CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191809_s0 (105559)

Formula C₃₀H₃₂O₁₉

MW 696.57

InChIKey PSZBCORWZMVATQ-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 19

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -3.36

logP -2.7458

PSA 312.8

MR 156.572

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -730.96927

PM7_Total_Energy_ev -9726.5687

PM7_Electronic_Energy_ev -101058.10623

PM7_Dipole_Debye 6.73666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 567.49

PM7_COSMO_Volue_cubic_ang 727.78

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 3.00337417949636

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C30H32O19/c31-8-15-20(37)23(40)25(42)29(47-15)45-12-5-13(33)19-14(6-12)46-27(10-1-3-11(32)4-2-10)28(22(19)39)49-30-26(43)24(41)21(38)16(48-30)9-44-18(36)7-17(34)35/h1-6,15-16,20-21,23-26,29-33,37-38,40-43H,7-9H2,(H,34,35)/f/h34H

InChI_3D 1S/C30H32O19/c31-8-15-20(37)23(40)25(42)29(47-15)45-12-5-13(33)19-14(6-12)46-27(10-1-3-11(32)4-2-10)28(22(19)39)49-30-26(43)24(41)21(38)16(48-30)9-44-18(36)7-17(34)35/h1-6,15-16,20-21,23-26,29-33,37-38,40-43H,7-9H2,(H,34,35)/t15-,16+,20+,21+,23-,24-,25-,26-,29+,30-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,28,29,30,7,10,11,12,9,24,25,16,17,8,20,21,14,18,19,22,23,13,15,26,27,46,37,38,32,39,33,42,43,31,40,41,44,45,49,47,34,35,36,48/E:(1,2)(3,4)(34,35)/F:1,2,3,4,6,5,28,29,30,7,10,11,12,9,24,25,16,17,8,20,21,14,18,19,22,23,13,15,26,27,46,37,38,39,32,33,42,43,31,40,41,44,45,49,47,34,35,36,48/E:(1,2)(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;;s18;s19;s18;s19;s20;s21;s22;s23;s16s17;s24;s25;d14;d16;d17;s9s13;s24s26;s25s27;s10;s12;s16;s18;s19;s20;s21;s22;s23;s29;s11s26;s15s27;s17s30;s1;s2;s3;s4;s5;s6;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;10.6874,.9355,0;9.3857,-.583,0;-3.3584,.3957,0;5.2766,-3.5934,0;-3.7096,1.332,0;6.263,-3.4291,0;-2.3728,.226,0;4.6366,-2.8249,0;-3.0688,2.1065,0;6.613,-2.4868,0;-1.732,1.0005,0;4.9866,-1.8826,0;10.0366,.1763,0;-2.4882,3.7574,0;7.752,-1.1582,0;2.5998,-1.5032,0;10.3553,1.8787,0;9.7178,-1.5262,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;11.6703,.7515,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;-5.2173,.4436,0;6.248,-5.179,0;-1.5038,-.2688,0;3.7734,-2.3201,0;-2.1564,4.7007,0;-.8675,1.5031,0;4.9893,-.8827,0;8.4028,-.3989,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;-3.8501,.305,0;5.444,-4.0645,0;-4.034,1.7125,0;6.7547,-3.5197,0;-2.5415,-.2447,0;4.3134,-3.2064,0;-3.504,2.3526,0;7.0439,-2.7405,0;-1.4088,.6191,0;4.4946,-1.7935,0;9.6569,.5017,0;10.4162,-.1492,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;1.3004,-1.748,0;11.9957,1.1311,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;-5.6525,.6898,0;6.6789,-5.4327,0;-1.5008,-.7688,0;3.339,-2.5676,0;-2.4819,5.0802,0;

Duplicates ChEBI191809_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191809_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191809_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191809_s0.sdf

Formula	C₃₀H₃₂O₁₉
MW	696.57
InChIKey	PSZBCORWZMVATQ-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	19
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-3.36
logP	-2.7458
PSA	312.8
MR	156.572
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-730.96927
PM7_Total_Energy_ev	-9726.5687
PM7_Electronic_Energy_ev	-101058.10623
PM7_Dipole_Debye	6.73666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	567.49
PM7_COSMO_Volue_cubic_ang	727.78
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	3.00337417949636
OPENEYE_Name	3-oxo-3-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-tetrahydropyran-2-yl]methoxy]propanoic acid
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C30H32O19/c31-8-15-20(37)23(40)25(42)29(47-15)45-12-5-13(33)19-14(6-12)46-27(10-1-3-11(32)4-2-10)28(22(19)39)49-30-26(43)24(41)21(38)16(48-30)9-44-18(36)7-17(34)35/h1-6,15-16,20-21,23-26,29-33,37-38,40-43H,7-9H2,(H,34,35)/f/h34H
InChI_3D	1S/C30H32O19/c31-8-15-20(37)23(40)25(42)29(47-15)45-12-5-13(33)19-14(6-12)46-27(10-1-3-11(32)4-2-10)28(22(19)39)49-30-26(43)24(41)21(38)16(48-30)9-44-18(36)7-17(34)35/h1-6,15-16,20-21,23-26,29-33,37-38,40-43H,7-9H2,(H,34,35)/t15-,16+,20+,21+,23-,24-,25-,26-,29+,30-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,28,29,30,7,10,11,12,9,24,25,16,17,8,20,21,14,18,19,22,23,13,15,26,27,46,37,38,32,39,33,42,43,31,40,41,44,45,49,47,34,35,36,48/E:(1,2)(3,4)(34,35)/F:1,2,3,4,6,5,28,29,30,7,10,11,12,9,24,25,16,17,8,20,21,14,18,19,22,23,13,15,26,27,46,37,38,39,32,33,42,43,31,40,41,44,45,49,47,34,35,36,48/E:(1,2)(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;;s18;s19;s18;s19;s20;s21;s22;s23;s16s17;s24;s25;d14;d16;d17;s9s13;s24s26;s25s27;s10;s12;s16;s18;s19;s20;s21;s22;s23;s29;s11s26;s15s27;s17s30;s1;s2;s3;s4;s5;s6;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;10.6874,.9355,0;9.3857,-.583,0;-3.3584,.3957,0;5.2766,-3.5934,0;-3.7096,1.332,0;6.263,-3.4291,0;-2.3728,.226,0;4.6366,-2.8249,0;-3.0688,2.1065,0;6.613,-2.4868,0;-1.732,1.0005,0;4.9866,-1.8826,0;10.0366,.1763,0;-2.4882,3.7574,0;7.752,-1.1582,0;2.5998,-1.5032,0;10.3553,1.8787,0;9.7178,-1.5262,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;11.6703,.7515,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;-5.2173,.4436,0;6.248,-5.179,0;-1.5038,-.2688,0;3.7734,-2.3201,0;-2.1564,4.7007,0;-.8675,1.5031,0;4.9893,-.8827,0;8.4028,-.3989,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;-3.8501,.305,0;5.444,-4.0645,0;-4.034,1.7125,0;6.7547,-3.5197,0;-2.5415,-.2447,0;4.3134,-3.2064,0;-3.504,2.3526,0;7.0439,-2.7405,0;-1.4088,.6191,0;4.4946,-1.7935,0;9.6569,.5017,0;10.4162,-.1492,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;1.3004,-1.748,0;11.9957,1.1311,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;-5.6525,.6898,0;6.6789,-5.4327,0;-1.5008,-.7688,0;3.339,-2.5676,0;-2.4819,5.0802,0;
Duplicates	ChEBI191809_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191809_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191809_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191809_s0.sdf