CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185197_s0 (99855)

Formula C₂₈H₃₄O₁₅

MW 610.57

InChIKey ZCPYLKAFDGTUCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 15

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.91

logP -1.2405

PSA 223.29

MR 141.106

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -558.96324

PM7_Total_Energy_ev -8325.77124

PM7_Electronic_Energy_ev -82701.22407

PM7_Dipole_Debye 7.77127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 542.42

PM7_COSMO_Volue_cubic_ang 667.39

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 8.774

PM7_Global_Hardness_ev 4.387

PM7_Global_Softness_ev 0.22794620469569182

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -1.09675

PM7_Electrophilicity_ev 2.701978687029861

OPENEYE_Name (2~{S})-2-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-methoxy-phenyl]-5-hydroxy-7-methoxy-chroman-4-one

SMILES c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)OC)O2)OC)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2CC(=O)c3c(O2)cc(cc3O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@]([C@@H]1O)(O)CO

InChI 1/C28H34O15/c1-37-13-6-14(31)21-15(32)8-17(40-19(21)7-13)12-3-4-16(18(5-12)38-2)41-26-24(23(34)22(33)20(9-29)42-26)43-27-25(35)28(36,10-30)11-39-27/h3-7,17,20,22-27,29-31,33-36H,8-11H2,1-2H3

InChI_3D 1S/C28H34O15/c1-37-13-6-14(31)21-15(32)8-17(40-19(21)7-13)12-3-4-16(18(5-12)38-2)41-26-24(23(34)22(33)20(9-29)42-26)43-27-25(35)28(36,10-30)11-39-27/h3-7,17,20,22-27,29-31,33-36H,8-11H2,1-2H3/t17-,20+,22+,23-,24+,25+,26+,27-,28-/m0/s1

AuxInfo 1/0/N:26,25,1,2,3,5,4,14,27,28,15,7,11,12,13,9,16,10,8,21,6,18,17,19,20,22,23,24,38,39,33,29,35,34,36,37,42,41,31,30,40,32,43/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;;s7s14;;s17;s17;;s18;s19;s20;s15s20;;;s21;s24;d13;s8s16;s15s23;s21s22;s12;s17;s18;s20;s24;s27;s28;s9s22;s10s25;s11s26;s19s23;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;/rC:4.807,2.1146,0;5.1556,3.0519,0;3.179,2.7149,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5127,3.8246,0;3.5211,3.66,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3013,10.3803,0;3.4774,1.0034,0;7.844,5.6261,0;7.8437,4.626,0;6.981,6.1313,0;5.5747,9.3758,0;6.9716,4.1262,0;6.1089,5.6314,0;4.7423,8.8217,0;5.302,10.3394,0;3.2274,5.367,0;-1.732,1.0005,0;8.0949,2.7843,0;5.1889,12.0858,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.954,9.4377,0;6.0998,4.6263,0;.8675,-1.4978,0;8.4493,7.268,0;9.5675,4.9278,0;7.2001,10.0242,0;6.2876,10.5088,0;8.7368,2.0175,0;5.1242,13.0837,0;5.1229,5.4648,0;2.8815,4.4287,0;-.8675,1.5031,0;5.8616,7.4765,0;5.1268,1.7303,0;5.6485,3.136,0;2.6865,2.6286,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.8167,10.5035,0;4.3735,10.8751,0;3.9696,.9156,0;8.3362,5.5382,0;8.0137,4.1558,0;7.3043,6.5127,0;5.8071,8.933,0;6.6505,3.7429,0;5.9403,6.1022,0;4.3942,8.4628,0;3.6965,5.194,0;2.7583,5.5399,0;3.4003,5.8361,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;8.4783,3.1052,0;7.7115,2.4633,0;4.6899,12.0534,0;5.6878,12.1181,0;1.3004,-1.748,0;8.942,7.3528,0;9.8884,4.5444,0;7.5928,9.7146,0;6.4606,10.9779,0;9.2293,2.1037,0;4.676,13.3052,0;

Duplicates ChEBI185197_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185197_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185197_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185197_s0.sdf

