CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190727_s0 (104631)

Formula C₃₆H₅₂O₁₄

MW 708.8

InChIKey AZXOOWUNELCFPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 108

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.17

logP -0.1912

PSA 228.97

MR 174.148

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -562.45888

PM7_Total_Energy_ev -9256.96792

PM7_Electronic_Energy_ev -105524.13556

PM7_Dipole_Debye 8.21473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 636.9

PM7_COSMO_Volue_cubic_ang 823.95

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.992

PM7_Global_Hardness_ev 4.496

PM7_Global_Softness_ev 0.22241992882562278

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.124

PM7_Electrophilicity_ev 2.3870872998220642

OPENEYE_Name 5-[(3~{S},8~{R},9~{S},10~{R},12~{R},13~{R},14~{S},17~{R})-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

SMILES c1cc(=O)occ1C2CCC3(C2(C(CC4C3CCC5=CC(CCC54C)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3CC[C@]4(C(=C3)CC[C@@H]3[C@@H]4C[C@@H](O)[C@@]4([C@]3(O)CC[C@@H]4c3ccc(=O)oc3)C)C)O[C@H]([C@@H]([C@@H]2O)O)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C36H52O14/c1-16-26(40)29(43)31(50-32-30(44)28(42)27(41)23(14-37)49-32)33(47-16)48-19-8-10-34(2)18(12-19)5-6-21-22(34)13-24(38)35(3)20(9-11-36(21,35)45)17-4-7-25(39)46-15-17/h4,7,12,15-16,19-24,26-33,37-38,40-45H,5-6,8-11,13-14H2,1-3H3

InChI_3D 1S/C36H52O14/c1-16-26(40)29(43)31(50-32-30(44)28(42)27(41)23(14-37)49-32)33(47-16)48-19-8-10-34(2)18(12-19)5-6-21-22(34)13-24(38)35(3)20(9-11-36(21,35)45)17-4-7-25(39)46-15-17/h4,7,12,15-16,19-24,26-33,37-38,40-45H,5-6,8-11,13-14H2,1-3H3/t16-,19-,20+,21+,22-,23-,24+,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-/m0/s1

