CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190787 (104677)

Formula C₃₅H₃₆O₁₅

MW 696.66

InChIKey DBMYJNREMDOYPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 15

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 1.28

logP 0.6074

PSA 242.13

MR 172.265

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -521.53369

PM7_Total_Energy_ev -9212.27622

PM7_Electronic_Energy_ev -97991.6022

PM7_Dipole_Debye 2.51895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 593.46

PM7_COSMO_Volue_cubic_ang 806.81

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 3.207658453281288

OPENEYE_Name [(3~{S},4~{R},5~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-[(~{E})-3-(2,4-dihydroxyphenyl)-3-oxo-prop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OCC2(COC(C2O)OC3C(C(C(OC3Oc4ccc(cc4)C=CC(=O)c5ccc(cc5O)O)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccc(cc1)O

InChI 1/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2

InChI_3D 1S/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2/b13-5+,14-6+/t27-,29-,30+,31-,32+,33-,34+,35-/m1/s1

AuxInfo 1/0/N:1,2,3,4,19,20,6,7,10,8,9,5,21,22,11,34,35,25,12,13,15,17,16,14,23,18,30,24,27,26,28,29,31,32,33,47,40,41,36,42,37,44,43,45,46,49,38,48,39,50/E:(1,2)(3,4)(7,8)(10,11)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5;s6d7;s8d9;s10d11;s11d14;s13;s12;w19;w20;s14s21;s22;;;s26;s26;;s27;s28;s29;s25s29;s30;s33;d23;d24;s25s32;s30s31;s15;s17;s18;s26;s27;s29;s33;s34;s16s31;s24s35;s28s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s25;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;s47;/rC:12.1073,-.554,0;11.3437,-2.1119,0;-1.541,4.3938,0;-.2076,5.5038,0;-.7896,8.9127,0;13.0099,-.9965,0;12.2463,-2.5544,0;-.8979,3.6212,0;.4355,4.7312,0;-.4438,9.8511,0;-2.0702,10.4557,0;11.2788,-1.114,0;-1.1926,5.3312,0;-1.7807,8.745,0;13.084,-1.9989,0;.0936,3.786,0;-1.0791,10.6234,0;-2.426,9.5156,0;-1.8323,6.0997,0;10.3808,-.6738,0;-1.4866,7.0381,0;9.5507,-1.2314,0;-2.1264,7.8066,0;8.6528,-.7913,0;5.8865,.7095,0;;-.8675,.4975,0;.8675,.4975,0;4.3817,.1042,0;-.8675,1.5027,0;.8675,1.5027,0;4.3149,1.1019,0;5.3533,-.1384,0;-2.5903,1.1954,0;6.9247,-.9087,0;-3.1119,7.6369,0;8.585,.2064,0;5.2413,1.4795,0;0,2.0104,0;13.9819,-2.439,0;-.7292,11.5602,0;-3.412,9.3487,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.136,-1.6284,0;5.0102,-1.0777,0;-3.5748,1.0198,0;1.2132,2.441,0;7.8226,-1.3488,0;2.5912,.7997,0;12.0727,-.0552,0;10.9282,-2.3901,0;-2.0339,4.3096,0;-.0354,5.9732,0;-.4703,8.5279,0;13.4242,-.7165,0;12.2787,-3.0533,0;-1.0722,3.1526,0;.928,4.8176,0;.0492,9.9345,0;-2.3878,10.8418,0;-2.3251,6.0148,0;10.347,-.175,0;-.9939,7.123,0;9.5846,-1.7303,0;6.2343,1.0687,0;6.2798,.4008,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;3.882,.1227,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.1766,1.5824,0;-2.5025,.7032,0;-2.6781,1.6877,0;7.1448,-.4597,0;6.7046,-1.3576,0;14.397,-2.1602,0;-1.0474,11.9459,0;-3.5862,8.8801,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.6722,-1.8152,0;5.3312,-1.4611,0;-3.7449,.5497,0;

Duplicates ChEBI190787

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190787.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190787.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190787.sdf

