CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186489_s0 (101015)

Formula C₄₀H₃₈O₁₆

MW 774.73

InChIKey DFZHDDNFAQXALN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 16

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 1.95

logP 2.9676

PSA 251.36

MR 195.692

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -542.46383

PM7_Total_Energy_ev -10148.54735

PM7_Electronic_Energy_ev -122507.37611

PM7_Dipole_Debye 4.29078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 605.94

PM7_COSMO_Volue_cubic_ang 887.77

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 3.11335001292992

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl]oxy-3,4-dihydroxy-5-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OCC2C(C(C(C(O2)Oc3cc(cc4c3CC(C(O4)c5ccc(c(c5)O)O)O)O)OC(=O)C=Cc6ccc(c(c6)OC)O)O)O)O

Canonical_SMILES COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)COC(=O)/C=C/c2ccc(cc2)O)Oc2cc(O)cc3c2C[C@H](O)[C@H](O3)c2ccc(c(c2)O)O)ccc1O

InChI 1/C40H38O16/c1-51-32-14-21(4-10-27(32)44)6-13-35(48)56-39-37(50)36(49)33(19-52-34(47)12-5-20-2-8-23(41)9-3-20)55-40(39)54-31-17-24(42)16-30-25(31)18-29(46)38(53-30)22-7-11-26(43)28(45)15-22/h2-17,29,33,36-46,49-50H,18-19H2,1H3

InChI_3D 1S/C40H38O16/c1-51-32-14-21(4-10-27(32)44)6-13-35(48)56-39-37(50)36(49)33(19-52-34(47)12-5-20-2-8-23(41)9-3-20)55-40(39)54-31-17-24(42)16-30-25(31)18-29(46)38(53-30)22-7-11-26(43)28(45)15-22/h2-17,29,33,36-46,49-50H,18-19H2,1H3/b12-5+,13-6+/t29-,33+,36+,37-,38+,39-,40+/m0/s1

AuxInfo 1/0/N:39,1,2,3,25,26,4,5,6,7,8,27,28,9,10,11,12,31,40,13,14,15,18,23,16,20,19,22,33,17,24,21,37,29,30,35,34,32,36,38,45,49,47,46,48,50,41,42,52,51,54,56,43,53,44,55/E:(2,3)(8,9)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;;;s1d2;s3d9;s4d10;;d11s16;s5d6;s7;s8;s9d19;s10d20;s11d12;s12d16;s13;s14;w25;w26;s27;s28;s16;s15;s31s32;;s34;s34;s35;s36;;s37;d29;d30;s17s32;s37s38;s18;s19;s20;s22;s23;s33;s34;s35;s24s38;s21s39;s30s36;s29s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s27;s28;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s39;s39;s40;s40;s45;s46;s47;s48;s49;s50;s51;s52;/rC:-8.047,-.8003,0;-7.1875,.7069,0;2.6183,-8.3866,0;3.1823,2.7109,0;-8.9202,-.3024,0;-8.0608,1.2048,0;3.4834,-8.8883,0;3.5228,3.6512,0;3.4844,-6.8832,0;4.8121,2.1155,0;.868,1.5138,0;;-7.1851,-.2931,0;2.6144,-7.3866,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;-8.9315,.7027,0;4.3534,-8.3848,0;4.5129,3.8245,0;4.3583,-7.3797,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;-6.3164,-.7885,0;1.7471,-6.8887,0;-5.453,-.2838,0;1.7447,-5.8887,0;-4.5843,-.7791,0;.8774,-5.3909,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-1.6276,-3.3464,0;-1.9756,-2.4089,0;-.6427,-3.5196,0;-1.3321,-1.6367,0;.0008,-2.7473,0;6.0904,-7.378,0;-2.8523,-.7698,0;-4.579,-1.7791,0;.0126,-5.893,0;2.6052,1.5109,0;-.3406,-1.802,0;-9.8002,1.198,0;5.2184,-8.8865,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;5.2002,.2965,0;-1.6233,-5.0964,0;-3.4864,-3.292,0;.8671,-2.2478,0;5.2239,-6.8789,0;.875,-4.3909,0;-3.721,-.2745,0;-8.0435,-1.3003,0;-6.7555,.9586,0;2.1855,-8.6371,0;2.6898,2.6247,0;-9.3511,-.556,0;-8.062,1.7048,0;3.4831,-9.3883,0;3.2013,4.0341,0;3.4824,-6.3832,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;-6.3137,-1.2885,0;1.3147,-7.1398,0;-5.4557,.2162,0;2.1771,-5.6377,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-2.1196,-3.4354,0;-2.2987,-2.0273,0;-.813,-3.9897,0;-1.1645,-1.1656,0;.3228,-3.1299,0;5.8408,-7.8113,0;6.3399,-6.9447,0;6.5236,-7.6276,0;-3.1,-1.2042,0;-2.6046,-.3355,0;-10.2319,.9457,0;5.2175,-9.3865,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;5.5207,-.0873,0;-2.0557,-5.3475,0;-3.4837,-3.792,0;

Duplicates ChEBI186489_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186489_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186489_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186489_s0.sdf