AuxInfo 1/0/N:33,34,35,1,8,9,2,10,11,12,13,3,14,36,4,26,5,6,15,16,17,18,27,19,7,23,22,20,21,24,25,28,29,30,31,32,48,41,37,45,44,42,43,46,47,38,39,49,40,50/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s2;s6;s8;;;s10;s11;;s3s10;s5s11;s9;s14s17;s14;;;s20;s21;s20;s21;s23;s22;s24;s25;s6s12s18;s16s19;s13s17s31;s26;s30;s31;s27;d7;s4s7;s26s29;s27s28;s19;s20;s21;s22;s23;s24;s32;s36;s15s29;s25s28;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s41;s42;s43;s44;s45;s46;s47;s48;/rC:;-.8675,.4975,0;6.611,-4.0503,0;.8675,1.5027,0;.8675,.4975,0;5.9695,-3.281,0;-.8675,1.5027,0;6.31,-2.3408,0;5.6648,-1.5702,0;5.2817,-5.1666,0;2.7335,.5701,0;4.6305,-4.4004,0;3.7284,.7447,0;3.3388,-2.8732,0;6.272,-4.9916,0;2.3818,-.3797,0;4.6751,-1.7441,0;4.3299,-2.6934,0;2.6896,-2.0967,0;7.2078,-9.5709,0;10.7164,-5.4653,0;8.0702,-10.0773,0;10.7209,-4.4653,0;7.2094,-8.5708,0;9.8511,-5.9665,0;9.8511,-3.9614,0;8.9429,-9.5786,0;8.0822,-8.0722,0;8.9813,-5.4626,0;4.9795,-3.4574,0;3.0349,-1.1474,0;4.0297,-.9729,0;8.7336,-2.6147,0;5.6209,-4.2246,0;3.3741,-.2067,0;10.6689,-9.2893,0;-1.735,2.0001,0;0,2.0104,0;8.9769,-4.4575,0;8.9534,-8.5735,0;1.5632,-3.4361,0;5.4855,-9.2609,0;11.314,-7.1101,0;6.9367,-11.4106,0;12.4432,-4.7752,0;6.8707,-7.6299,0;5.6165,-.235,0;11.6551,-9.1239,0;7.2572,-5.1629,0;8.7254,-7.3065,0;0,-.5,0;-1.3001,.2469,0;7.1034,-3.9634,0;1.3012,1.7514,0;6.6314,-1.9578,0;6.7432,-2.5905,0;5.4941,-1.1003,0;6.098,-1.3206,0;5.4539,-5.6361,0;4.8498,-5.4185,0;2.2414,.6589,0;2.7347,1.0701,0;4.31,-4.7842,0;4.1978,-4.1498,0;3.642,1.2372,0;4.2209,.8311,0;3.511,-3.3426,0;2.9059,-3.1234,0;6.2727,-5.4916,0;2.0614,-.7636,0;4.1827,-1.8307,0;4.822,-2.6049,0;2.2567,-1.8465,0;7.0343,-10.0398,0;11.2091,-5.3798,0;8.3895,-10.4621,0;10.8931,-3.9959,0;6.7168,-8.6564,0;10.1726,-6.3494,0;10.1739,-3.5795,0;9.1109,-10.0496,0;7.7618,-7.6883,0;8.8105,-5.9325,0;9.1184,-2.2954,0;8.3488,-2.934,0;8.4143,-2.2299,0;5.2373,-4.5453,0;6.0045,-3.9039,0;5.9416,-4.6082,0;2.9038,-.0371,0;3.5437,.2636,0;3.8445,-.3763,0;10.7515,-9.7824,0;10.5862,-8.7962,0;1.0709,-3.3487,0;5.1628,-9.6428,0;11.8064,-7.1973,0;7.1047,-11.8815,0;12.7659,-4.3933,0;6.3786,-7.5414,0;5.6607,.263,0;11.9732,-9.5097,0;

Duplicates ChEBI190727_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190727_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190727_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190727_s0.sdf

