CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183515_s0 (98327)

Formula C₄₁H₄₆O₁₅

MW 778.81

InChIKey HITLEOURIXKLBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 106

Rotat_Bonds 25

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 15

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 3.49

logP 3.8035

PSA 212.29

MR 201.656

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -463.29999

PM7_Total_Energy_ev -10081.5463

PM7_Electronic_Energy_ev -117697.03532

PM7_Dipole_Debye 4.94646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 700.85

PM7_COSMO_Volue_cubic_ang 936.37

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 2.9565313386639156

OPENEYE_Name (~{E})-3-[(2~{R},3~{S})-2-[4-[(1~{S},2~{R})-2-hydroxy-2-[4-[(1~{S},2~{R})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-(hydroxymethyl)ethoxy]-3-methoxy-phenyl]-1-(hydroxymethyl)ethoxy]-3,5-dimethoxy-phenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]prop-2-enal

SMILES c1cc(c(cc1C(C(CO)Oc2ccc(cc2OC)C(C(CO)Oc3c(cc(cc3OC)C4C(c5cc(cc(c5O4)OC)C=CC=O)CO)OC)O)O)OC)O

Canonical_SMILES O=C/C=C/c1cc(OC)c2c(c1)[C@@H](CO)[C@@H](O2)c1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)CO)O)CO

InChI 1/C41H46O15/c1-49-30-15-23(8-10-28(30)46)37(47)35(20-44)54-29-11-9-24(16-31(29)50-2)38(48)36(21-45)55-41-33(52-4)17-25(18-34(41)53-5)39-27(19-43)26-13-22(7-6-12-42)14-32(51-3)40(26)56-39/h6-18,27,35-39,43-48H,19-21H2,1-5H3

InChI_3D 1S/C41H46O15/c1-49-30-15-23(8-10-28(30)46)37(47)35(20-44)54-29-11-9-24(16-31(29)50-2)38(48)36(21-45)55-41-33(52-4)17-25(18-34(41)53-5)39-27(19-43)26-13-22(7-6-12-42)14-32(51-3)40(26)56-39/h6-18,27,35-39,43-48H,19-21H2,1-5H3/b7-6+/t27-,35+,36+,37-,38-,39+/m1/s1

