CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9229_t0 (4177)

Formula C₃₉H₅₆O₁₂

MW 716.86

InChIKey UODJOGKPOAZZHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 111

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.62

logP 4.0453

PSA 186.12

MR 186.828

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -526.7946

PM7_Total_Energy_ev -9090.38658

PM7_Electronic_Energy_ev -117196.00558

PM7_Dipole_Debye 1.76249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 588.6

PM7_COSMO_Volue_cubic_ang 885.94

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 9.077

PM7_Global_Hardness_ev 4.5385

PM7_Global_Softness_ev 0.22033711578715434

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.134625

PM7_Electrophilicity_ev 2.6219854852924973

OPENEYE_Name [(3~{S},4~{S},5~{R},6~{S})-5-acetoxy-6-[[(8~{R},9~{R},10~{S},13~{R},14~{S},16~{R},17~{R})-17-[(~{E},1~{R})-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-tetrahydropyran-3-yl] acetate

SMILES C1=C(C(=O)C(C2=CCC3C(C21)(CCC4(C3(CC(C4C(C(=O)C=CC(C)(C)O)(C)O)OC5C(C(C(CO5)OC(=O)C)O)OC(=O)C)C)C)C)(C)C)O

Canonical_SMILES CC(=O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O)OC(=O)C)O[C@@H]1C[C@@]2([C@]([C@H]1[C@](C(=O)/C=C/C(O)(C)C)(O)C)(C)CC[C@@]1([C@H]2CC=C2[C@H]1C=C(C(=O)C2(C)C)O)C)C

InChI 1/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,42,44,46-47H,12,15-16,18-19H2,1-10H3

InChI_3D 1S/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,42,44,46-47H,12,15-16,18-19H2,1-10H3/b14-13+/t23-,25-,26+,27-,29+,30-,31+,33+,36+,37-,38+,39+/m1/s1

AuxInfo 1/0/N:28,29,35,36,30,31,32,33,34,37,2,11,6,7,12,13,1,14,15,9,10,4,16,3,19,20,17,8,21,22,18,5,23,38,24,25,26,27,39,42,43,45,41,46,40,47,48,44,49,50,51/E:(3,4)(5,6)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;w6;s6;;;s2;;s12;;;s1s4;s11;;s14s18;s15;s20;s21;s22;s4s5;s12s16s17;s13s18;s14s17s26;s9;s10;s24;s24;s25;s26;s27;;;;s7s35s36;s8s18s37;d5;d8;d9;d10;s15s23;s3;s21;s38;s39;s9s20;s10s22;s19s23;s1;s2;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s45;s46;s47;s48;/rC:7.0426,5.0885,0;5.3058,7.1,0;7.9102,5.5968,0;6.1726,6.6015,0;7.9097,6.6024,0;5.526,2.5398,0;5.7023,1.5555,0;4.5854,2.8792,0;-2.4473,-1.3237,0;2.4945,-.0965,0;4.4349,6.5984,0;5.3143,4.0815,0;4.437,3.577,0;1.819,5.0932,0;-.8675,1.5027,0;6.1744,5.5959,0;4.4343,5.5936,0;2.6926,3.5719,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.0416,7.0997,0;5.3093,5.0888,0;3.562,4.0818,0;3.5628,5.0918,0;-3.0916,-.5589,0;2.1516,-1.0358,0;5.9179,8.4413,0;8.1648,8.4417,0;5.3058,6.0888,0;2.6945,4.5792,0;3.305,6.058,0;6.9824,2.1566,0;6.3035,.2754,0;4.466,1.4701,0;6.643,1.216,0;3.8211,2.2344,0;8.7748,7.1041,0;4.4091,3.8636,0;-2.7875,-2.264,0;3.4795,.0762,0;0,2.0104,0;8.778,5.0998,0;.642,-.7667,0;7.5836,.8765,0;3.0568,1.5895,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;7.0429,4.5885,0;5.3056,7.6,0;5.9082,2.8622,0;5.3202,1.233,0;3.9425,6.5119,0;4.2643,7.0684,0;5.8065,4.1697,0;5.4856,3.6118,0;4.758,3.1936,0;4.1154,3.1941,0;1.319,5.0936,0;1.8194,5.5932,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.1748,5.0959,0;4.4341,5.0936,0;2.3706,3.1893,0;1.326,4.1711,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.7092,-.2367,0;-3.474,-.881,0;-3.4137,-.1765,0;2.6213,-1.2073,0;1.6819,-.8644,0;1.9801,-1.5055,0;6.3012,8.7623,0;5.5346,8.1202,0;5.5969,8.8246,0;7.7813,8.7626,0;8.5482,8.1208,0;8.4857,8.8251,0;4.8058,6.0871,0;5.8058,6.0905,0;5.3041,6.5888,0;2.4458,4.1454,0;2.9432,5.013,0;2.2607,4.8279,0;2.8219,5.9291,0;3.7881,6.1869,0;3.1761,6.5411,0;6.5121,2.3264,0;7.4527,1.9869,0;7.1522,2.6269,0;6.7738,.1057,0;5.8332,.4451,0;6.1338,-.1949,0;4.0838,1.1476,0;4.8481,1.7925,0;4.7884,1.0879,0;9.2101,5.3513,0;.4706,-1.2363,0;7.9657,1.199,0;3.145,1.0973,0;

Duplicates ChEBI9229_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9229_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9229_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9229_t0.sdf

