CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192386_s0 (106011)

Formula C₄₀H₃₄O₁₆

MW 770.7

InChIKey CQKFGYQBBQNDQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 16

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 2.52

logP 3.7039

PSA 252.11

MR 197.371

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -512.5667

PM7_Total_Energy_ev -10094.18249

PM7_Electronic_Energy_ev -110472.47792

PM7_Dipole_Debye 1.67197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 669.41

PM7_COSMO_Volue_cubic_ang 854.27

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 3.062982092964186

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)C=Cc5ccc(cc5)O)O)OC(=O)C=Cc6ccc(cc6)O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)O

InChI 1/C40H34O16/c1-51-28-16-22(8-13-26(28)44)37-39(35(49)33-27(45)17-25(43)18-29(33)53-37)56-40-36(50)38(55-32(47)15-7-21-4-11-24(42)12-5-21)34(48)30(54-40)19-52-31(46)14-6-20-2-9-23(41)10-3-20/h2-18,30,34,36,38,40-45,48,50H,19H2,1H3

InChI_3D 1S/C40H34O16/c1-51-28-16-22(8-13-26(28)44)37-39(35(49)33-27(45)17-25(43)18-29(33)53-37)56-40-36(50)38(55-32(47)15-7-21-4-11-24(42)12-5-21)34(48)30(54-40)19-52-31(46)14-6-20-2-9-23(41)10-3-20/h2-18,30,34,36,38,40-45,48,50H,19H2,1H3/b14-6+,15-7+/t30-,34-,36+,38+,40+/m1/s1

AuxInfo 1/0/N:39,4,5,2,3,29,28,1,9,10,7,8,6,31,30,11,13,12,40,17,16,14,20,19,23,21,24,22,18,37,33,32,15,35,26,36,25,34,27,38,47,46,49,48,50,43,42,51,41,52,53,56,44,45,55,54/E:(2,3)(4,5)(9,10)(11,12)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;;;s1d11;;s2d3;s4d5;d12s15;s7d8;s9d10;s6;s11d21;s12d13;s13d15;s14;s15;d25s26;s16;s17;w28;w29;s30;s31;;s34;s34;s35;s36;;s37;d26;d32;d33;s18s25;s37s38;s19;s20;s21;s23;s24;s35;s36;s22s39;s27s38;s32s34;s33s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s29;s30;s31;s34;s35;s36;s37;s38;s39;s39;s39;s40;s40;s46;s47;s48;s49;s50;s51;s52;/rC:5.2102,1.0006,0;.2879,-5.4377,0;1.1469,-6.9452,0;12.6527,.5646,0;11.3355,1.6938,0;6.0796,1.4948,0;-.5855,-5.9354,0;.2735,-7.4428,0;13.3069,1.3278,0;11.9897,2.4569,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.1496,-5.9451,0;11.6703,.7515,0;1.7374,1.0057,0;-.5971,-6.9405,0;12.9787,2.2778,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.0184,-5.45,0;11.0195,-.0078,0;2.8816,-5.9549,0;10.0366,.1763,0;3.7505,-5.4598,0;9.3857,-.583,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;6.0895,4.5077,0;7.752,-1.1582,0;2.5998,-1.5032,0;4.6136,-5.9647,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;-1.4659,-7.4356,0;13.6296,3.037,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;6.248,-5.179,0;3.7734,-2.3201,0;5.2216,4.011,0;4.9893,-.8827,0;3.7561,-4.4598,0;8.4028,-.3989,0;5.2083,.5006,0;.2914,-4.9378,0;1.5788,-7.197,0;12.8181,.0927,0;10.8439,1.7851,0;6.5113,1.2425,0;-1.0163,-5.6817,0;.2722,-7.9428,0;13.7981,1.2343,0;11.8222,2.9281,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;2.0213,-4.95,0;11.1855,-.4794,0;2.8788,-6.4549,0;9.8705,.6479,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;8.1316,-1.4836,0;7.3724,-.8328,0;-1.8975,-7.1832,0;14.121,2.945,0;7.3841,2.7412,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.6789,-5.4327,0;3.339,-2.5676,0;

Duplicates ChEBI192386_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192386_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192386_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192386_s0.sdf

