CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184854_s0 (99543)

Formula C₃₁H₃₈O₁₇

MW 682.63

InChIKey OGHKMYABKJLKTL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 17

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.09

logP -2.7928

PSA 263.75

MR 154.575

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -657.24305

PM7_Total_Energy_ev -9339.28005

PM7_Electronic_Energy_ev -103225.68705

PM7_Dipole_Debye 8.62955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 563.27

PM7_COSMO_Volue_cubic_ang 754.59

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 2.594022462756052

OPENEYE_Name (2~{R})-7-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-[(2~{S},3~{S},4~{S})-4-[[(2~{S},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-hydroxy-2-phenyl-chroman-4-one

SMILES c1ccc(cc1)C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC6C(C(CO6)(CO)O)O)O)O)O2

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccccc2)[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC[C@@]([C@@H]1O)(O)CO[C@@H]1OC[C@@]([C@@H]1O)(O)CO

InChI 1/C31H38O17/c32-9-20-22(36)23(37)24(48-29-26(39)31(41,13-44-29)12-43-28-25(38)30(40,10-33)11-42-28)27(47-20)45-15-6-16(34)21-17(35)8-18(46-19(21)7-15)14-4-2-1-3-5-14/h1-7,18,20,22-29,32-34,36-41H,8-13H2

InChI_3D 1S/C31H38O17/c32-9-20-22(36)23(37)24(48-29-26(39)31(41,13-44-29)12-43-28-25(38)30(40,10-33)11-42-28)27(47-20)45-15-6-16(34)21-17(35)8-18(46-19(21)7-15)14-4-2-1-3-5-14/h1-7,18,20,22-29,32-34,36-41H,8-13H2/t18-,20-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,14,29,30,16,31,15,9,11,12,13,17,10,23,8,19,18,20,22,21,24,26,25,28,27,44,45,37,32,39,38,41,40,43,42,35,48,34,46,33,36,47/E:(2,3)(4,5)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s13;;;s9s14;;s18;s18;;;s19;s20;s21;s22;s15s21;s16s22;s23;s28;s27;d13;s10s17;s15s25;s16s26;s23s24;s12;s18;s19;s21;s22;s27;s28;s29;s30;s11s24;s20s25;s26s31;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s30;s30;s31;s31;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-4.0309,6.1801,0;-8.8259,9.9556,0;3.4774,1.0034,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-8.1638,8.475,0;-2.083,-.3354,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-7.4228,9.1464,0;-4.7739,5.5085,0;-9.0313,8.9754,0;-2.0881,-2.0854,0;-10.6968,9.5127,0;-5.804,6.9232,0;2.5998,-1.5032,0;2.6052,1.5109,0;-3.161,5.6776,0;-7.8269,10.0615,0;-1.7328,.6068,0;.8675,-1.4978,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-6.0313,4.0521,0;-9.1906,7.0579,0;-5.6399,5.0083,0;-9.4369,8.0613,0;-2.091,-3.0853,0;-11.6485,9.8198,0;-1.5182,1.8762,0;-3.3728,2.9499,0;-6.3927,7.7316,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;-3.7372,6.5847,0;-4.4028,6.5142,0;-8.8266,10.4556,0;-9.3233,10.0068,0;3.9696,.9156,0;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-7.7915,8.1412,0;-1.591,-.4246,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-6.9895,9.3959,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-10.5433,9.9886,0;-10.8503,9.0369,0;-5.3998,7.2175,0;-6.2082,6.6289,0;1.3004,-1.748,0;-5.6615,.8845,0;-4.5926,-1.8796,0;-6.1351,3.563,0;-8.9866,6.6014,0;-6.0729,5.2582,0;-9.9341,8.0084,0;-2.5247,-3.3341,0;-11.7534,10.3087,0;

Duplicates ChEBI184854_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184854_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184854_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184854_s0.sdf

Formula	C₃₁H₃₈O₁₇
MW	682.63
InChIKey	OGHKMYABKJLKTL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	17
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.09
logP	-2.7928
PSA	263.75
MR	154.575
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-657.24305
PM7_Total_Energy_ev	-9339.28005
PM7_Electronic_Energy_ev	-103225.68705
PM7_Dipole_Debye	8.62955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	563.27
PM7_COSMO_Volue_cubic_ang	754.59
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	2.594022462756052
OPENEYE_Name	(2~{R})-7-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-[(2~{S},3~{S},4~{S})-4-[[(2~{S},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-hydroxy-2-phenyl-chroman-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC6C(C(CO6)(CO)O)O)O)O)O2
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccccc2)[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC[C@@]([C@@H]1O)(O)CO[C@@H]1OC[C@@]([C@@H]1O)(O)CO
InChI	1/C31H38O17/c32-9-20-22(36)23(37)24(48-29-26(39)31(41,13-44-29)12-43-28-25(38)30(40,10-33)11-42-28)27(47-20)45-15-6-16(34)21-17(35)8-18(46-19(21)7-15)14-4-2-1-3-5-14/h1-7,18,20,22-29,32-34,36-41H,8-13H2
InChI_3D	1S/C31H38O17/c32-9-20-22(36)23(37)24(48-29-26(39)31(41,13-44-29)12-43-28-25(38)30(40,10-33)11-42-28)27(47-20)45-15-6-16(34)21-17(35)8-18(46-19(21)7-15)14-4-2-1-3-5-14/h1-7,18,20,22-29,32-34,36-41H,8-13H2/t18-,20-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,14,29,30,16,31,15,9,11,12,13,17,10,23,8,19,18,20,22,21,24,26,25,28,27,44,45,37,32,39,38,41,40,43,42,35,48,34,46,33,36,47/E:(2,3)(4,5)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s13;;;s9s14;;s18;s18;;;s19;s20;s21;s22;s15s21;s16s22;s23;s28;s27;d13;s10s17;s15s25;s16s26;s23s24;s12;s18;s19;s21;s22;s27;s28;s29;s30;s11s24;s20s25;s26s31;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s30;s30;s31;s31;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-4.0309,6.1801,0;-8.8259,9.9556,0;3.4774,1.0034,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-8.1638,8.475,0;-2.083,-.3354,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-7.4228,9.1464,0;-4.7739,5.5085,0;-9.0313,8.9754,0;-2.0881,-2.0854,0;-10.6968,9.5127,0;-5.804,6.9232,0;2.5998,-1.5032,0;2.6052,1.5109,0;-3.161,5.6776,0;-7.8269,10.0615,0;-1.7328,.6068,0;.8675,-1.4978,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-6.0313,4.0521,0;-9.1906,7.0579,0;-5.6399,5.0083,0;-9.4369,8.0613,0;-2.091,-3.0853,0;-11.6485,9.8198,0;-1.5182,1.8762,0;-3.3728,2.9499,0;-6.3927,7.7316,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;-3.7372,6.5847,0;-4.4028,6.5142,0;-8.8266,10.4556,0;-9.3233,10.0068,0;3.9696,.9156,0;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-7.7915,8.1412,0;-1.591,-.4246,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-6.9895,9.3959,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-10.5433,9.9886,0;-10.8503,9.0369,0;-5.3998,7.2175,0;-6.2082,6.6289,0;1.3004,-1.748,0;-5.6615,.8845,0;-4.5926,-1.8796,0;-6.1351,3.563,0;-8.9866,6.6014,0;-6.0729,5.2582,0;-9.9341,8.0084,0;-2.5247,-3.3341,0;-11.7534,10.3087,0;
Duplicates	ChEBI184854_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184854_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184854_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184854_s0.sdf