CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188390_s0 (102719)

Formula C₁₉H₂₄O₁₆

MW 508.39

InChIKey HNANYZDYDZPKDC-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.87

logP -4.6745

PSA 273.36

MR 104.176

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -639.12739

PM7_Total_Energy_ev -7381.75827

PM7_Electronic_Energy_ev -64882.90096

PM7_Dipole_Debye 3.0187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 427.73

PM7_COSMO_Volue_cubic_ang 533

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 3.053954084000464

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2,3-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxycarbonyl-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1c(cc(c(c1O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C(=O)OC3C(C(OC(C3O)O)CO)O

Canonical_SMILES OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)OC(=O)c1cc(O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)c(c(c1)O)O)O

InChI 1/C19H24O16/c20-3-7-9(23)14(13(27)18(31)32-7)34-17(30)4-1-5(21)8(22)6(2-4)33-19-12(26)10(24)11(25)15(35-19)16(28)29/h1-2,7,9-15,18-27,31H,3H2,(H,28,29)/f/h28H

InChI_3D 1S/C19H24O16/c20-3-7-9(23)14(13(27)18(31)32-7)34-17(30)4-1-5(21)8(22)6(2-4)33-19-12(26)10(24)11(25)15(35-19)16(28)29/h1-2,7,9-15,18-27,31H,3H2,(H,28,29)/t7-,9-,10+,11-,12+,13+,14+,15-,18-,19+/m1/s1

AuxInfo 1/1/N:1,2,19,3,4,5,16,6,13,11,10,14,15,12,9,8,7,18,17,33,24,25,29,28,27,30,31,21,26,20,32,23,34,35,22/E:(28,29)/F:1,2,19,3,4,5,16,6,13,11,10,14,15,12,9,8,7,18,17,33,24,25,29,28,27,30,31,26,21,20,32,23,34,35,22/rA:59cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s9;s10;;s12;s11;s12;s13;s14;s15;s16;d7;d8;s9s17;s16s18;s4;s6;s8;s10;s11;s13;s14;s15;s18;s19;s5s17;s7s12;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:4.1762,2.9424,0;2.8395,1.8364,0;3.825,2.0061,0;3.5354,3.7169,0;2.1987,2.6108,0;2.5434,3.555,0;4.4625,1.2356,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;5.2297,-1.05,0;6.0942,-1.5526,0;.8675,.4975,0;4.3592,-1.5423,0;6.0883,-2.5578,0;.8675,1.5027,0;4.3533,-2.5475,0;6.6835,-4.2034,0;5.4485,1.4025,0;-.5734,3.2096,0;0,2.0104,0;5.2178,-3.0603,0;3.8867,4.6532,0;1.9059,4.3255,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;6.6993,.0895,0;1.8525,.6702,0;2.6338,-1.8343,0;4.002,-3.4838,0;7.0237,-5.1438,0;1.2132,2.441,0;4.114,.2983,0;4.6694,3.0251,0;2.666,1.3674,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;5.553,-.6685,0;6.5862,-1.6419,0;1.0376,.0273,0;4.1919,-1.0712,0;6.581,-2.4729,0;1.3597,1.4149,0;3.8616,-2.4568,0;7.1537,-4.0333,0;6.2134,-4.3735,0;4.3799,4.7351,0;2.0801,4.7941,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.192,.1743,0;2.1735,.2869,0;2.315,-1.4491,0;4.3196,-3.87,0;7.5159,-5.2316,0;

Duplicates ChEBI188390_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188390_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188390_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188390_s0.sdf

Formula	C₁₉H₂₄O₁₆
MW	508.39
InChIKey	HNANYZDYDZPKDC-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.87
logP	-4.6745
PSA	273.36
MR	104.176
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-639.12739
PM7_Total_Energy_ev	-7381.75827
PM7_Electronic_Energy_ev	-64882.90096
PM7_Dipole_Debye	3.0187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	427.73
PM7_COSMO_Volue_cubic_ang	533
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	3.053954084000464
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2,3-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxycarbonyl-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(cc(c(c1O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C(=O)OC3C(C(OC(C3O)O)CO)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)OC(=O)c1cc(O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)c(c(c1)O)O)O
InChI	1/C19H24O16/c20-3-7-9(23)14(13(27)18(31)32-7)34-17(30)4-1-5(21)8(22)6(2-4)33-19-12(26)10(24)11(25)15(35-19)16(28)29/h1-2,7,9-15,18-27,31H,3H2,(H,28,29)/f/h28H
InChI_3D	1S/C19H24O16/c20-3-7-9(23)14(13(27)18(31)32-7)34-17(30)4-1-5(21)8(22)6(2-4)33-19-12(26)10(24)11(25)15(35-19)16(28)29/h1-2,7,9-15,18-27,31H,3H2,(H,28,29)/t7-,9-,10+,11-,12+,13+,14+,15-,18-,19+/m1/s1
AuxInfo	1/1/N:1,2,19,3,4,5,16,6,13,11,10,14,15,12,9,8,7,18,17,33,24,25,29,28,27,30,31,21,26,20,32,23,34,35,22/E:(28,29)/F:1,2,19,3,4,5,16,6,13,11,10,14,15,12,9,8,7,18,17,33,24,25,29,28,27,30,31,26,21,20,32,23,34,35,22/rA:59cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s9;s10;;s12;s11;s12;s13;s14;s15;s16;d7;d8;s9s17;s16s18;s4;s6;s8;s10;s11;s13;s14;s15;s18;s19;s5s17;s7s12;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:4.1762,2.9424,0;2.8395,1.8364,0;3.825,2.0061,0;3.5354,3.7169,0;2.1987,2.6108,0;2.5434,3.555,0;4.4625,1.2356,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;5.2297,-1.05,0;6.0942,-1.5526,0;.8675,.4975,0;4.3592,-1.5423,0;6.0883,-2.5578,0;.8675,1.5027,0;4.3533,-2.5475,0;6.6835,-4.2034,0;5.4485,1.4025,0;-.5734,3.2096,0;0,2.0104,0;5.2178,-3.0603,0;3.8867,4.6532,0;1.9059,4.3255,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;6.6993,.0895,0;1.8525,.6702,0;2.6338,-1.8343,0;4.002,-3.4838,0;7.0237,-5.1438,0;1.2132,2.441,0;4.114,.2983,0;4.6694,3.0251,0;2.666,1.3674,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;5.553,-.6685,0;6.5862,-1.6419,0;1.0376,.0273,0;4.1919,-1.0712,0;6.581,-2.4729,0;1.3597,1.4149,0;3.8616,-2.4568,0;7.1537,-4.0333,0;6.2134,-4.3735,0;4.3799,4.7351,0;2.0801,4.7941,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.192,.1743,0;2.1735,.2869,0;2.315,-1.4491,0;4.3196,-3.87,0;7.5159,-5.2316,0;
Duplicates	ChEBI188390_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188390_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188390_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188390_s0.sdf