CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191718_s0 (105479)

Formula C₃₀H₃₄O₁₇

MW 666.59

InChIKey FPEYXBLVSDJZDD-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 17

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -0.32

logP -0.1087

PSA 261.34

MR 157.263

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -633.44377

PM7_Total_Energy_ev -9162.20142

PM7_Electronic_Energy_ev -89008.18139

PM7_Dipole_Debye 8.05213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 598.1

PM7_COSMO_Volue_cubic_ang 732.04

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -5.228

PM7_Electronigativity_ev 5.228

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 3.547765316718588

OPENEYE_Name (3~{S})-3-hydroxy-5-[5-hydroxy-6,8-dimethoxy-2-[3-methoxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-4-oxo-chromen-7-yl]oxy-3-methyl-5-oxo-pentanoic acid

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)OC)OC(=O)CC(C)(CC(=O)O)O)OC)OC)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2OC)c2cc(=O)c3c(o2)c(OC)c(c(c3O)OC)OC(=O)C[C@](CC(=O)O)(O)C)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C30H34O17/c1-30(40,9-18(33)34)10-19(35)47-28-26(42-3)22(37)20-13(32)8-15(44-25(20)27(28)43-4)12-5-6-14(16(7-12)41-2)45-29-24(39)23(38)21(36)17(11-31)46-29/h5-8,17,21,23-24,29,31,36-40H,9-11H2,1-4H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H34O17/c1-30(40,9-18(33)34)10-19(35)47-28-26(42-3)22(37)20-13(32)8-15(44-25(20)27(28)43-4)12-5-6-14(16(7-12)41-2)45-29-24(39)23(38)21(36)17(11-31)46-29/h5-8,17,21,23-24,29,31,36-40H,9-11H2,1-4H3,(H,33,34)/t17-,21-,23+,24+,29-,30+/m1/s1

AuxInfo 1/1/N:23,24,26,25,1,2,3,13,27,28,29,4,15,7,14,8,21,16,17,5,19,9,18,20,6,12,10,11,22,30,41,31,32,37,33,39,36,38,40,42,45,47,46,34,44,35,43/E:(33,34)/F:23,24,26,25,1,2,3,13,27,28,29,4,15,7,14,8,21,16,17,5,19,9,18,20,6,12,10,11,22,30,41,31,37,32,33,39,36,38,40,42,45,47,46,34,44,35,43/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;;s4d13;s5s13;;;;s18;s18;s19;s20;;;;;s16;s17;s21;s23s27s28;d15;d16;d17;s6s14;s21s22;s9;s16;s18;s19;s20;s29;s30;s11s17;s7s22;s8s24;s10s25;s12s26;s1;s2;s3;s13;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s36;s37;s38;s39;s40;s41;s42;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.2021,2.9901,0;-1.732,1.0005,0;7.2374,5.7121,0;8.2237,5.5473,0;6.597,4.9441,0;8.5732,4.6048,0;6.9464,4.0016,0;-3.9645,1.1278,0;6.9532,-.0061,0;.0014,3.0135,0;-.8639,-1.5013,0;-4.3346,2.4927,0;-2.5996,1.4979,0;9.7113,3.2754,0;-3.4671,1.9953,0;2.5998,-1.5032,0;-5.2051,3.9901,0;-1.729,.0005,0;2.6052,1.5109,0;7.9363,3.8271,0;.8675,-1.4978,0;-6.0666,2.4875,0;5.7175,6.5795,0;8.2099,7.2972,0;5.7335,4.4397,0;10.3617,2.5158,0;-2.9697,2.8628,0;-.8675,1.5031,0;6.9485,3.0016,0;6.9541,.9939,0;.8676,2.5138,0;-.8653,-.5013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;7.4051,6.1832,0;8.7155,5.6375,0;6.274,5.3258,0;9.0042,4.8582,0;6.4544,3.9128,0;-4.3982,1.3765,0;-3.5307,.8791,0;-4.2132,.694,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-4.0859,2.9265,0;-4.5833,2.059,0;-2.8483,1.0642,0;-2.3509,1.9317,0;10.0912,3.6006,0;9.3315,2.9502,0;1.3004,-1.748,0;-6.5004,2.7362,0;5.7149,7.0795,0;8.6409,7.5506,0;5.2992,4.6875,0;10.8532,2.6075,0;-3.221,3.2951,0;

Duplicates ChEBI191718_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191718_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191718_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191718_s0.sdf