AuxInfo 1/0/N:33,34,30,31,32,26,25,1,2,3,4,27,5,6,9,10,7,8,35,36,37,11,14,15,13,12,28,17,18,22,23,19,20,21,40,41,38,39,29,16,24,42,45,46,47,44,48,49,53,54,50,51,52,55,56,43/E:(4,5)(17,18)(33,34)(52,53)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;d5s6;s5;d7s8;s1d9;s2d10;d12;s3;s4;d6s16;s7;d8;s9d17;s10d18;d20s21;s11;w25;s26;s12;s13s28;;;;;;s28;;;s14;s15;s36s38;s37s39;d27;s16s29;s17;s35;s36;s37;s38;s39;s19s30;s20s31;s21s32;s22s33;s23s34;s18s40;s24s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s44;s45;s46;s47;s48;s49;/rC:12.5763,9.6983,0;9.37,5.4906,0;13.5544,9.9063,0;9.6831,6.4403,0;.868,-.4978,0;0,1.0058,0;4.9791,.8598,0;3.8181,2.149,0;12.9322,8.0001,0;7.7206,6.0291,0;;1.736,-.0012,0;4.0289,1.1715,0;12.2618,8.749,0;8.3922,5.2811,0;1.736,1.0058,0;14.2249,9.1573,0;9.0115,7.1882,0;.868,1.5138,0;5.7261,1.5325,0;4.565,2.8217,0;13.9172,8.2004,0;8.0269,6.9864,0;5.5228,2.5168,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;2.6938,-.3125,0;3.2858,.5023,0;1.734,3.0138,0;7.594,.0082,0;5.0952,4.4706,0;14.2724,6.5052,0;6.3803,7.5239,0;1.9819,-1.9112,0;10.1,9.3207,0;7.4653,2.4279,0;11.2827,8.5453,0;8.0832,4.3301,0;10.3037,8.3416,0;7.7743,3.379,0;-2.5959,-1.5038,0;2.6938,1.3169,0;15.203,9.3653,0;1.5751,-2.8247,0;9.8963,10.2997,0;8.4164,2.119,0;11.4864,7.5663,0;9.0343,4.0211,0;.868,2.5138,0;7.3888,.9869,0;4.3541,3.7992,0;14.5842,7.4554,0;7.3587,7.7305,0;9.3246,8.138,0;6.8232,3.6879,0;12.2428,10.0708,0;9.7041,5.1185,0;13.7096,10.3816,0;10.1725,6.5429,0;.8677,-.9978,0;-.4337,1.2545,0;5.0824,.3706,0;3.3423,2.3028,0;12.7749,7.5255,0;7.2317,5.9243,0;-1.2987,-.2519,0;-.4305,-1.7506,0;-1.7284,-2.5025,0;3.1268,-.5625,0;3.6574,.1677,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;7.1046,-.0944,0;8.0833,.1107,0;7.6965,-.4812,0;5.4309,4.1001,0;4.7596,4.8412,0;5.4658,4.8063,0;13.7974,6.6611,0;14.7475,6.3493,0;14.1166,6.0301,0;6.4836,7.0347,0;6.277,8.0131,0;5.8911,7.4206,0;2.4387,-2.1146,0;1.5252,-1.7078,0;9.6105,9.2188,0;10.5895,9.4225,0;7.3109,1.9524,0;6.9898,2.5824,0;11.1809,9.0348,0;7.6077,4.4845,0;10.4055,7.8521,0;8.2498,3.2245,0;15.3575,9.8408,0;1.869,-3.2292,0;9.4215,10.4563,0;8.5204,1.6299,0;11.1134,7.2333,0;9.1383,3.5321,0;

Duplicates ChEBI183515_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183515_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183515_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183515_s0.sdf

