CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190327 (104402)

Formula C₃₆H₃₈O₁₆

MW 726.69

InChIKey BYQKEKUAWGGZTQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 16

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 1.36

logP 0.616

PSA 251.36

MR 178.757

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -557.40802

PM7_Total_Energy_ev -9657.0122

PM7_Electronic_Energy_ev -105880.94356

PM7_Dipole_Debye 1.66273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 609.28

PM7_COSMO_Volue_cubic_ang 842.91

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 3.116484940513463

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-hydroxy-3-methoxy-phenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)c2ccc(cc2O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C=Cc5ccc(c(c5)OC)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(c(c1)OC)O

InChI 1/C36H38O16/c1-47-27-14-20(5-12-25(27)40)6-13-29(42)48-17-36(46)18-49-35(33(36)45)52-32-31(44)30(43)28(16-37)51-34(32)50-22-8-2-19(3-9-22)4-11-24(39)23-10-7-21(38)15-26(23)41/h2-15,28,30-35,37-38,40-41,43-46H,16-18H2,1H3

InChI_3D 1S/C36H38O16/c1-47-27-14-20(5-12-25(27)40)6-13-29(42)48-17-36(46)18-49-35(33(36)45)52-32-31(44)30(43)28(16-37)51-34(32)50-22-8-2-19(3-9-22)4-11-24(39)23-10-7-21(38)15-26(23)41/h2-15,28,30-35,37-38,40-41,43-46H,16-18H2,1H3/b11-4+,13-6+/t28-,30-,31+,32-,33+,34-,35+,36-/m1/s1

AuxInfo 1/0/N:34,1,2,19,3,20,8,5,6,4,21,7,22,9,10,35,36,25,11,12,15,14,13,23,16,18,17,30,24,27,26,28,29,31,32,33,48,41,37,42,43,38,45,44,46,47,50,51,39,49,40,52/E:(2,3)(8,9)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s3d9;s4;s5d6;s8d10;s7;s9d16;s10d13;s11;s12;w19;w20;s13s21;s22;;;s26;s26;;s27;s28;s29;s25s29;;s30;s33;d23;d24;s25s32;s30s31;s15;s16;s18;s26;s27;s29;s33;s35;s14s31;s17s34;s24s36;s28s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s25;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s36;s36;s41;s42;s43;s44;s45;s46;s47;s48;/rC:-1.541,4.3938,0;-.2076,5.5038,0;11.348,-2.1116,0;-.7896,8.9127,0;-.8979,3.6212,0;.4355,4.7312,0;12.244,-2.5557,0;-.4438,9.8511,0;12.114,-.5548,0;-2.0702,10.4557,0;-1.1926,5.3312,0;11.2788,-1.114,0;-1.7807,8.745,0;.0936,3.786,0;-1.0791,10.6234,0;13.0793,-1.9964,0;13.0186,-.9931,0;-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;15.37,-.461,0;-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;-.7292,11.5602,0;13.9753,-2.4405,0;-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;14.4727,-.0195,0;7.8226,-1.3488,0;2.5912,.7997,0;-2.0339,4.3096,0;-.0354,5.9732,0;10.9325,-2.3898,0;-.4703,8.5279,0;-1.0722,3.1526,0;.928,4.8176,0;12.2765,-3.0546,0;.0492,9.9345,0;12.0794,-.056,0;-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;15.1493,-.9096,0;15.5907,-.0123,0;15.8186,-.6817,0;-2.5025,.7032,0;-2.6781,1.6877,0;7.1448,-.4597,0;6.7046,-1.3576,0;-1.0474,11.9459,0;14.007,-2.9395,0;-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 ChEBI190327

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190327.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190327.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190327.sdf

Formula	C₃₆H₃₈O₁₆
MW	726.69
InChIKey	BYQKEKUAWGGZTQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	16
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	1.36
logP	0.616
PSA	251.36
MR	178.757
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-557.40802
PM7_Total_Energy_ev	-9657.0122
PM7_Electronic_Energy_ev	-105880.94356
PM7_Dipole_Debye	1.66273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	609.28
PM7_COSMO_Volue_cubic_ang	842.91
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	3.116484940513463
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-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)c2ccc(cc2O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C=Cc5ccc(c(c5)OC)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(c(c1)OC)O
InChI	1/C36H38O16/c1-47-27-14-20(5-12-25(27)40)6-13-29(42)48-17-36(46)18-49-35(33(36)45)52-32-31(44)30(43)28(16-37)51-34(32)50-22-8-2-19(3-9-22)4-11-24(39)23-10-7-21(38)15-26(23)41/h2-15,28,30-35,37-38,40-41,43-46H,16-18H2,1H3
InChI_3D	1S/C36H38O16/c1-47-27-14-20(5-12-25(27)40)6-13-29(42)48-17-36(46)18-49-35(33(36)45)52-32-31(44)30(43)28(16-37)51-34(32)50-22-8-2-19(3-9-22)4-11-24(39)23-10-7-21(38)15-26(23)41/h2-15,28,30-35,37-38,40-41,43-46H,16-18H2,1H3/b11-4+,13-6+/t28-,30-,31+,32-,33+,34-,35+,36-/m1/s1
AuxInfo	1/0/N:34,1,2,19,3,20,8,5,6,4,21,7,22,9,10,35,36,25,11,12,15,14,13,23,16,18,17,30,24,27,26,28,29,31,32,33,48,41,37,42,43,38,45,44,46,47,50,51,39,49,40,52/E:(2,3)(8,9)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s3d9;s4;s5d6;s8d10;s7;s9d16;s10d13;s11;s12;w19;w20;s13s21;s22;;;s26;s26;;s27;s28;s29;s25s29;;s30;s33;d23;d24;s25s32;s30s31;s15;s16;s18;s26;s27;s29;s33;s35;s14s31;s17s34;s24s36;s28s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s25;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s36;s36;s41;s42;s43;s44;s45;s46;s47;s48;/rC:-1.541,4.3938,0;-.2076,5.5038,0;11.348,-2.1116,0;-.7896,8.9127,0;-.8979,3.6212,0;.4355,4.7312,0;12.244,-2.5557,0;-.4438,9.8511,0;12.114,-.5548,0;-2.0702,10.4557,0;-1.1926,5.3312,0;11.2788,-1.114,0;-1.7807,8.745,0;.0936,3.786,0;-1.0791,10.6234,0;13.0793,-1.9964,0;13.0186,-.9931,0;-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;15.37,-.461,0;-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;-.7292,11.5602,0;13.9753,-2.4405,0;-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;14.4727,-.0195,0;7.8226,-1.3488,0;2.5912,.7997,0;-2.0339,4.3096,0;-.0354,5.9732,0;10.9325,-2.3898,0;-.4703,8.5279,0;-1.0722,3.1526,0;.928,4.8176,0;12.2765,-3.0546,0;.0492,9.9345,0;12.0794,-.056,0;-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;15.1493,-.9096,0;15.5907,-.0123,0;15.8186,-.6817,0;-2.5025,.7032,0;-2.6781,1.6877,0;7.1448,-.4597,0;6.7046,-1.3576,0;-1.0474,11.9459,0;14.007,-2.9395,0;-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	ChEBI190327
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190327.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190327.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190327.sdf