CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191713_s0 (105474)

Formula C₃₀H₃₄O₁₇

MW 666.59

InChIKey CHERSZWRLITUDE-UHFFFAOYNA-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 4

Chiral_Centers 6

ONatoms 17

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -0.22

logP 0.5766

PSA 250.34

MR 157.426

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -627.64814

PM7_Total_Energy_ev -9161.72483

PM7_Electronic_Energy_ev -99087.06224

PM7_Dipole_Debye 5.84691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 532.53

PM7_COSMO_Volue_cubic_ang 740.99

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 3.365907652995213

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

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

Canonical_SMILES O=COC[C@@](CC(=O)OC[C@H]1O[C@@H](Oc2c(OC)c(O)c3c(c2OC)oc(cc3=O)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O)(O)C

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

InChI_3D 1S/C30H34O17/c1-30(39,11-43-12-31)9-19(34)44-10-18-21(35)23(37)24(38)29(46-18)47-28-26(41-3)22(36)20-15(33)8-16(45-25(20)27(28)42-4)13-5-6-14(32)17(7-13)40-2/h5-8,12,18,21,23-24,29,32,35-39H,9-11H2,1-4H3/t18-,21-,23+,24+,29+,30-/m1/s1

AuxInfo 1/0/N:23,24,26,25,1,2,3,13,27,28,29,16,4,7,15,14,8,21,17,5,19,9,18,20,6,12,10,11,22,30,32,36,31,33,39,37,38,40,41,43,45,44,46,47,34,35,42/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;;s4d13;s5s13;;;;s18;s18;s19;s20;;;;;s17;s21;;s23s27s29;d15;d16;d17;s6s14;s21s22;s7;s9;s18;s19;s20;s30;s11s22;s8s24;s10s25;s12s26;s16s29;s17s28;s1;s2;s3;s13;s16;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;/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;-10.0146,4.0448,0;-5.6712,2.5834,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-7.9044,2.6975,0;6.9532,-.0061,0;.0014,3.0135,0;-.8639,-1.5013,0;-6.5417,3.0756,0;-3.9393,2.5988,0;-8.2826,4.0602,0;-7.4121,3.5679,0;2.5998,-1.5032,0;-10.0057,3.0448,0;-5.6624,1.5834,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9485,3.0016,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-2.7101,-.7154,0;-6.9199,4.4384,0;-.8675,1.5031,0;6.9541,.9939,0;.8676,2.5138,0;-.8653,-.5013,0;-9.153,4.5525,0;-4.8097,3.0911,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;-10.4498,4.2909,0;-3.8501,.305,0;-4.034,1.7125,0;-1.9383,-.0214,0;-2.9029,2.5782,0;-1.4088,.6191,0;-8.3396,2.9436,0;-7.4692,2.4513,0;-8.1505,2.2623,0;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;-6.2956,3.5109,0;-6.7878,2.6404,0;-3.6931,3.034,0;-4.1854,2.1636,0;-8.0364,4.4954,0;-8.5287,3.625,0;6.9475,3.5016,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.2129,-.0564,0;-2.3868,-1.0968,0;-6.4199,4.4428,0;

Duplicates ChEBI191713_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191713_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191713_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191713_s0.sdf

Formula	C₃₀H₃₄O₁₇
MW	666.59
InChIKey	CHERSZWRLITUDE-UHFFFAOYNA-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	4
Chiral_Centers	6
ONatoms	17
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-0.22
logP	0.5766
PSA	250.34
MR	157.426
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-627.64814
PM7_Total_Energy_ev	-9161.72483
PM7_Electronic_Energy_ev	-99087.06224
PM7_Dipole_Debye	5.84691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	532.53
PM7_COSMO_Volue_cubic_ang	740.99
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	3.365907652995213
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6,8-dimethoxy-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl (3~{R})-4-formyloxy-3-hydroxy-3-methyl-butanoate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)OC)OC4C(C(C(C(O4)COC(=O)CC(C)(COC=O)O)O)O)O)OC)OC)O
Canonical_SMILES	O=COC[C@@](CC(=O)OC[C@H]1O[C@@H](Oc2c(OC)c(O)c3c(c2OC)oc(cc3=O)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O)(O)C
InChI	1/C30H34O17/c1-30(39,11-43-12-31)9-19(34)44-10-18-21(35)23(37)24(38)29(46-18)47-28-26(41-3)22(36)20-15(33)8-16(45-25(20)27(28)42-4)13-5-6-14(32)17(7-13)40-2/h5-8,12,18,21,23-24,29,32,35-39H,9-11H2,1-4H3
InChI_3D	1S/C30H34O17/c1-30(39,11-43-12-31)9-19(34)44-10-18-21(35)23(37)24(38)29(46-18)47-28-26(41-3)22(36)20-15(33)8-16(45-25(20)27(28)42-4)13-5-6-14(32)17(7-13)40-2/h5-8,12,18,21,23-24,29,32,35-39H,9-11H2,1-4H3/t18-,21-,23+,24+,29+,30-/m1/s1
AuxInfo	1/0/N:23,24,26,25,1,2,3,13,27,28,29,16,4,7,15,14,8,21,17,5,19,9,18,20,6,12,10,11,22,30,32,36,31,33,39,37,38,40,41,43,45,44,46,47,34,35,42/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;;s4d13;s5s13;;;;s18;s18;s19;s20;;;;;s17;s21;;s23s27s29;d15;d16;d17;s6s14;s21s22;s7;s9;s18;s19;s20;s30;s11s22;s8s24;s10s25;s12s26;s16s29;s17s28;s1;s2;s3;s13;s16;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;/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;-10.0146,4.0448,0;-5.6712,2.5834,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-7.9044,2.6975,0;6.9532,-.0061,0;.0014,3.0135,0;-.8639,-1.5013,0;-6.5417,3.0756,0;-3.9393,2.5988,0;-8.2826,4.0602,0;-7.4121,3.5679,0;2.5998,-1.5032,0;-10.0057,3.0448,0;-5.6624,1.5834,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9485,3.0016,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-2.7101,-.7154,0;-6.9199,4.4384,0;-.8675,1.5031,0;6.9541,.9939,0;.8676,2.5138,0;-.8653,-.5013,0;-9.153,4.5525,0;-4.8097,3.0911,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;-10.4498,4.2909,0;-3.8501,.305,0;-4.034,1.7125,0;-1.9383,-.0214,0;-2.9029,2.5782,0;-1.4088,.6191,0;-8.3396,2.9436,0;-7.4692,2.4513,0;-8.1505,2.2623,0;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;-6.2956,3.5109,0;-6.7878,2.6404,0;-3.6931,3.034,0;-4.1854,2.1636,0;-8.0364,4.4954,0;-8.5287,3.625,0;6.9475,3.5016,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.2129,-.0564,0;-2.3868,-1.0968,0;-6.4199,4.4428,0;
Duplicates	ChEBI191713_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191713_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191713_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191713_s0.sdf