CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191752_s0 (105506)

Formula C₃₀H₃₄O₁₇

MW 666.59

InChIKey YCOQCRMFNLZUCL-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 17

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -1.89

logP -1.1396

PSA 268.43

MR 151.23

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -672.73324

PM7_Total_Energy_ev -9163.88838

PM7_Electronic_Energy_ev -95198.48584

PM7_Dipole_Debye 5.79416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 574.01

PM7_COSMO_Volue_cubic_ang 739.76

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 8.757

PM7_Global_Hardness_ev 4.3785

PM7_Global_Softness_ev 0.2283887175973507

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.094625

PM7_Electrophilicity_ev 2.797482042937079

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

SMILES c1cc(ccc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)OC5C(C(C(C(O5)C)O)O)O)O2)O

Canonical_SMILES OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C30H34O17/c1-11-23(37)25(39)27(41)29(43-11)47-28-26(40)24(38)19(10-42-21(36)9-20(34)35)46-30(28)44-14-6-15(32)22-16(33)8-17(45-18(22)7-14)12-2-4-13(31)5-3-12/h2-7,11,17,19,23-32,37-41H,8-10H2,1H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H34O17/c1-11-23(37)25(39)27(41)29(43-11)47-28-26(40)24(38)19(10-42-21(36)9-20(34)35)46-30(28)44-14-6-15(32)22-16(33)8-17(45-18(22)7-14)12-2-4-13(31)5-3-12/h2-7,11,17,19,23-32,37-41H,8-10H2,1H3,(H,34,35)/t11-,17+,19+,23-,24-,25-,26+,27-,28+,29+,30+/m0/s1

AuxInfo 1/1/N:28,1,2,3,4,6,5,16,29,30,24,8,10,11,12,13,17,9,25,14,15,7,20,21,18,19,22,23,26,27,37,38,31,32,39,33,42,43,40,41,44,46,35,45,34,36,47/E:(2,3)(4,5)(34,35)/F:28,1,2,3,4,6,5,16,29,30,24,8,10,11,12,13,17,9,25,14,15,7,20,21,18,19,22,23,26,27,37,38,31,39,32,33,42,43,40,41,44,46,35,45,34,36,47/E:(2,3)(4,5)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;;;s13;s8s16;;;s18;s19;s18;s19;s20;s21;s22;s23;s24;s14s15;s25;d13;d14;d15;s9s17;s24s26;s25s27;s10;s12;s14;s18;s19;s20;s21;s22;s11s27;s15s30;s23s26;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s30;s30;s37;s38;s39;s40;s41;s42;s43;s44;/rC:4.8077,2.1103,0;3.179,2.7081,0;5.1541,3.054,0;3.5253,3.6518,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;4.8369,7.2693,0;3.1138,6.2539,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.5737,2.5753,0;-.5834,4.9639,0;-4.9277,3.5106,0;.4031,4.8,0;-3.5876,2.4086,0;-1.2231,4.1953,0;-4.2892,4.287,0;.7535,3.8578,0;-2.9492,3.185,0;-.8728,3.2531,0;-3.9602,5.2313,0;3.9753,6.7616,0;2.2612,4.7462,0;2.5998,-1.5032,0;5.7073,6.777,0;2.2434,6.7462,0;2.6052,1.5109,0;-3.2967,4.1281,0;.1173,3.0796,0;4.8591,4.7683,0;.8675,-1.4978,0;4.828,8.2692,0;-4.558,.8254,0;-2.1041,5.8299,0;-6.4328,2.6177,0;.3876,6.5499,0;-2.0643,1.5471,0;-.8675,1.5031,0;3.1227,5.2539,0;-2.0861,3.6901,0;5.1275,1.726,0;2.6865,2.6219,0;5.6469,3.138,0;3.2038,4.0347,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-5.0651,2.4832,0;-.4161,5.4351,0;-5.2532,3.8901,0;.8948,4.8907,0;-3.7549,1.9374,0;-1.5464,4.5767,0;-4.7252,4.5318,0;1.079,3.4783,0;-2.6247,2.8045,0;-1.3647,3.1638,0;-4.4324,5.3958,0;-3.4881,5.0668,0;-3.7957,5.7035,0;4.2292,6.3308,0;3.7215,7.1923,0;2.0073,5.177,0;2.515,4.3155,0;5.3518,4.8538,0;.4343,-1.7476,0;5.2588,8.5231,0;-4.9888,.5715,0;-2.1071,6.3299,0;-6.8687,2.8626,0;-.0476,6.796,0;-2.0599,1.0472,0;

Duplicates ChEBI191752_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191752_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191752_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191752_s0.sdf