Formula	C₃₅H₃₆O₁₅
MW	696.66
InChIKey	DBMYJNREMDOYPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	15
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	1.28
logP	0.6074
PSA	242.13
MR	172.265
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-521.53369
PM7_Total_Energy_ev	-9212.27622
PM7_Electronic_Energy_ev	-97991.6022
PM7_Dipole_Debye	2.51895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	593.46
PM7_COSMO_Volue_cubic_ang	806.81
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	3.207658453281288
OPENEYE_Name	[(3~{S},4~{R},5~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-[(~{E})-3-(2,4-dihydroxyphenyl)-3-oxo-prop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OCC2(COC(C2O)OC3C(C(C(OC3Oc4ccc(cc4)C=CC(=O)c5ccc(cc5O)O)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccc(cc1)O
InChI	1/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2
InChI_3D	1S/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2/b13-5+,14-6+/t27-,29-,30+,31-,32+,33-,34+,35-/m1/s1
AuxInfo	1/0/N:1,2,3,4,19,20,6,7,10,8,9,5,21,22,11,34,35,25,12,13,15,17,16,14,23,18,30,24,27,26,28,29,31,32,33,47,40,41,36,42,37,44,43,45,46,49,38,48,39,50/E:(1,2)(3,4)(7,8)(10,11)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5;s6d7;s8d9;s10d11;s11d14;s13;s12;w19;w20;s14s21;s22;;;s26;s26;;s27;s28;s29;s25s29;s30;s33;d23;d24;s25s32;s30s31;s15;s17;s18;s26;s27;s29;s33;s34;s16s31;s24s35;s28s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s25;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;s47;/rC:12.1073,-.554,0;11.3437,-2.1119,0;-1.541,4.3938,0;-.2076,5.5038,0;-.7896,8.9127,0;13.0099,-.9965,0;12.2463,-2.5544,0;-.8979,3.6212,0;.4355,4.7312,0;-.4438,9.8511,0;-2.0702,10.4557,0;11.2788,-1.114,0;-1.1926,5.3312,0;-1.7807,8.745,0;13.084,-1.9989,0;.0936,3.786,0;-1.0791,10.6234,0;-2.426,9.5156,0;-1.8323,6.0997,0;10.3808,-.6738,0;-1.4866,7.0381,0;9.5507,-1.2314,0;-2.1264,7.8066,0;8.6528,-.7913,0;5.8865,.7095,0;;-.8675,.4975,0;.8675,.4975,0;4.3817,.1042,0;-.8675,1.5027,0;.8675,1.5027,0;4.3149,1.1019,0;5.3533,-.1384,0;-2.5903,1.1954,0;6.9247,-.9087,0;-3.1119,7.6369,0;8.585,.2064,0;5.2413,1.4795,0;0,2.0104,0;13.9819,-2.439,0;-.7292,11.5602,0;-3.412,9.3487,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.136,-1.6284,0;5.0102,-1.0777,0;-3.5748,1.0198,0;1.2132,2.441,0;7.8226,-1.3488,0;2.5912,.7997,0;12.0727,-.0552,0;10.9282,-2.3901,0;-2.0339,4.3096,0;-.0354,5.9732,0;-.4703,8.5279,0;13.4242,-.7165,0;12.2787,-3.0533,0;-1.0722,3.1526,0;.928,4.8176,0;.0492,9.9345,0;-2.3878,10.8418,0;-2.3251,6.0148,0;10.347,-.175,0;-.9939,7.123,0;9.5846,-1.7303,0;6.2343,1.0687,0;6.2798,.4008,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;3.882,.1227,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.1766,1.5824,0;-2.5025,.7032,0;-2.6781,1.6877,0;7.1448,-.4597,0;6.7046,-1.3576,0;14.397,-2.1602,0;-1.0474,11.9459,0;-3.5862,8.8801,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.6722,-1.8152,0;5.3312,-1.4611,0;-3.7449,.5497,0;
Duplicates	ChEBI190787
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190787.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190787.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190787.sdf