Formula	C₄₁H₄₆O₁₅
MW	778.81
InChIKey	HITLEOURIXKLBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	106
Rotat_Bonds	25
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	15
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	3.49
logP	3.8035
PSA	212.29
MR	201.656
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-463.29999
PM7_Total_Energy_ev	-10081.5463
PM7_Electronic_Energy_ev	-117697.03532
PM7_Dipole_Debye	4.94646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	700.85
PM7_COSMO_Volue_cubic_ang	936.37
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	2.9565313386639156
OPENEYE_Name	(~{E})-3-[(2~{R},3~{S})-2-[4-[(1~{S},2~{R})-2-hydroxy-2-[4-[(1~{S},2~{R})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-(hydroxymethyl)ethoxy]-3-methoxy-phenyl]-1-(hydroxymethyl)ethoxy]-3,5-dimethoxy-phenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]prop-2-enal
SMILES	c1cc(c(cc1C(C(CO)Oc2ccc(cc2OC)C(C(CO)Oc3c(cc(cc3OC)C4C(c5cc(cc(c5O4)OC)C=CC=O)CO)OC)O)O)OC)O
Canonical_SMILES	O=C/C=C/c1cc(OC)c2c(c1)[C@@H](CO)[C@@H](O2)c1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)CO)O)CO
InChI	1/C41H46O15/c1-49-30-15-23(8-10-28(30)46)37(47)35(20-44)54-29-11-9-24(16-31(29)50-2)38(48)36(21-45)55-41-33(52-4)17-25(18-34(41)53-5)39-27(19-43)26-13-22(7-6-12-42)14-32(51-3)40(26)56-39/h6-18,27,35-39,43-48H,19-21H2,1-5H3
InChI_3D	1S/C41H46O15/c1-49-30-15-23(8-10-28(30)46)37(47)35(20-44)54-29-11-9-24(16-31(29)50-2)38(48)36(21-45)55-41-33(52-4)17-25(18-34(41)53-5)39-27(19-43)26-13-22(7-6-12-42)14-32(51-3)40(26)56-39/h6-18,27,35-39,43-48H,19-21H2,1-5H3/b7-6+/t27-,35+,36+,37-,38-,39+/m1/s1
AuxInfo	1/0/N:33,34,30,31,32,26,25,1,2,3,4,27,5,6,9,10,7,8,35,36,37,11,14,15,13,12,28,17,18,22,23,19,20,21,40,41,38,39,29,16,24,42,45,46,47,44,48,49,53,54,50,51,52,55,56,43/E:(4,5)(17,18)(33,34)(52,53)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;d5s6;s5;d7s8;s1d9;s2d10;d12;s3;s4;d6s16;s7;d8;s9d17;s10d18;d20s21;s11;w25;s26;s12;s13s28;;;;;;s28;;;s14;s15;s36s38;s37s39;d27;s16s29;s17;s35;s36;s37;s38;s39;s19s30;s20s31;s21s32;s22s33;s23s34;s18s40;s24s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s44;s45;s46;s47;s48;s49;/rC:12.5763,9.6983,0;9.37,5.4906,0;13.5544,9.9063,0;9.6831,6.4403,0;.868,-.4978,0;0,1.0058,0;4.9791,.8598,0;3.8181,2.149,0;12.9322,8.0001,0;7.7206,6.0291,0;;1.736,-.0012,0;4.0289,1.1715,0;12.2618,8.749,0;8.3922,5.2811,0;1.736,1.0058,0;14.2249,9.1573,0;9.0115,7.1882,0;.868,1.5138,0;5.7261,1.5325,0;4.565,2.8217,0;13.9172,8.2004,0;8.0269,6.9864,0;5.5228,2.5168,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;2.6938,-.3125,0;3.2858,.5023,0;1.734,3.0138,0;7.594,.0082,0;5.0952,4.4706,0;14.2724,6.5052,0;6.3803,7.5239,0;1.9819,-1.9112,0;10.1,9.3207,0;7.4653,2.4279,0;11.2827,8.5453,0;8.0832,4.3301,0;10.3037,8.3416,0;7.7743,3.379,0;-2.5959,-1.5038,0;2.6938,1.3169,0;15.203,9.3653,0;1.5751,-2.8247,0;9.8963,10.2997,0;8.4164,2.119,0;11.4864,7.5663,0;9.0343,4.0211,0;.868,2.5138,0;7.3888,.9869,0;4.3541,3.7992,0;14.5842,7.4554,0;7.3587,7.7305,0;9.3246,8.138,0;6.8232,3.6879,0;12.2428,10.0708,0;9.7041,5.1185,0;13.7096,10.3816,0;10.1725,6.5429,0;.8677,-.9978,0;-.4337,1.2545,0;5.0824,.3706,0;3.3423,2.3028,0;12.7749,7.5255,0;7.2317,5.9243,0;-1.2987,-.2519,0;-.4305,-1.7506,0;-1.7284,-2.5025,0;3.1268,-.5625,0;3.6574,.1677,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;7.1046,-.0944,0;8.0833,.1107,0;7.6965,-.4812,0;5.4309,4.1001,0;4.7596,4.8412,0;5.4658,4.8063,0;13.7974,6.6611,0;14.7475,6.3493,0;14.1166,6.0301,0;6.4836,7.0347,0;6.277,8.0131,0;5.8911,7.4206,0;2.4387,-2.1146,0;1.5252,-1.7078,0;9.6105,9.2188,0;10.5895,9.4225,0;7.3109,1.9524,0;6.9898,2.5824,0;11.1809,9.0348,0;7.6077,4.4845,0;10.4055,7.8521,0;8.2498,3.2245,0;15.3575,9.8408,0;1.869,-3.2292,0;9.4215,10.4563,0;8.5204,1.6299,0;11.1134,7.2333,0;9.1383,3.5321,0;
Duplicates	ChEBI183515_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183515_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183515_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183515_s0.sdf