Formula	C₃₀H₃₄O₁₇
MW	666.59
InChIKey	YCOQCRMFNLZUCL-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	17
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-1.89
logP	-1.1396
PSA	268.43
MR	151.23
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-672.73324
PM7_Total_Energy_ev	-9163.88838
PM7_Electronic_Energy_ev	-95198.48584
PM7_Dipole_Debye	5.79416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	574.01
PM7_COSMO_Volue_cubic_ang	739.76
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	8.757
PM7_Global_Hardness_ev	4.3785
PM7_Global_Softness_ev	0.2283887175973507
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.094625
PM7_Electrophilicity_ev	2.797482042937079
OPENEYE_Name	3-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-[(2~{R})-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-7-yl]oxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid
SMILES	c1cc(ccc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)OC5C(C(C(C(O5)C)O)O)O)O2)O
Canonical_SMILES	OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C30H34O17/c1-11-23(37)25(39)27(41)29(43-11)47-28-26(40)24(38)19(10-42-21(36)9-20(34)35)46-30(28)44-14-6-15(32)22-16(33)8-17(45-18(22)7-14)12-2-4-13(31)5-3-12/h2-7,11,17,19,23-32,37-41H,8-10H2,1H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H34O17/c1-11-23(37)25(39)27(41)29(43-11)47-28-26(40)24(38)19(10-42-21(36)9-20(34)35)46-30(28)44-14-6-15(32)22-16(33)8-17(45-18(22)7-14)12-2-4-13(31)5-3-12/h2-7,11,17,19,23-32,37-41H,8-10H2,1H3,(H,34,35)/t11-,17+,19+,23-,24-,25-,26+,27-,28+,29+,30+/m0/s1
AuxInfo	1/1/N:28,1,2,3,4,6,5,16,29,30,24,8,10,11,12,13,17,9,25,14,15,7,20,21,18,19,22,23,26,27,37,38,31,32,39,33,42,43,40,41,44,46,35,45,34,36,47/E:(2,3)(4,5)(34,35)/F:28,1,2,3,4,6,5,16,29,30,24,8,10,11,12,13,17,9,25,14,15,7,20,21,18,19,22,23,26,27,37,38,31,39,32,33,42,43,40,41,44,46,35,45,34,36,47/E:(2,3)(4,5)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;;;s13;s8s16;;;s18;s19;s18;s19;s20;s21;s22;s23;s24;s14s15;s25;d13;d14;d15;s9s17;s24s26;s25s27;s10;s12;s14;s18;s19;s20;s21;s22;s11s27;s15s30;s23s26;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s30;s30;s37;s38;s39;s40;s41;s42;s43;s44;/rC:4.8077,2.1103,0;3.179,2.7081,0;5.1541,3.054,0;3.5253,3.6518,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;4.8369,7.2693,0;3.1138,6.2539,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.5737,2.5753,0;-.5834,4.9639,0;-4.9277,3.5106,0;.4031,4.8,0;-3.5876,2.4086,0;-1.2231,4.1953,0;-4.2892,4.287,0;.7535,3.8578,0;-2.9492,3.185,0;-.8728,3.2531,0;-3.9602,5.2313,0;3.9753,6.7616,0;2.2612,4.7462,0;2.5998,-1.5032,0;5.7073,6.777,0;2.2434,6.7462,0;2.6052,1.5109,0;-3.2967,4.1281,0;.1173,3.0796,0;4.8591,4.7683,0;.8675,-1.4978,0;4.828,8.2692,0;-4.558,.8254,0;-2.1041,5.8299,0;-6.4328,2.6177,0;.3876,6.5499,0;-2.0643,1.5471,0;-.8675,1.5031,0;3.1227,5.2539,0;-2.0861,3.6901,0;5.1275,1.726,0;2.6865,2.6219,0;5.6469,3.138,0;3.2038,4.0347,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-5.0651,2.4832,0;-.4161,5.4351,0;-5.2532,3.8901,0;.8948,4.8907,0;-3.7549,1.9374,0;-1.5464,4.5767,0;-4.7252,4.5318,0;1.079,3.4783,0;-2.6247,2.8045,0;-1.3647,3.1638,0;-4.4324,5.3958,0;-3.4881,5.0668,0;-3.7957,5.7035,0;4.2292,6.3308,0;3.7215,7.1923,0;2.0073,5.177,0;2.515,4.3155,0;5.3518,4.8538,0;.4343,-1.7476,0;5.2588,8.5231,0;-4.9888,.5715,0;-2.1071,6.3299,0;-6.8687,2.8626,0;-.0476,6.796,0;-2.0599,1.0472,0;
Duplicates	ChEBI191752_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191752_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191752_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191752_s0.sdf