CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177914_s0 (94135)

Formula C₁₉H₂₀O₈

MW 376.36

InChIKey ONKQUDQLOZFXDC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 1.7254

PSA 136.68

MR 94.8468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.36663

PM7_Total_Energy_ev -4966.15229

PM7_Electronic_Energy_ev -38841.67737

PM7_Dipole_Debye 0.79483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 365.1

PM7_COSMO_Volue_cubic_ang 428.31

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.727

PM7_Global_Hardness_ev 4.3635

PM7_Global_Softness_ev 0.22917382834880257

PM7_Chemical_Potential_ev -4.6335

PM7_Electronigativity_ev 4.6335

PM7_Back_Donation_Energy_ev -1.090875

PM7_Electrophilicity_ev 2.460103386043314

OPENEYE_Name [(2~{S},3~{S})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] (2~{R})-3-hydroxy-2-methyl-propanoate

SMILES c1cc(c(cc1C2C(Cc3c(cc(cc3O)O)O2)OC(=O)C(C)CO)O)O

Canonical_SMILES OC[C@H](C(=O)O[C@H]1Cc2c(O[C@H]1c1ccc(c(c1)O)O)cc(cc2O)O)C

InChI 1/C19H20O8/c1-9(8-20)19(25)27-17-7-12-14(23)5-11(21)6-16(12)26-18(17)10-2-3-13(22)15(24)4-10/h2-6,9,17-18,20-24H,7-8H2,1H3

InChI_3D 1S/C19H20O8/c1-9(8-20)19(25)27-17-7-12-14(23)5-11(21)6-16(12)26-18(17)10-2-3-13(22)15(24)4-10/h2-6,9,17-18,20-24H,7-8H2,1H3/t9-,17+,18+/m1/s1

AuxInfo 1/0/N:17,1,2,3,5,4,14,18,19,6,11,7,9,12,10,8,16,15,13,26,24,22,25,23,20,21,27/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s7;s6;s14s15;;;s13s17s18;d13;s8s15;s9;s10;s11;s12;s18;s13s16;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s22;s23;s24;s25;s26;/rC:3.4407,3.415,0;3.7812,4.3553,0;5.0705,2.8196,0;.868,1.5138,0;;4.0803,2.6463,0;1.736,-.0012,0;1.7374,1.0057,0;4.7713,4.5286,0;5.421,3.7616,0;0,1.0057,0;.868,-.4978,0;5.1024,-.5996,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.9161,.5571,0;6.259,-1.4133,0;6.0876,-.4281,0;4.7583,-1.5385,0;2.6052,1.5109,0;5.1117,5.4689,0;6.406,3.9341,0;-.8675,1.5031,0;.8675,-1.4978,0;6.4305,-2.3985,0;4.4613,.1679,0;2.9482,3.3288,0;3.4597,4.7382,0;5.3903,2.4352,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;5.4235,.4713,0;6.4087,.6428,0;5.8304,1.0497,0;6.7516,-1.3276,0;5.7664,-1.4991,0;6.5802,-.3424,0;4.7897,5.8513,0;6.5776,4.4037,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9,-2.5706,0;

Duplicates ChEBI177914_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177914_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177914_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177914_s0.sdf

Formula	C₁₉H₂₀O₈
MW	376.36
InChIKey	ONKQUDQLOZFXDC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	1.7254
PSA	136.68
MR	94.8468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.36663
PM7_Total_Energy_ev	-4966.15229
PM7_Electronic_Energy_ev	-38841.67737
PM7_Dipole_Debye	0.79483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	365.1
PM7_COSMO_Volue_cubic_ang	428.31
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.727
PM7_Global_Hardness_ev	4.3635
PM7_Global_Softness_ev	0.22917382834880257
PM7_Chemical_Potential_ev	-4.6335
PM7_Electronigativity_ev	4.6335
PM7_Back_Donation_Energy_ev	-1.090875
PM7_Electrophilicity_ev	2.460103386043314
OPENEYE_Name	[(2~{S},3~{S})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] (2~{R})-3-hydroxy-2-methyl-propanoate
SMILES	c1cc(c(cc1C2C(Cc3c(cc(cc3O)O)O2)OC(=O)C(C)CO)O)O
Canonical_SMILES	OC[C@H](C(=O)O[C@H]1Cc2c(O[C@H]1c1ccc(c(c1)O)O)cc(cc2O)O)C
InChI	1/C19H20O8/c1-9(8-20)19(25)27-17-7-12-14(23)5-11(21)6-16(12)26-18(17)10-2-3-13(22)15(24)4-10/h2-6,9,17-18,20-24H,7-8H2,1H3
InChI_3D	1S/C19H20O8/c1-9(8-20)19(25)27-17-7-12-14(23)5-11(21)6-16(12)26-18(17)10-2-3-13(22)15(24)4-10/h2-6,9,17-18,20-24H,7-8H2,1H3/t9-,17+,18+/m1/s1
AuxInfo	1/0/N:17,1,2,3,5,4,14,18,19,6,11,7,9,12,10,8,16,15,13,26,24,22,25,23,20,21,27/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s7;s6;s14s15;;;s13s17s18;d13;s8s15;s9;s10;s11;s12;s18;s13s16;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s22;s23;s24;s25;s26;/rC:3.4407,3.415,0;3.7812,4.3553,0;5.0705,2.8196,0;.868,1.5138,0;;4.0803,2.6463,0;1.736,-.0012,0;1.7374,1.0057,0;4.7713,4.5286,0;5.421,3.7616,0;0,1.0057,0;.868,-.4978,0;5.1024,-.5996,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.9161,.5571,0;6.259,-1.4133,0;6.0876,-.4281,0;4.7583,-1.5385,0;2.6052,1.5109,0;5.1117,5.4689,0;6.406,3.9341,0;-.8675,1.5031,0;.8675,-1.4978,0;6.4305,-2.3985,0;4.4613,.1679,0;2.9482,3.3288,0;3.4597,4.7382,0;5.3903,2.4352,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;5.4235,.4713,0;6.4087,.6428,0;5.8304,1.0497,0;6.7516,-1.3276,0;5.7664,-1.4991,0;6.5802,-.3424,0;4.7897,5.8513,0;6.5776,4.4037,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9,-2.5706,0;
Duplicates	ChEBI177914_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177914_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177914_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177914_s0.sdf