Formula	C₃₀H₃₄O₁₇
MW	666.59
InChIKey	FPEYXBLVSDJZDD-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	17
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-0.32
logP	-0.1087
PSA	261.34
MR	157.263
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-633.44377
PM7_Total_Energy_ev	-9162.20142
PM7_Electronic_Energy_ev	-89008.18139
PM7_Dipole_Debye	8.05213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	598.1
PM7_COSMO_Volue_cubic_ang	732.04
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-5.228
PM7_Electronigativity_ev	5.228
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	3.547765316718588
OPENEYE_Name	(3~{S})-3-hydroxy-5-[5-hydroxy-6,8-dimethoxy-2-[3-methoxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-4-oxo-chromen-7-yl]oxy-3-methyl-5-oxo-pentanoic acid
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)OC)OC(=O)CC(C)(CC(=O)O)O)OC)OC)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2OC)c2cc(=O)c3c(o2)c(OC)c(c(c3O)OC)OC(=O)C[C@](CC(=O)O)(O)C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C30H34O17/c1-30(40,9-18(33)34)10-19(35)47-28-26(42-3)22(37)20-13(32)8-15(44-25(20)27(28)43-4)12-5-6-14(16(7-12)41-2)45-29-24(39)23(38)21(36)17(11-31)46-29/h5-8,17,21,23-24,29,31,36-40H,9-11H2,1-4H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H34O17/c1-30(40,9-18(33)34)10-19(35)47-28-26(42-3)22(37)20-13(32)8-15(44-25(20)27(28)43-4)12-5-6-14(16(7-12)41-2)45-29-24(39)23(38)21(36)17(11-31)46-29/h5-8,17,21,23-24,29,31,36-40H,9-11H2,1-4H3,(H,33,34)/t17-,21-,23+,24+,29-,30+/m1/s1
AuxInfo	1/1/N:23,24,26,25,1,2,3,13,27,28,29,4,15,7,14,8,21,16,17,5,19,9,18,20,6,12,10,11,22,30,41,31,32,37,33,39,36,38,40,42,45,47,46,34,44,35,43/E:(33,34)/F:23,24,26,25,1,2,3,13,27,28,29,4,15,7,14,8,21,16,17,5,19,9,18,20,6,12,10,11,22,30,41,31,37,32,33,39,36,38,40,42,45,47,46,34,44,35,43/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;;s4d13;s5s13;;;;s18;s18;s19;s20;;;;;s16;s17;s21;s23s27s28;d15;d16;d17;s6s14;s21s22;s9;s16;s18;s19;s20;s29;s30;s11s17;s7s22;s8s24;s10s25;s12s26;s1;s2;s3;s13;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s36;s37;s38;s39;s40;s41;s42;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.2021,2.9901,0;-1.732,1.0005,0;7.2374,5.7121,0;8.2237,5.5473,0;6.597,4.9441,0;8.5732,4.6048,0;6.9464,4.0016,0;-3.9645,1.1278,0;6.9532,-.0061,0;.0014,3.0135,0;-.8639,-1.5013,0;-4.3346,2.4927,0;-2.5996,1.4979,0;9.7113,3.2754,0;-3.4671,1.9953,0;2.5998,-1.5032,0;-5.2051,3.9901,0;-1.729,.0005,0;2.6052,1.5109,0;7.9363,3.8271,0;.8675,-1.4978,0;-6.0666,2.4875,0;5.7175,6.5795,0;8.2099,7.2972,0;5.7335,4.4397,0;10.3617,2.5158,0;-2.9697,2.8628,0;-.8675,1.5031,0;6.9485,3.0016,0;6.9541,.9939,0;.8676,2.5138,0;-.8653,-.5013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;7.4051,6.1832,0;8.7155,5.6375,0;6.274,5.3258,0;9.0042,4.8582,0;6.4544,3.9128,0;-4.3982,1.3765,0;-3.5307,.8791,0;-4.2132,.694,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-4.0859,2.9265,0;-4.5833,2.059,0;-2.8483,1.0642,0;-2.3509,1.9317,0;10.0912,3.6006,0;9.3315,2.9502,0;1.3004,-1.748,0;-6.5004,2.7362,0;5.7149,7.0795,0;8.6409,7.5506,0;5.2992,4.6875,0;10.8532,2.6075,0;-3.221,3.2951,0;
Duplicates	ChEBI191718_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191718_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191718_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191718_s0.sdf