CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182228_s0_t0 (97439)

Formula C₁₉H₁₈O₆

MW 342.35

InChIKey KALVKBCVJGXOKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP 1.0458

PSA 107.36

MR 86.4121

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.28839

PM7_Total_Energy_ev -4346.80747

PM7_Electronic_Energy_ev -34693.64043

PM7_Dipole_Debye 3.82173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.684

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 308.83

PM7_COSMO_Volue_cubic_ang 377.44

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 9.684

PM7_Energy_Gap_ev 8.834

PM7_Global_Hardness_ev 4.417

PM7_Global_Softness_ev 0.22639800769753227

PM7_Chemical_Potential_ev -5.267

PM7_Electronigativity_ev 5.267

PM7_Back_Donation_Energy_ev -1.10425

PM7_Electrophilicity_ev 3.1402862802807334

OPENEYE_Name (1~{R},2~{R},4~{R},7~{S},11~{S},19~{S})-1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{13,18}]nonadeca-5(10),13(18),14,16-tetraene-9,12-dione

SMILES c1cc2c(c(c1)O)C(C3(C(C2=O)C4=C(CC(CC4=O)C)C5C3O5)O)O

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

InChI 1/C19H18O6/c1-7-5-9-12(11(21)6-7)14-15(22)8-3-2-4-10(20)13(8)17(23)19(14,24)18-16(9)25-18/h2-4,7,14,16-18,20,23-24H,5-6H2,1H3

InChI_3D 1S/C19H18O6/c1-7-5-9-12(11(21)6-7)14-15(22)8-3-2-4-10(20)13(8)17(23)19(14,24)18-16(9)25-18/h2-4,7,14,16-18,20,23-24H,5-6H2,1H3/t7-,14+,16+,17-,18+,19+/m0/s1

AuxInfo 1/0/N:19,1,2,3,11,12,16,4,9,6,10,8,5,14,7,15,13,17,18,23,21,20,24,25,22/rA:43cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;d8;s8;s9;s10;s5;s7s8;s9;s11s12;s15;s13s14s17;s16;d7;d10;s15s17;s6;s13;s18;s1;s2;s3;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s23;s24;s25;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;-.5,2.5981,0;-.5,4.3301,0;0,5.1962,0;-1.5,4.3301,0;-.5,6.0622,0;-2,5.1962,0;1.5,2.5981,0;0,3.4641,0;1,5.1962,0;-1.5,6.0622,0;1.5,4.3301,0;1,3.4641,0;-3.1445,6.6607,0;-1.5,2.5981,0;-2,3.4641,0;2,5.1962,0;2.5,.866,0;2.266,3.2409,0;.5,2.5981,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.5868,6.5546,0;-.0302,6.2332,0;-2.383,4.8748,0;-2.383,5.5175,0;1.883,2.2767,0;-.5,3.4641,0;1,5.6962,0;-1.4132,6.5546,0;1.933,4.0801,0;-2.9734,7.1306,0;-3.3155,6.1909,0;-3.6143,6.8317,0;2.75,1.299,0;2.7359,3.0699,0;0,2.5981,0;

Duplicates ChEBI182228_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182228_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182228_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182228_s0_t0.sdf

Formula	C₁₉H₁₈O₆
MW	342.35
InChIKey	KALVKBCVJGXOKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	1.0458
PSA	107.36
MR	86.4121
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.28839
PM7_Total_Energy_ev	-4346.80747
PM7_Electronic_Energy_ev	-34693.64043
PM7_Dipole_Debye	3.82173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.684
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	308.83
PM7_COSMO_Volue_cubic_ang	377.44
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	9.684
PM7_Energy_Gap_ev	8.834
PM7_Global_Hardness_ev	4.417
PM7_Global_Softness_ev	0.22639800769753227
PM7_Chemical_Potential_ev	-5.267
PM7_Electronigativity_ev	5.267
PM7_Back_Donation_Energy_ev	-1.10425
PM7_Electrophilicity_ev	3.1402862802807334
OPENEYE_Name	(1~{R},2~{R},4~{R},7~{S},11~{S},19~{S})-1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{13,18}]nonadeca-5(10),13(18),14,16-tetraene-9,12-dione
SMILES	c1cc2c(c(c1)O)C(C3(C(C2=O)C4=C(CC(CC4=O)C)C5C3O5)O)O
Canonical_SMILES	C[C@@H]1CC(=O)C2=C(C1)[C@H]1O[C@H]1[C@]1([C@H]2C(=O)c2cccc(c2[C@@H]1O)O)O
InChI	1/C19H18O6/c1-7-5-9-12(11(21)6-7)14-15(22)8-3-2-4-10(20)13(8)17(23)19(14,24)18-16(9)25-18/h2-4,7,14,16-18,20,23-24H,5-6H2,1H3
InChI_3D	1S/C19H18O6/c1-7-5-9-12(11(21)6-7)14-15(22)8-3-2-4-10(20)13(8)17(23)19(14,24)18-16(9)25-18/h2-4,7,14,16-18,20,23-24H,5-6H2,1H3/t7-,14+,16+,17-,18+,19+/m0/s1
AuxInfo	1/0/N:19,1,2,3,11,12,16,4,9,6,10,8,5,14,7,15,13,17,18,23,21,20,24,25,22/rA:43cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;d8;s8;s9;s10;s5;s7s8;s9;s11s12;s15;s13s14s17;s16;d7;d10;s15s17;s6;s13;s18;s1;s2;s3;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s23;s24;s25;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;-.5,2.5981,0;-.5,4.3301,0;0,5.1962,0;-1.5,4.3301,0;-.5,6.0622,0;-2,5.1962,0;1.5,2.5981,0;0,3.4641,0;1,5.1962,0;-1.5,6.0622,0;1.5,4.3301,0;1,3.4641,0;-3.1445,6.6607,0;-1.5,2.5981,0;-2,3.4641,0;2,5.1962,0;2.5,.866,0;2.266,3.2409,0;.5,2.5981,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.5868,6.5546,0;-.0302,6.2332,0;-2.383,4.8748,0;-2.383,5.5175,0;1.883,2.2767,0;-.5,3.4641,0;1,5.6962,0;-1.4132,6.5546,0;1.933,4.0801,0;-2.9734,7.1306,0;-3.3155,6.1909,0;-3.6143,6.8317,0;2.75,1.299,0;2.7359,3.0699,0;0,2.5981,0;
Duplicates	ChEBI182228_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182228_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182228_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182228_s0_t0.sdf