Formula	C₂₈H₃₄O₁₅
MW	610.57
InChIKey	ZCPYLKAFDGTUCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	15
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.91
logP	-1.2405
PSA	223.29
MR	141.106
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-558.96324
PM7_Total_Energy_ev	-8325.77124
PM7_Electronic_Energy_ev	-82701.22407
PM7_Dipole_Debye	7.77127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	542.42
PM7_COSMO_Volue_cubic_ang	667.39
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	8.774
PM7_Global_Hardness_ev	4.387
PM7_Global_Softness_ev	0.22794620469569182
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-1.09675
PM7_Electrophilicity_ev	2.701978687029861
OPENEYE_Name	(2~{S})-2-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-methoxy-phenyl]-5-hydroxy-7-methoxy-chroman-4-one
SMILES	c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)OC)O2)OC)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2CC(=O)c3c(O2)cc(cc3O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@]([C@@H]1O)(O)CO
InChI	1/C28H34O15/c1-37-13-6-14(31)21-15(32)8-17(40-19(21)7-13)12-3-4-16(18(5-12)38-2)41-26-24(23(34)22(33)20(9-29)42-26)43-27-25(35)28(36,10-30)11-39-27/h3-7,17,20,22-27,29-31,33-36H,8-11H2,1-2H3
InChI_3D	1S/C28H34O15/c1-37-13-6-14(31)21-15(32)8-17(40-19(21)7-13)12-3-4-16(18(5-12)38-2)41-26-24(23(34)22(33)20(9-29)42-26)43-27-25(35)28(36,10-30)11-39-27/h3-7,17,20,22-27,29-31,33-36H,8-11H2,1-2H3/t17-,20+,22+,23-,24+,25+,26+,27-,28-/m0/s1
AuxInfo	1/0/N:26,25,1,2,3,5,4,14,27,28,15,7,11,12,13,9,16,10,8,21,6,18,17,19,20,22,23,24,38,39,33,29,35,34,36,37,42,41,31,30,40,32,43/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;;s7s14;;s17;s17;;s18;s19;s20;s15s20;;;s21;s24;d13;s8s16;s15s23;s21s22;s12;s17;s18;s20;s24;s27;s28;s9s22;s10s25;s11s26;s19s23;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;/rC:4.807,2.1146,0;5.1556,3.0519,0;3.179,2.7149,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5127,3.8246,0;3.5211,3.66,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3013,10.3803,0;3.4774,1.0034,0;7.844,5.6261,0;7.8437,4.626,0;6.981,6.1313,0;5.5747,9.3758,0;6.9716,4.1262,0;6.1089,5.6314,0;4.7423,8.8217,0;5.302,10.3394,0;3.2274,5.367,0;-1.732,1.0005,0;8.0949,2.7843,0;5.1889,12.0858,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.954,9.4377,0;6.0998,4.6263,0;.8675,-1.4978,0;8.4493,7.268,0;9.5675,4.9278,0;7.2001,10.0242,0;6.2876,10.5088,0;8.7368,2.0175,0;5.1242,13.0837,0;5.1229,5.4648,0;2.8815,4.4287,0;-.8675,1.5031,0;5.8616,7.4765,0;5.1268,1.7303,0;5.6485,3.136,0;2.6865,2.6286,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.8167,10.5035,0;4.3735,10.8751,0;3.9696,.9156,0;8.3362,5.5382,0;8.0137,4.1558,0;7.3043,6.5127,0;5.8071,8.933,0;6.6505,3.7429,0;5.9403,6.1022,0;4.3942,8.4628,0;3.6965,5.194,0;2.7583,5.5399,0;3.4003,5.8361,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;8.4783,3.1052,0;7.7115,2.4633,0;4.6899,12.0534,0;5.6878,12.1181,0;1.3004,-1.748,0;8.942,7.3528,0;9.8884,4.5444,0;7.5928,9.7146,0;6.4606,10.9779,0;9.2293,2.1037,0;4.676,13.3052,0;
Duplicates	ChEBI185197_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185197_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185197_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185197_s0.sdf