Formula	C₃₉H₅₆O₁₂
MW	716.86
InChIKey	UODJOGKPOAZZHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	111
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.62
logP	4.0453
PSA	186.12
MR	186.828
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-526.7946
PM7_Total_Energy_ev	-9090.38658
PM7_Electronic_Energy_ev	-117196.00558
PM7_Dipole_Debye	1.76249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	588.6
PM7_COSMO_Volue_cubic_ang	885.94
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	9.077
PM7_Global_Hardness_ev	4.5385
PM7_Global_Softness_ev	0.22033711578715434
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.134625
PM7_Electrophilicity_ev	2.6219854852924973
OPENEYE_Name	[(3~{S},4~{S},5~{R},6~{S})-5-acetoxy-6-[[(8~{R},9~{R},10~{S},13~{R},14~{S},16~{R},17~{R})-17-[(~{E},1~{R})-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-tetrahydropyran-3-yl] acetate
SMILES	C1=C(C(=O)C(C2=CCC3C(C21)(CCC4(C3(CC(C4C(C(=O)C=CC(C)(C)O)(C)O)OC5C(C(C(CO5)OC(=O)C)O)OC(=O)C)C)C)C)(C)C)O
Canonical_SMILES	CC(=O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O)OC(=O)C)O[C@@H]1C[C@@]2([C@]([C@H]1[C@](C(=O)/C=C/C(O)(C)C)(O)C)(C)CC[C@@]1([C@H]2CC=C2[C@H]1C=C(C(=O)C2(C)C)O)C)C
InChI	1/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,42,44,46-47H,12,15-16,18-19H2,1-10H3
InChI_3D	1S/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,42,44,46-47H,12,15-16,18-19H2,1-10H3/b14-13+/t23-,25-,26+,27-,29+,30-,31+,33+,36+,37-,38+,39+/m1/s1
AuxInfo	1/0/N:28,29,35,36,30,31,32,33,34,37,2,11,6,7,12,13,1,14,15,9,10,4,16,3,19,20,17,8,21,22,18,5,23,38,24,25,26,27,39,42,43,45,41,46,40,47,48,44,49,50,51/E:(3,4)(5,6)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;w6;s6;;;s2;;s12;;;s1s4;s11;;s14s18;s15;s20;s21;s22;s4s5;s12s16s17;s13s18;s14s17s26;s9;s10;s24;s24;s25;s26;s27;;;;s7s35s36;s8s18s37;d5;d8;d9;d10;s15s23;s3;s21;s38;s39;s9s20;s10s22;s19s23;s1;s2;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s45;s46;s47;s48;/rC:7.0426,5.0885,0;5.3058,7.1,0;7.9102,5.5968,0;6.1726,6.6015,0;7.9097,6.6024,0;5.526,2.5398,0;5.7023,1.5555,0;4.5854,2.8792,0;-2.4473,-1.3237,0;2.4945,-.0965,0;4.4349,6.5984,0;5.3143,4.0815,0;4.437,3.577,0;1.819,5.0932,0;-.8675,1.5027,0;6.1744,5.5959,0;4.4343,5.5936,0;2.6926,3.5719,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.0416,7.0997,0;5.3093,5.0888,0;3.562,4.0818,0;3.5628,5.0918,0;-3.0916,-.5589,0;2.1516,-1.0358,0;5.9179,8.4413,0;8.1648,8.4417,0;5.3058,6.0888,0;2.6945,4.5792,0;3.305,6.058,0;6.9824,2.1566,0;6.3035,.2754,0;4.466,1.4701,0;6.643,1.216,0;3.8211,2.2344,0;8.7748,7.1041,0;4.4091,3.8636,0;-2.7875,-2.264,0;3.4795,.0762,0;0,2.0104,0;8.778,5.0998,0;.642,-.7667,0;7.5836,.8765,0;3.0568,1.5895,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;7.0429,4.5885,0;5.3056,7.6,0;5.9082,2.8622,0;5.3202,1.233,0;3.9425,6.5119,0;4.2643,7.0684,0;5.8065,4.1697,0;5.4856,3.6118,0;4.758,3.1936,0;4.1154,3.1941,0;1.319,5.0936,0;1.8194,5.5932,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.1748,5.0959,0;4.4341,5.0936,0;2.3706,3.1893,0;1.326,4.1711,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.7092,-.2367,0;-3.474,-.881,0;-3.4137,-.1765,0;2.6213,-1.2073,0;1.6819,-.8644,0;1.9801,-1.5055,0;6.3012,8.7623,0;5.5346,8.1202,0;5.5969,8.8246,0;7.7813,8.7626,0;8.5482,8.1208,0;8.4857,8.8251,0;4.8058,6.0871,0;5.8058,6.0905,0;5.3041,6.5888,0;2.4458,4.1454,0;2.9432,5.013,0;2.2607,4.8279,0;2.8219,5.9291,0;3.7881,6.1869,0;3.1761,6.5411,0;6.5121,2.3264,0;7.4527,1.9869,0;7.1522,2.6269,0;6.7738,.1057,0;5.8332,.4451,0;6.1338,-.1949,0;4.0838,1.1476,0;4.8481,1.7925,0;4.7884,1.0879,0;9.2101,5.3513,0;.4706,-1.2363,0;7.9657,1.199,0;3.145,1.0973,0;
Duplicates	ChEBI9229_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9229_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9229_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9229_t0.sdf