Formula	C₄₀H₃₈O₁₆
MW	774.73
InChIKey	DFZHDDNFAQXALN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	16
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	1.95
logP	2.9676
PSA	251.36
MR	195.692
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-542.46383
PM7_Total_Energy_ev	-10148.54735
PM7_Electronic_Energy_ev	-122507.37611
PM7_Dipole_Debye	4.29078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	605.94
PM7_COSMO_Volue_cubic_ang	887.77
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	3.11335001292992
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl]oxy-3,4-dihydroxy-5-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OCC2C(C(C(C(O2)Oc3cc(cc4c3CC(C(O4)c5ccc(c(c5)O)O)O)O)OC(=O)C=Cc6ccc(c(c6)OC)O)O)O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)COC(=O)/C=C/c2ccc(cc2)O)Oc2cc(O)cc3c2C[C@H](O)[C@H](O3)c2ccc(c(c2)O)O)ccc1O
InChI	1/C40H38O16/c1-51-32-14-21(4-10-27(32)44)6-13-35(48)56-39-37(50)36(49)33(19-52-34(47)12-5-20-2-8-23(41)9-3-20)55-40(39)54-31-17-24(42)16-30-25(31)18-29(46)38(53-30)22-7-11-26(43)28(45)15-22/h2-17,29,33,36-46,49-50H,18-19H2,1H3
InChI_3D	1S/C40H38O16/c1-51-32-14-21(4-10-27(32)44)6-13-35(48)56-39-37(50)36(49)33(19-52-34(47)12-5-20-2-8-23(41)9-3-20)55-40(39)54-31-17-24(42)16-30-25(31)18-29(46)38(53-30)22-7-11-26(43)28(45)15-22/h2-17,29,33,36-46,49-50H,18-19H2,1H3/b12-5+,13-6+/t29-,33+,36+,37-,38+,39-,40+/m0/s1
AuxInfo	1/0/N:39,1,2,3,25,26,4,5,6,7,8,27,28,9,10,11,12,31,40,13,14,15,18,23,16,20,19,22,33,17,24,21,37,29,30,35,34,32,36,38,45,49,47,46,48,50,41,42,52,51,54,56,43,53,44,55/E:(2,3)(8,9)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;;;s1d2;s3d9;s4d10;;d11s16;s5d6;s7;s8;s9d19;s10d20;s11d12;s12d16;s13;s14;w25;w26;s27;s28;s16;s15;s31s32;;s34;s34;s35;s36;;s37;d29;d30;s17s32;s37s38;s18;s19;s20;s22;s23;s33;s34;s35;s24s38;s21s39;s30s36;s29s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s27;s28;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s39;s39;s40;s40;s45;s46;s47;s48;s49;s50;s51;s52;/rC:-8.047,-.8003,0;-7.1875,.7069,0;2.6183,-8.3866,0;3.1823,2.7109,0;-8.9202,-.3024,0;-8.0608,1.2048,0;3.4834,-8.8883,0;3.5228,3.6512,0;3.4844,-6.8832,0;4.8121,2.1155,0;.868,1.5138,0;;-7.1851,-.2931,0;2.6144,-7.3866,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;-8.9315,.7027,0;4.3534,-8.3848,0;4.5129,3.8245,0;4.3583,-7.3797,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;-6.3164,-.7885,0;1.7471,-6.8887,0;-5.453,-.2838,0;1.7447,-5.8887,0;-4.5843,-.7791,0;.8774,-5.3909,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-1.6276,-3.3464,0;-1.9756,-2.4089,0;-.6427,-3.5196,0;-1.3321,-1.6367,0;.0008,-2.7473,0;6.0904,-7.378,0;-2.8523,-.7698,0;-4.579,-1.7791,0;.0126,-5.893,0;2.6052,1.5109,0;-.3406,-1.802,0;-9.8002,1.198,0;5.2184,-8.8865,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;5.2002,.2965,0;-1.6233,-5.0964,0;-3.4864,-3.292,0;.8671,-2.2478,0;5.2239,-6.8789,0;.875,-4.3909,0;-3.721,-.2745,0;-8.0435,-1.3003,0;-6.7555,.9586,0;2.1855,-8.6371,0;2.6898,2.6247,0;-9.3511,-.556,0;-8.062,1.7048,0;3.4831,-9.3883,0;3.2013,4.0341,0;3.4824,-6.3832,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;-6.3137,-1.2885,0;1.3147,-7.1398,0;-5.4557,.2162,0;2.1771,-5.6377,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-2.1196,-3.4354,0;-2.2987,-2.0273,0;-.813,-3.9897,0;-1.1645,-1.1656,0;.3228,-3.1299,0;5.8408,-7.8113,0;6.3399,-6.9447,0;6.5236,-7.6276,0;-3.1,-1.2042,0;-2.6046,-.3355,0;-10.2319,.9457,0;5.2175,-9.3865,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;5.5207,-.0873,0;-2.0557,-5.3475,0;-3.4837,-3.792,0;
Duplicates	ChEBI186489_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186489_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186489_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186489_s0.sdf