CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193263 (106628)

Formula C₁₉H₂₀O₇

MW 360.36

InChIKey KLFQXCVGEVYPOF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 2.0449

PSA 119.61

MR 92.4306

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.97081

PM7_Total_Energy_ev -4670.69408

PM7_Electronic_Energy_ev -36313.93864

PM7_Dipole_Debye 2.89068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 347.3

PM7_COSMO_Volue_cubic_ang 402.13

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 2.371582131822863

OPENEYE_Name (2~{R},3~{R},8~{R},10~{S})-2-(3,4-dihydroxyphenyl)-10-methyl-2,3,4,8,9,10-hexahydropyrano[2,3-h]chromene-3,5,8-triol

SMILES c1cc(c(cc1C2C(Cc3c(c4c(cc3O)OC(CC4C)O)O2)O)O)O

Canonical_SMILES O[C@H]1C[C@H](C)c2c(O1)cc(c1c2O[C@@H]([C@@H](C1)O)c1ccc(c(c1)O)O)O

InChI 1/C19H20O7/c1-8-4-16(24)25-15-7-12(21)10-6-14(23)18(26-19(10)17(8)15)9-2-3-11(20)13(22)5-9/h2-3,5,7-8,14,16,18,20-24H,4,6H2,1H3

InChI_3D 1S/C19H20O7/c1-8-4-16(24)25-15-7-12(21)10-6-14(23)18(26-19(10)17(8)15)9-2-3-11(20)13(22)5-9/h2-3,5,7-8,14,16,18,20-24H,4,6H2,1H3/t8-,14+,16+,18+/m0/s1

AuxInfo 1/0/N:19,1,2,14,3,13,4,15,5,7,10,12,11,17,8,18,6,16,9,22,24,23,25,26,21,20/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;d6s7;s2;s3d10;s4d7;s7;;s6s14;s5;s13s16;s14;s15;s9s16;s8s18;s10;s11;s12;s17;s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s22;s23;s24;s25;s26;/rC:1.6018,-2.2096,0;1.7729,-3.1948,0;-.1086,-2.5016,0;3.0288,1.7326,0;.6649,-1.8597,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;.9994,-3.8368,0;.0547,-3.4934,0;2.0203,1.7335,0;.5098,.866,0;4.5328,-.9029,0;3.5212,-.8973,0;.4981,-.8737,0;;5.0414,-.0275,0;3.8171,-2.6221,0;1.5058,-.8814,0;4.5383,.8534,0;1.1705,-4.822,0;-.7149,-4.132,0;1.5231,2.6011,0;-1.3478,-1.1162,0;6.3782,-1.1569,0;1.9865,-1.8903,0;2.2421,-3.3677,0;-.577,-2.3266,0;3.2806,2.1646,0;.0412,1.0405,0;.5998,1.3578,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.0507,-1.0666,0;.0272,-1.0418,0;-.3806,.3242,0;5.4257,.2923,0;3.3243,-2.7066,0;4.3099,-2.5375,0;3.9017,-3.1149,0;1.6399,-4.9942,0;-.6307,-4.6249,0;1.0231,2.6027,0;-1.8165,-.9422,0;6.8486,-.9875,0;

Duplicates ChEBI193263

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193263.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193263.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193263.sdf

Formula	C₁₉H₂₀O₇
MW	360.36
InChIKey	KLFQXCVGEVYPOF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	2.0449
PSA	119.61
MR	92.4306
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.97081
PM7_Total_Energy_ev	-4670.69408
PM7_Electronic_Energy_ev	-36313.93864
PM7_Dipole_Debye	2.89068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	347.3
PM7_COSMO_Volue_cubic_ang	402.13
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	2.371582131822863
OPENEYE_Name	(2~{R},3~{R},8~{R},10~{S})-2-(3,4-dihydroxyphenyl)-10-methyl-2,3,4,8,9,10-hexahydropyrano[2,3-h]chromene-3,5,8-triol
SMILES	c1cc(c(cc1C2C(Cc3c(c4c(cc3O)OC(CC4C)O)O2)O)O)O
Canonical_SMILES	O[C@H]1C[C@H](C)c2c(O1)cc(c1c2O[C@@H]([C@@H](C1)O)c1ccc(c(c1)O)O)O
InChI	1/C19H20O7/c1-8-4-16(24)25-15-7-12(21)10-6-14(23)18(26-19(10)17(8)15)9-2-3-11(20)13(22)5-9/h2-3,5,7-8,14,16,18,20-24H,4,6H2,1H3
InChI_3D	1S/C19H20O7/c1-8-4-16(24)25-15-7-12(21)10-6-14(23)18(26-19(10)17(8)15)9-2-3-11(20)13(22)5-9/h2-3,5,7-8,14,16,18,20-24H,4,6H2,1H3/t8-,14+,16+,18+/m0/s1
AuxInfo	1/0/N:19,1,2,14,3,13,4,15,5,7,10,12,11,17,8,18,6,16,9,22,24,23,25,26,21,20/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;d6s7;s2;s3d10;s4d7;s7;;s6s14;s5;s13s16;s14;s15;s9s16;s8s18;s10;s11;s12;s17;s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s22;s23;s24;s25;s26;/rC:1.6018,-2.2096,0;1.7729,-3.1948,0;-.1086,-2.5016,0;3.0288,1.7326,0;.6649,-1.8597,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;.9994,-3.8368,0;.0547,-3.4934,0;2.0203,1.7335,0;.5098,.866,0;4.5328,-.9029,0;3.5212,-.8973,0;.4981,-.8737,0;;5.0414,-.0275,0;3.8171,-2.6221,0;1.5058,-.8814,0;4.5383,.8534,0;1.1705,-4.822,0;-.7149,-4.132,0;1.5231,2.6011,0;-1.3478,-1.1162,0;6.3782,-1.1569,0;1.9865,-1.8903,0;2.2421,-3.3677,0;-.577,-2.3266,0;3.2806,2.1646,0;.0412,1.0405,0;.5998,1.3578,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.0507,-1.0666,0;.0272,-1.0418,0;-.3806,.3242,0;5.4257,.2923,0;3.3243,-2.7066,0;4.3099,-2.5375,0;3.9017,-3.1149,0;1.6399,-4.9942,0;-.6307,-4.6249,0;1.0231,2.6027,0;-1.8165,-.9422,0;6.8486,-.9875,0;
Duplicates	ChEBI193263
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193263.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193263.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193263.sdf