Formula	C₃₆H₅₂O₁₄
MW	708.8
InChIKey	AZXOOWUNELCFPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	108
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.17
logP	-0.1912
PSA	228.97
MR	174.148
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-562.45888
PM7_Total_Energy_ev	-9256.96792
PM7_Electronic_Energy_ev	-105524.13556
PM7_Dipole_Debye	8.21473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	636.9
PM7_COSMO_Volue_cubic_ang	823.95
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.992
PM7_Global_Hardness_ev	4.496
PM7_Global_Softness_ev	0.22241992882562278
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.124
PM7_Electrophilicity_ev	2.3870872998220642
OPENEYE_Name	5-[(3~{S},8~{R},9~{S},10~{R},12~{R},13~{R},14~{S},17~{R})-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILES	c1cc(=O)occ1C2CCC3(C2(C(CC4C3CCC5=CC(CCC54C)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3CC[C@]4(C(=C3)CC[C@@H]3[C@@H]4C[C@@H](O)[C@@]4([C@]3(O)CC[C@@H]4c3ccc(=O)oc3)C)C)O[C@H]([C@@H]([C@@H]2O)O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C36H52O14/c1-16-26(40)29(43)31(50-32-30(44)28(42)27(41)23(14-37)49-32)33(47-16)48-19-8-10-34(2)18(12-19)5-6-21-22(34)13-24(38)35(3)20(9-11-36(21,35)45)17-4-7-25(39)46-15-17/h4,7,12,15-16,19-24,26-33,37-38,40-45H,5-6,8-11,13-14H2,1-3H3
InChI_3D	1S/C36H52O14/c1-16-26(40)29(43)31(50-32-30(44)28(42)27(41)23(14-37)49-32)33(47-16)48-19-8-10-34(2)18(12-19)5-6-21-22(34)13-24(38)35(3)20(9-11-36(21,35)45)17-4-7-25(39)46-15-17/h4,7,12,15-16,19-24,26-33,37-38,40-45H,5-6,8-11,13-14H2,1-3H3/t16-,19-,20+,21+,22-,23-,24+,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-/m0/s1
AuxInfo	1/0/N:33,34,35,1,8,9,2,10,11,12,13,3,14,36,4,26,5,6,15,16,17,18,27,19,7,23,22,20,21,24,25,28,29,30,31,32,48,41,37,45,44,42,43,46,47,38,39,49,40,50/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s2;s6;s8;;;s10;s11;;s3s10;s5s11;s9;s14s17;s14;;;s20;s21;s20;s21;s23;s22;s24;s25;s6s12s18;s16s19;s13s17s31;s26;s30;s31;s27;d7;s4s7;s26s29;s27s28;s19;s20;s21;s22;s23;s24;s32;s36;s15s29;s25s28;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s41;s42;s43;s44;s45;s46;s47;s48;/rC:;-.8675,.4975,0;6.611,-4.0503,0;.8675,1.5027,0;.8675,.4975,0;5.9695,-3.281,0;-.8675,1.5027,0;6.31,-2.3408,0;5.6648,-1.5702,0;5.2817,-5.1666,0;2.7335,.5701,0;4.6305,-4.4004,0;3.7284,.7447,0;3.3388,-2.8732,0;6.272,-4.9916,0;2.3818,-.3797,0;4.6751,-1.7441,0;4.3299,-2.6934,0;2.6896,-2.0967,0;7.2078,-9.5709,0;10.7164,-5.4653,0;8.0702,-10.0773,0;10.7209,-4.4653,0;7.2094,-8.5708,0;9.8511,-5.9665,0;9.8511,-3.9614,0;8.9429,-9.5786,0;8.0822,-8.0722,0;8.9813,-5.4626,0;4.9795,-3.4574,0;3.0349,-1.1474,0;4.0297,-.9729,0;8.7336,-2.6147,0;5.6209,-4.2246,0;3.3741,-.2067,0;10.6689,-9.2893,0;-1.735,2.0001,0;0,2.0104,0;8.9769,-4.4575,0;8.9534,-8.5735,0;1.5632,-3.4361,0;5.4855,-9.2609,0;11.314,-7.1101,0;6.9367,-11.4106,0;12.4432,-4.7752,0;6.8707,-7.6299,0;5.6165,-.235,0;11.6551,-9.1239,0;7.2572,-5.1629,0;8.7254,-7.3065,0;0,-.5,0;-1.3001,.2469,0;7.1034,-3.9634,0;1.3012,1.7514,0;6.6314,-1.9578,0;6.7432,-2.5905,0;5.4941,-1.1003,0;6.098,-1.3206,0;5.4539,-5.6361,0;4.8498,-5.4185,0;2.2414,.6589,0;2.7347,1.0701,0;4.31,-4.7842,0;4.1978,-4.1498,0;3.642,1.2372,0;4.2209,.8311,0;3.511,-3.3426,0;2.9059,-3.1234,0;6.2727,-5.4916,0;2.0614,-.7636,0;4.1827,-1.8307,0;4.822,-2.6049,0;2.2567,-1.8465,0;7.0343,-10.0398,0;11.2091,-5.3798,0;8.3895,-10.4621,0;10.8931,-3.9959,0;6.7168,-8.6564,0;10.1726,-6.3494,0;10.1739,-3.5795,0;9.1109,-10.0496,0;7.7618,-7.6883,0;8.8105,-5.9325,0;9.1184,-2.2954,0;8.3488,-2.934,0;8.4143,-2.2299,0;5.2373,-4.5453,0;6.0045,-3.9039,0;5.9416,-4.6082,0;2.9038,-.0371,0;3.5437,.2636,0;3.8445,-.3763,0;10.7515,-9.7824,0;10.5862,-8.7962,0;1.0709,-3.3487,0;5.1628,-9.6428,0;11.8064,-7.1973,0;7.1047,-11.8815,0;12.7659,-4.3933,0;6.3786,-7.5414,0;5.6607,.263,0;11.9732,-9.5097,0;
Duplicates	ChEBI190727_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190727_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190727_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190727_s0.sdf