CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181152_s0 (96821)

Formula C₂₈H₃₂O₁₅

MW 608.55

InChIKey OFKKUHQXUNAUKP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 8

HB_Acceptor 9

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 -1.4408

PSA 238.2

MR 143.564

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -553.75894

PM7_Total_Energy_ev -8298.95485

PM7_Electronic_Energy_ev -81504.72285

PM7_Dipole_Debye 7.96359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 536.23

PM7_COSMO_Volue_cubic_ang 647.49

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 2.917612367491166

OPENEYE_Name 5-hydroxy-2-(4-methoxyphenyl)-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)c1oc2cc(O[C@H]3O[C@@H](C)[C@@H]([C@@H]([C@@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C28H32O15/c1-10-18(31)21(34)23(36)27(39-10)40-13-7-14(30)17-15(8-13)41-25(11-3-5-12(38-2)6-4-11)26(20(17)33)43-28-24(37)22(35)19(32)16(9-29)42-28/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3

InChI_3D 1S/C28H32O15/c1-10-18(31)21(34)23(36)27(39-10)40-13-7-14(30)17-15(8-13)41-25(11-3-5-12(38-2)6-4-11)26(20(17)33)43-28-24(37)22(35)19(32)16(9-29)42-28/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19+,21-,22-,23-,24-,27+,28-/m0/s1

AuxInfo 1/0/N:26,27,1,2,3,4,6,5,28,22,7,10,11,12,9,23,8,18,19,14,16,17,20,21,13,15,24,25,40,33,36,37,29,34,35,38,39,42,31,41,30,32,43/E:(3,4)(5,6)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;;s23;d14;s9s13;s22s24;s23s25;s12;s16;s17;s18;s19;s20;s21;s28;s11s24;s10s27;s15s25;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-4.009,.7688,0;5.2766,-3.5934,0;-4.3602,1.7051,0;6.263,-3.4291,0;-3.0235,.5991,0;4.6366,-2.8249,0;-3.7195,2.4796,0;6.613,-2.4868,0;-2.3827,1.3736,0;4.9866,-1.8826,0;-3.1388,4.1304,0;7.82,2.4985,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.7274,2.3177,0;5.9766,-1.7088,0;.8675,-1.4978,0;-3.9986,-.9812,0;3.7561,-4.4598,0;-5.868,.8167,0;6.248,-5.179,0;-1.5027,-.2669,0;3.7734,-2.3201,0;8.4028,-.3989,0;-1.5182,1.8762,0;6.9552,3.0005,0;4.9893,-.8827,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;-4.5007,.678,0;5.444,-4.0645,0;-4.6847,2.0855,0;6.7547,-3.5197,0;-3.1921,.1284,0;4.3134,-3.2064,0;-4.1547,2.7257,0;7.0439,-2.7405,0;-2.0594,.9921,0;4.4946,-1.7935,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;8.1316,-1.4836,0;7.3724,-.8328,0;1.3004,-1.748,0;-4.4301,-1.2338,0;3.7533,-4.9598,0;-6.3032,1.0628,0;6.6789,-5.4327,0;-1.4997,-.7669,0;3.339,-2.5676,0;8.8943,-.491,0;

Duplicates ChEBI181152_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181152_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181152_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181152_s0.sdf

Formula	C₂₈H₃₂O₁₅
MW	608.55
InChIKey	OFKKUHQXUNAUKP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	8
HB_Acceptor	9
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	-1.4408
PSA	238.2
MR	143.564
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-553.75894
PM7_Total_Energy_ev	-8298.95485
PM7_Electronic_Energy_ev	-81504.72285
PM7_Dipole_Debye	7.96359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	536.23
PM7_COSMO_Volue_cubic_ang	647.49
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	2.917612367491166
OPENEYE_Name	5-hydroxy-2-(4-methoxyphenyl)-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2cc(O[C@H]3O[C@@H](C)[C@@H]([C@@H]([C@@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C28H32O15/c1-10-18(31)21(34)23(36)27(39-10)40-13-7-14(30)17-15(8-13)41-25(11-3-5-12(38-2)6-4-11)26(20(17)33)43-28-24(37)22(35)19(32)16(9-29)42-28/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3
InChI_3D	1S/C28H32O15/c1-10-18(31)21(34)23(36)27(39-10)40-13-7-14(30)17-15(8-13)41-25(11-3-5-12(38-2)6-4-11)26(20(17)33)43-28-24(37)22(35)19(32)16(9-29)42-28/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19+,21-,22-,23-,24-,27+,28-/m0/s1
AuxInfo	1/0/N:26,27,1,2,3,4,6,5,28,22,7,10,11,12,9,23,8,18,19,14,16,17,20,21,13,15,24,25,40,33,36,37,29,34,35,38,39,42,31,41,30,32,43/E:(3,4)(5,6)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;;s23;d14;s9s13;s22s24;s23s25;s12;s16;s17;s18;s19;s20;s21;s28;s11s24;s10s27;s15s25;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-4.009,.7688,0;5.2766,-3.5934,0;-4.3602,1.7051,0;6.263,-3.4291,0;-3.0235,.5991,0;4.6366,-2.8249,0;-3.7195,2.4796,0;6.613,-2.4868,0;-2.3827,1.3736,0;4.9866,-1.8826,0;-3.1388,4.1304,0;7.82,2.4985,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.7274,2.3177,0;5.9766,-1.7088,0;.8675,-1.4978,0;-3.9986,-.9812,0;3.7561,-4.4598,0;-5.868,.8167,0;6.248,-5.179,0;-1.5027,-.2669,0;3.7734,-2.3201,0;8.4028,-.3989,0;-1.5182,1.8762,0;6.9552,3.0005,0;4.9893,-.8827,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;-4.5007,.678,0;5.444,-4.0645,0;-4.6847,2.0855,0;6.7547,-3.5197,0;-3.1921,.1284,0;4.3134,-3.2064,0;-4.1547,2.7257,0;7.0439,-2.7405,0;-2.0594,.9921,0;4.4946,-1.7935,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;8.1316,-1.4836,0;7.3724,-.8328,0;1.3004,-1.748,0;-4.4301,-1.2338,0;3.7533,-4.9598,0;-6.3032,1.0628,0;6.6789,-5.4327,0;-1.4997,-.7669,0;3.339,-2.5676,0;8.8943,-.491,0;
Duplicates	ChEBI181152_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181152_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181152_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181152_s0.sdf