Formula	C₄₀H₃₄O₁₆
MW	770.7
InChIKey	CQKFGYQBBQNDQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	16
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	2.52
logP	3.7039
PSA	252.11
MR	197.371
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-512.5667
PM7_Total_Energy_ev	-10094.18249
PM7_Electronic_Energy_ev	-110472.47792
PM7_Dipole_Debye	1.67197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	669.41
PM7_COSMO_Volue_cubic_ang	854.27
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	3.062982092964186
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromen-3-yl]oxy-3,5-dihydroxy-4-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)C=Cc5ccc(cc5)O)O)OC(=O)C=Cc6ccc(cc6)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)O
InChI	1/C40H34O16/c1-51-28-16-22(8-13-26(28)44)37-39(35(49)33-27(45)17-25(43)18-29(33)53-37)56-40-36(50)38(55-32(47)15-7-21-4-11-24(42)12-5-21)34(48)30(54-40)19-52-31(46)14-6-20-2-9-23(41)10-3-20/h2-18,30,34,36,38,40-45,48,50H,19H2,1H3
InChI_3D	1S/C40H34O16/c1-51-28-16-22(8-13-26(28)44)37-39(35(49)33-27(45)17-25(43)18-29(33)53-37)56-40-36(50)38(55-32(47)15-7-21-4-11-24(42)12-5-21)34(48)30(54-40)19-52-31(46)14-6-20-2-9-23(41)10-3-20/h2-18,30,34,36,38,40-45,48,50H,19H2,1H3/b14-6+,15-7+/t30-,34-,36+,38+,40+/m1/s1
AuxInfo	1/0/N:39,4,5,2,3,29,28,1,9,10,7,8,6,31,30,11,13,12,40,17,16,14,20,19,23,21,24,22,18,37,33,32,15,35,26,36,25,34,27,38,47,46,49,48,50,43,42,51,41,52,53,56,44,45,55,54/E:(2,3)(4,5)(9,10)(11,12)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;;;s1d11;;s2d3;s4d5;d12s15;s7d8;s9d10;s6;s11d21;s12d13;s13d15;s14;s15;d25s26;s16;s17;w28;w29;s30;s31;;s34;s34;s35;s36;;s37;d26;d32;d33;s18s25;s37s38;s19;s20;s21;s23;s24;s35;s36;s22s39;s27s38;s32s34;s33s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s29;s30;s31;s34;s35;s36;s37;s38;s39;s39;s39;s40;s40;s46;s47;s48;s49;s50;s51;s52;/rC:5.2102,1.0006,0;.2879,-5.4377,0;1.1469,-6.9452,0;12.6527,.5646,0;11.3355,1.6938,0;6.0796,1.4948,0;-.5855,-5.9354,0;.2735,-7.4428,0;13.3069,1.3278,0;11.9897,2.4569,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.1496,-5.9451,0;11.6703,.7515,0;1.7374,1.0057,0;-.5971,-6.9405,0;12.9787,2.2778,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.0184,-5.45,0;11.0195,-.0078,0;2.8816,-5.9549,0;10.0366,.1763,0;3.7505,-5.4598,0;9.3857,-.583,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;6.0895,4.5077,0;7.752,-1.1582,0;2.5998,-1.5032,0;4.6136,-5.9647,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;-1.4659,-7.4356,0;13.6296,3.037,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;6.248,-5.179,0;3.7734,-2.3201,0;5.2216,4.011,0;4.9893,-.8827,0;3.7561,-4.4598,0;8.4028,-.3989,0;5.2083,.5006,0;.2914,-4.9378,0;1.5788,-7.197,0;12.8181,.0927,0;10.8439,1.7851,0;6.5113,1.2425,0;-1.0163,-5.6817,0;.2722,-7.9428,0;13.7981,1.2343,0;11.8222,2.9281,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;2.0213,-4.95,0;11.1855,-.4794,0;2.8788,-6.4549,0;9.8705,.6479,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;8.1316,-1.4836,0;7.3724,-.8328,0;-1.8975,-7.1832,0;14.121,2.945,0;7.3841,2.7412,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.6789,-5.4327,0;3.339,-2.5676,0;
Duplicates	ChEBI192386_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192386_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192386_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192386_s0.sdf