CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191877_s0 (105599)

Formula C₁₉H₂₄O₁₆

MW 508.39

InChIKey DNMGEOQVTJOQSL-PKRZOPRNNA-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 -632.18858

PM7_Total_Energy_ev -7381.58415

PM7_Electronic_Energy_ev -64697.32582

PM7_Dipole_Debye 3.27392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 429.03

PM7_COSMO_Volue_cubic_ang 525.87

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 3.0689816678648456

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2,3-dihydroxy-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-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(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)c2cc(O[C@H]3O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]3O)O)O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C19H24O16/c20-3-7-9(23)10(24)13(27)19(33-7)35-17(31)4-1-5(21)8(22)6(2-4)32-18-14(28)11(25)12(26)15(34-18)16(29)30/h1-2,7,9-15,18-28H,3H2,(H,29,30)/f/h29H

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

AuxInfo 1/1/N:1,2,19,3,4,5,16,6,13,12,11,10,15,14,9,8,7,17,18,33,24,25,30,29,28,27,32,31,21,26,20,34,23,22,35/E:(29,30)/F:1,2,19,3,4,5,16,6,13,12,11,10,15,14,9,8,7,17,18,33,24,25,30,29,28,27,32,31,26,21,20,34,23,22,35/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;s12;s13;s14;s15;s19;s5s17;s7s18;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;;6.0685,-1.6018,0;6.7218,-.8446,0;.8675,.4975,0;5.0851,-1.4204,0;6.3882,.1036,0;.8675,1.5027,0;4.7515,-.4721,0;8.1154,.3854,0;5.4485,1.4025,0;-.5734,3.2096,0;0,2.0104,0;5.4014,.2947,0;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;5.4538,-3.2403,0;7.8295,-2.1995,0;1.8525,.6702,0;3.3588,-1.7073,0;9.1023,.5465,0;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;6.4986,-1.8569,0;7.1577,-.5998,0;1.0376,.0273,0;5.0807,-1.9204,0;6.3956,.6035,0;1.3597,1.4149,0;4.3163,-.7183,0;8.1959,-.1081,0;8.0349,.8789,0;4.3799,4.7351,0;2.0801,4.7941,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.7714,-3.6265,0;8.323,-2.1189,0;2.1735,.2869,0;3.1832,-2.1754,0;9.4188,.1594,0;

Duplicates ChEBI191877_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191877_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191877_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191877_s0.sdf

Formula	C₁₉H₂₄O₁₆
MW	508.39
InChIKey	DNMGEOQVTJOQSL-PKRZOPRNNA-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	-632.18858
PM7_Total_Energy_ev	-7381.58415
PM7_Electronic_Energy_ev	-64697.32582
PM7_Dipole_Debye	3.27392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	429.03
PM7_COSMO_Volue_cubic_ang	525.87
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	3.0689816678648456
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2,3-dihydroxy-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-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(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)c2cc(O[C@H]3O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]3O)O)O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H24O16/c20-3-7-9(23)10(24)13(27)19(33-7)35-17(31)4-1-5(21)8(22)6(2-4)32-18-14(28)11(25)12(26)15(34-18)16(29)30/h1-2,7,9-15,18-28H,3H2,(H,29,30)/f/h29H
InChI_3D	1S/C19H24O16/c20-3-7-9(23)10(24)13(27)19(33-7)35-17(31)4-1-5(21)8(22)6(2-4)32-18-14(28)11(25)12(26)15(34-18)16(29)30/h1-2,7,9-15,18-28H,3H2,(H,29,30)/t7-,9-,10+,11+,12-,13+,14+,15-,18+,19+/m1/s1
AuxInfo	1/1/N:1,2,19,3,4,5,16,6,13,12,11,10,15,14,9,8,7,17,18,33,24,25,30,29,28,27,32,31,21,26,20,34,23,22,35/E:(29,30)/F:1,2,19,3,4,5,16,6,13,12,11,10,15,14,9,8,7,17,18,33,24,25,30,29,28,27,32,31,26,21,20,34,23,22,35/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;s12;s13;s14;s15;s19;s5s17;s7s18;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;;6.0685,-1.6018,0;6.7218,-.8446,0;.8675,.4975,0;5.0851,-1.4204,0;6.3882,.1036,0;.8675,1.5027,0;4.7515,-.4721,0;8.1154,.3854,0;5.4485,1.4025,0;-.5734,3.2096,0;0,2.0104,0;5.4014,.2947,0;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;5.4538,-3.2403,0;7.8295,-2.1995,0;1.8525,.6702,0;3.3588,-1.7073,0;9.1023,.5465,0;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;6.4986,-1.8569,0;7.1577,-.5998,0;1.0376,.0273,0;5.0807,-1.9204,0;6.3956,.6035,0;1.3597,1.4149,0;4.3163,-.7183,0;8.1959,-.1081,0;8.0349,.8789,0;4.3799,4.7351,0;2.0801,4.7941,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.7714,-3.6265,0;8.323,-2.1189,0;2.1735,.2869,0;3.1832,-2.1754,0;9.4188,.1594,0;
Duplicates	ChEBI191877_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191877_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191877_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191877_s0.sdf