CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187243 (101682)

Formula C₃₂H₃₈O₁₄

MW 646.64

InChIKey BVDGQVAUJNUPGW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.2

logP 1.0581

PSA 217.97

MR 161.576

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.233

PM7_Total_Energy_ev -8576.40045

PM7_Electronic_Energy_ev -93068.86004

PM7_Dipole_Debye 4.84513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 567.02

PM7_COSMO_Volue_cubic_ang 750.2

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -5.0655

PM7_Electronigativity_ev 5.0655

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 3.11361366945759

OPENEYE_Name 3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)CC=C(C)C)OC4C(C(C(C(O4)C)O)O)OC5C(C(C(CO5)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O

InChI 1/C32H38O14/c1-13(2)5-10-17-18(33)11-19(34)21-24(38)29(27(44-28(17)21)15-6-8-16(41-4)9-7-15)45-32-30(25(39)22(36)14(3)43-32)46-31-26(40)23(37)20(35)12-42-31/h5-9,11,14,20,22-23,25-26,30-37,39-40H,10,12H2,1-4H3

InChI_3D 1S/C32H38O14/c1-13(2)5-10-17-18(33)11-19(34)21-24(38)29(27(44-28(17)21)15-6-8-16(41-4)9-7-15)45-32-30(25(39)22(36)14(3)43-32)46-31-26(40)23(37)20(35)12-42-31/h5-9,11,14,20,22-23,25-26,30-37,39-40H,10,12H2,1-4H3/t14-,20+,22-,23-,25+,26+,30+,31-,32-/m0/s1

AuxInfo 1/0/N:28,29,30,31,16,1,2,3,4,32,5,18,17,25,6,10,8,12,11,19,7,22,20,14,21,23,13,9,15,24,26,27,38,37,39,42,40,33,41,43,44,35,36,34,45,46/E:(1,2)(6,7)(8,9)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;;s18;s19;;s21;s20;s21;s22;s23;s24;s17;s17;s25;;s8s16;d14;s9s13;s18s26;s25s27;s11;s12;s19;s20;s21;s22;s23;s10s31;s15s27;s24s26;s1;s2;s3;s4;s5;s16;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;s43;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;.0011,4.0135,0;8.396,-2.934,0;9.0389,-2.1612,0;8.6902,-1.224,0;4.037,-3.9651,0;3.0515,-3.7955,0;7.7051,-1.0516,0;4.6811,-3.2001,0;2.7065,-2.8514,0;7.0623,-1.8244,0;4.3361,-2.2559,0;-.8648,3.5132,0;.0007,5.0135,0;1.1938,-3.7313,0;7.82,2.4985,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.4045,-2.7695,0;3.3471,-2.0768,0;.8675,-1.4978,0;-.8675,1.5031,0;10.549,-1.2769,0;8.6845,.526,0;5.5528,-4.8396,0;3.0571,-5.5455,0;6.8375,-.5544,0;6.9552,3.0005,0;4.3408,-.5059,0;6.1964,-2.3246,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;1.3002,3.764,0;8.8306,-3.1813,0;8.2289,-3.4052,0;9.3623,-2.5426,0;9.1821,-1.1346,0;3.8671,-4.4353,0;2.5593,-3.8834,0;7.8751,-.5814,0;5.0022,-3.5833,0;2.3831,-2.47,0;6.74,-1.4421,0;4.8286,-2.1694,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;.9424,-3.299,0;1.4452,-4.1635,0;.7616,-3.9826,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.3676,2.514,0;.3676,2.5136,0;.4343,-1.7476,0;-1.2998,1.2518,0;10.9836,-1.5242,0;9.1167,.7774,0;5.553,-5.3396,0;2.6249,-5.7969,0;6.8359,-.0544,0;

Duplicates ChEBI187243

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187243.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187243.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187243.sdf

Formula	C₃₂H₃₈O₁₄
MW	646.64
InChIKey	BVDGQVAUJNUPGW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.2
logP	1.0581
PSA	217.97
MR	161.576
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.233
PM7_Total_Energy_ev	-8576.40045
PM7_Electronic_Energy_ev	-93068.86004
PM7_Dipole_Debye	4.84513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	567.02
PM7_COSMO_Volue_cubic_ang	750.2
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-5.0655
PM7_Electronigativity_ev	5.0655
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	3.11361366945759
OPENEYE_Name	3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)CC=C(C)C)OC4C(C(C(C(O4)C)O)O)OC5C(C(C(CO5)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O
InChI	1/C32H38O14/c1-13(2)5-10-17-18(33)11-19(34)21-24(38)29(27(44-28(17)21)15-6-8-16(41-4)9-7-15)45-32-30(25(39)22(36)14(3)43-32)46-31-26(40)23(37)20(35)12-42-31/h5-9,11,14,20,22-23,25-26,30-37,39-40H,10,12H2,1-4H3
InChI_3D	1S/C32H38O14/c1-13(2)5-10-17-18(33)11-19(34)21-24(38)29(27(44-28(17)21)15-6-8-16(41-4)9-7-15)45-32-30(25(39)22(36)14(3)43-32)46-31-26(40)23(37)20(35)12-42-31/h5-9,11,14,20,22-23,25-26,30-37,39-40H,10,12H2,1-4H3/t14-,20+,22-,23-,25+,26+,30+,31-,32-/m0/s1
AuxInfo	1/0/N:28,29,30,31,16,1,2,3,4,32,5,18,17,25,6,10,8,12,11,19,7,22,20,14,21,23,13,9,15,24,26,27,38,37,39,42,40,33,41,43,44,35,36,34,45,46/E:(1,2)(6,7)(8,9)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;;s18;s19;;s21;s20;s21;s22;s23;s24;s17;s17;s25;;s8s16;d14;s9s13;s18s26;s25s27;s11;s12;s19;s20;s21;s22;s23;s10s31;s15s27;s24s26;s1;s2;s3;s4;s5;s16;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;s43;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;.0011,4.0135,0;8.396,-2.934,0;9.0389,-2.1612,0;8.6902,-1.224,0;4.037,-3.9651,0;3.0515,-3.7955,0;7.7051,-1.0516,0;4.6811,-3.2001,0;2.7065,-2.8514,0;7.0623,-1.8244,0;4.3361,-2.2559,0;-.8648,3.5132,0;.0007,5.0135,0;1.1938,-3.7313,0;7.82,2.4985,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.4045,-2.7695,0;3.3471,-2.0768,0;.8675,-1.4978,0;-.8675,1.5031,0;10.549,-1.2769,0;8.6845,.526,0;5.5528,-4.8396,0;3.0571,-5.5455,0;6.8375,-.5544,0;6.9552,3.0005,0;4.3408,-.5059,0;6.1964,-2.3246,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;1.3002,3.764,0;8.8306,-3.1813,0;8.2289,-3.4052,0;9.3623,-2.5426,0;9.1821,-1.1346,0;3.8671,-4.4353,0;2.5593,-3.8834,0;7.8751,-.5814,0;5.0022,-3.5833,0;2.3831,-2.47,0;6.74,-1.4421,0;4.8286,-2.1694,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;.9424,-3.299,0;1.4452,-4.1635,0;.7616,-3.9826,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.3676,2.514,0;.3676,2.5136,0;.4343,-1.7476,0;-1.2998,1.2518,0;10.9836,-1.5242,0;9.1167,.7774,0;5.553,-5.3396,0;2.6249,-5.7969,0;6.8359,-.0544,0;
Duplicates	ChEBI187243
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187243.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187243.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187243.sdf