CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5479 (2315)

Formula C₁₉H₂₁NO₈

MW 391.38

InChIKey KJOKSAQCWDHTOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.2045

PSA 123.64

MR 97.4824

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.44151

PM7_Total_Energy_ev -5163.28333

PM7_Electronic_Energy_ev -41546.80257

PM7_Dipole_Debye 5.88755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -1.554

PM7_COSMO_Area_square_ang 371.5

PM7_COSMO_Volue_cubic_ang 437.48

PM7_Electron_Affinity_ev 1.554

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 7.105

PM7_Global_Hardness_ev 3.5525

PM7_Global_Softness_ev 0.28149190710767064

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -0.888125

PM7_Electrophilicity_ev 3.670139655172414

OPENEYE_Name (2~{S},3~{R},4~{R},5~{R},6~{S})-2-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-6-methyl-tetrahydropyran-3,4,5-triol

SMILES c1cc(c(c2c1c(c3ccoc3n2)OC)OC)OC4C(C(C(C(O4)C)O)O)O

Canonical_SMILES COc1c(ccc2c1nc1occc1c2OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C19H21NO8/c1-8-13(21)14(22)15(23)19(27-8)28-11-5-4-9-12(17(11)25-3)20-18-10(6-7-26-18)16(9)24-2/h4-8,13-15,19,21-23H,1-3H3

InChI_3D 1S/C19H21NO8/c1-8-13(21)14(22)15(23)19(27-8)28-11-5-4-9-12(17(11)25-3)20-18-10(6-7-26-18)16(9)24-2/h4-8,13-15,19,21-23H,1-3H3/t8-,13-,14+,15+,19-/m0/s1

AuxInfo 1/0/N:17,18,19,1,2,3,4,15,5,6,8,7,13,12,14,9,10,11,16,20,24,23,25,27,28,21,22,26/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;d5;s2;s5d6;s7d8;s6;;s12;s12;s13;s14;s15;;;s7d11;s4s11;s15s16;s12;s13;s14;s8s16;s9s18;s10s19;s1;s2;s3;s4;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s24;s25;/rC:.8671,-.5065,0;;4.4389,-.3208,0;5.0282,.4889,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;.0051,1.0096,0;2.6071,-.5099,0;.8772,1.5129,0;3.4876,.9907,0;-3.3566,.4185,0;-3.7026,1.3567,0;-2.3721,.2432,0;-3.0575,2.1276,0;-1.7269,1.0141,0;-3.9252,2.6248,0;3.4631,-2.0156,0;1.7486,3.0098,0;2.6189,1.5014,0;4.4402,1.2993,0;-2.0664,1.9602,0;-3.356,-1.3315,0;-5.2153,.4768,0;-1.5059,-.2564,0;-.8596,1.5119,0;2.6004,-1.5099,0;.8808,2.5129,0;.8649,-1.0065,0;-.4343,-.2478,0;4.593,-.7964,0;5.5282,.4885,0;-3.8488,.3305,0;-4.0249,1.739,0;-2.5434,-.2265,0;-2.889,2.5983,0;-1.4058,.6309,0;-4.1737,2.1909,0;-3.6766,3.0586,0;-4.359,2.8733,0;3.716,-1.5843,0;3.2102,-2.447,0;3.8945,-2.2685,0;1.9971,2.5758,0;1.5002,3.4437,0;2.1826,3.2582,0;-3.7889,-1.5817,0;-5.6491,.7254,0;-1.5057,-.7564,0;

Duplicates ChEBI5479

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5479.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5479.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5479.sdf

Formula	C₁₉H₂₁NO₈
MW	391.38
InChIKey	KJOKSAQCWDHTOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.2045
PSA	123.64
MR	97.4824
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.44151
PM7_Total_Energy_ev	-5163.28333
PM7_Electronic_Energy_ev	-41546.80257
PM7_Dipole_Debye	5.88755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-1.554
PM7_COSMO_Area_square_ang	371.5
PM7_COSMO_Volue_cubic_ang	437.48
PM7_Electron_Affinity_ev	1.554
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	7.105
PM7_Global_Hardness_ev	3.5525
PM7_Global_Softness_ev	0.28149190710767064
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-0.888125
PM7_Electrophilicity_ev	3.670139655172414
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{S})-2-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(c2c1c(c3ccoc3n2)OC)OC)OC4C(C(C(C(O4)C)O)O)O
Canonical_SMILES	COc1c(ccc2c1nc1occc1c2OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C19H21NO8/c1-8-13(21)14(22)15(23)19(27-8)28-11-5-4-9-12(17(11)25-3)20-18-10(6-7-26-18)16(9)24-2/h4-8,13-15,19,21-23H,1-3H3
InChI_3D	1S/C19H21NO8/c1-8-13(21)14(22)15(23)19(27-8)28-11-5-4-9-12(17(11)25-3)20-18-10(6-7-26-18)16(9)24-2/h4-8,13-15,19,21-23H,1-3H3/t8-,13-,14+,15+,19-/m0/s1
AuxInfo	1/0/N:17,18,19,1,2,3,4,15,5,6,8,7,13,12,14,9,10,11,16,20,24,23,25,27,28,21,22,26/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;d5;s2;s5d6;s7d8;s6;;s12;s12;s13;s14;s15;;;s7d11;s4s11;s15s16;s12;s13;s14;s8s16;s9s18;s10s19;s1;s2;s3;s4;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s24;s25;/rC:.8671,-.5065,0;;4.4389,-.3208,0;5.0282,.4889,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;.0051,1.0096,0;2.6071,-.5099,0;.8772,1.5129,0;3.4876,.9907,0;-3.3566,.4185,0;-3.7026,1.3567,0;-2.3721,.2432,0;-3.0575,2.1276,0;-1.7269,1.0141,0;-3.9252,2.6248,0;3.4631,-2.0156,0;1.7486,3.0098,0;2.6189,1.5014,0;4.4402,1.2993,0;-2.0664,1.9602,0;-3.356,-1.3315,0;-5.2153,.4768,0;-1.5059,-.2564,0;-.8596,1.5119,0;2.6004,-1.5099,0;.8808,2.5129,0;.8649,-1.0065,0;-.4343,-.2478,0;4.593,-.7964,0;5.5282,.4885,0;-3.8488,.3305,0;-4.0249,1.739,0;-2.5434,-.2265,0;-2.889,2.5983,0;-1.4058,.6309,0;-4.1737,2.1909,0;-3.6766,3.0586,0;-4.359,2.8733,0;3.716,-1.5843,0;3.2102,-2.447,0;3.8945,-2.2685,0;1.9971,2.5758,0;1.5002,3.4437,0;2.1826,3.2582,0;-3.7889,-1.5817,0;-5.6491,.7254,0;-1.5057,-.7564,0;
Duplicates	ChEBI5479
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5479.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5479.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5479.sdf