0011,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;-.4033,-2.4304,0;-.7291,-2.9844,0;.4826,-.9311,0;.1563,-1.4845,0;-1.1919,.8995,0;-.5494,.8939,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-3.8348,-3.3872,0;.4916,-.0915,0;.1443,1.8143,0;1.081,1.4642,0;.7877,2.1076,0;-4.8106,-4.2491,0;-2.566,-4.8203,0;-1.3323,-1.7517,0;-3.4969,-1.5011,0;

Duplicates ChEBI182846_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182846_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182846_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182846_s0.sdf

Formula	C₁₉H₂₀O₆
MW	344.36
InChIKey	UTAIBCIOWTVUDJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	1.1735
PSA	115.06
MR	88.6409
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.14658
PM7_Total_Energy_ev	-4375.25573
PM7_Electronic_Energy_ev	-35761.07459
PM7_Dipole_Debye	5.72432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	316.52
PM7_COSMO_Volue_cubic_ang	388.22
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	2.7983230822391154
OPENEYE_Name	(3~{S},6~{a}~{R},7~{S},12~{a}~{S})-6~{a},7,8,12~{a}-tetrahydroxy-3-methyl-2,3,4,5,6,7-hexahydrobenzo[a]anthracene-1,12-dione
SMILES	c1cc2c(c(c1)O)C(C3(CCC4=C(C3(C2=O)O)C(=O)CC(C4)C)O)O
Canonical_SMILES	C[C@@H]1CC(=O)C2=C(C1)CC[C@@]1([C@]2(O)C(=O)c2cccc(c2[C@@H]1O)O)O
InChI	1/C19H20O6/c1-9-7-10-5-6-18(24)17(23)14-11(3-2-4-12(14)20)16(22)19(18,25)15(10)13(21)8-9/h2-4,9,17,20,23-25H,5-8H2,1H3
InChI_3D	1S/C19H20O6/c1-9-7-10-5-6-18(24)17(23)14-11(3-2-4-12(14)20)16(22)19(18,25)15(10)13(21)8-9/h2-4,9,17,20,23-25H,5-8H2,1H3/t9-,17-,18+,19+/m0/s1
AuxInfo	1/0/N:19,1,2,3,11,14,12,13,16,9,4,6,10,5,8,7,15,18,17,22,21,20,23,25,24/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;d8;s8;s9;s9;s10;s11;s5;s12s13;s7s8;s14s15s17;s16;d7;d10;s6;s15;s17;s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s22;s23;s24;s25;/rC:-6.1156,-1.4914,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-5.2449,-2.9996,0;-3.5031,-.9878,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-1.7588,.0143,0;-.8964,-2.5132,0;-.0106,-1.0132,0;-.874,.5136,0;-1.771,-3.0096,0;-3.5117,-3.0056,0;;-2.6308,-1.4988,0;-2.6355,-2.5051,0;.6127,1.6392,0;-3.5002,.0122,0;-2.6216,.5198,0;-5.2438,-3.9996,0;-2.3929,-4.3512,0;-1.7659,-2.0007,0;-3.4992,-2.0011,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;-.4033,-2.4304,0;-.7291,-2.9844,0;.4826,-.9311,0;.1563,-1.4845,0;-1.1919,.8995,0;-.5494,.8939,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-3.8348,-3.3872,0;.4916,-.0915,0;.1443,1.8143,0;1.081,1.4642,0;.7877,2.1076,0;-4.8106,-4.2491,0;-2.566,-4.8203,0;-1.3323,-1.7517,0;-3.4969,-1.5011,0;
Duplicates	ChEBI182846_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182846_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182846_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182846_s0.sdf