CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185753_s0 (100353)

Formula C₄₄H₇₄O₁₅

MW 843.06

InChIKey VTZDPCBUMTUOMY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 139

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 22

ONatoms 15

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 3.36

logP 1.9294

PSA 234.29

MR 213.864

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -719.53574

PM7_Total_Energy_ev -10834.26358

PM7_Electronic_Energy_ev -155808.32159

PM7_Dipole_Debye 5.81187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev 0.542

PM7_COSMO_Area_square_ang 683.39

PM7_COSMO_Volue_cubic_ang 1032.25

PM7_Electron_Affinity_ev -0.542

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 9.753

PM7_Global_Hardness_ev 4.8765

PM7_Global_Softness_ev 0.20506510817184456

PM7_Chemical_Potential_ev -4.3345

PM7_Electronigativity_ev 4.3345

PM7_Back_Donation_Energy_ev -1.219125

PM7_Electrophilicity_ev 1.926370373218497

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},5~{R},6~{R},8~{R},9~{R},10~{S},12~{R},13~{S},14~{R},17~{R})-3,12-dihydroxy-17-[(2~{S},5~{R})-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate

SMILES C(=O)(C)OCC1C(C(C(C(O1)OC2CC3(C(CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C6(C2C(C(CC6)O)(C)C)C)C)OC7C(C(C(C(O7)C)O)O)O)O)O

Canonical_SMILES CC([C@H]1CC[C@@](O1)(C)[C@@H]1CC[C@@]2([C@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@H]([C@@H]2[C@@]1(C)CC[C@H](C2(C)C)O)O[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)C)(O)C

InChI 1/C44H74O15/c1-20-30(48)32(50)34(52)37(55-20)58-35-33(51)31(49)25(19-54-21(2)45)57-38(35)56-24-18-43(9)26(41(7)14-12-27(47)39(3,4)36(24)41)17-23(46)29-22(11-15-42(29,43)8)44(10)16-13-28(59-44)40(5,6)53/h20,22-38,46-53H,11-19H2,1-10H3

InChI_3D 1S/C44H74O15/c1-20-30(48)32(50)34(52)37(55-20)58-35-33(51)31(49)25(19-54-21(2)45)57-38(35)56-24-18-43(9)26(41(7)14-12-27(47)39(3,4)36(24)41)17-23(46)29-22(11-15-42(29,43)8)44(10)16-13-28(59-44)40(5,6)53/h20,22-38,46-53H,11-19H2,1-10H3/t20-,22+,23+,24+,25-,26+,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,37+,38-,41-,42+,43+,44-/m0/s1

AuxInfo 1/0/N:34,33,38,39,41,42,35,36,37,40,2,3,4,6,5,7,8,9,43,24,1,10,15,16,25,11,14,23,12,19,20,17,18,21,22,13,26,27,31,44,28,29,30,32,45,50,49,53,54,51,52,55,56,57,46,58,47,59,48/E:(3,4)(5,6)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;;;s2;s8;s10;;s3;s8s12;s9s13;;;s17;s18;s17;s18;s4;s19;s20;s21;s22;s6s11s13;s5s12;s9s11s29;s13s14;s7s10;s1;s24;s28;s29;s30;s31;s31;s32;;;s25;s23s41s42;d1;s24s26;s25s27;s23s32;s14;s15;s17;s18;s19;s20;s21;s44;s1s43;s16s27;s22s26;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s49;s50;s51;s52;s53;s54;s55;s56;/rC:3.8603,8.4278,0;8.0372,4.3449,0;5.4487,-1.3738,0;10.8631,5.5661,0;7.0435,4.5264,0;6.1053,-.6122,0;10.8565,4.5646,0;7.4077,.9059,0;5.0909,2.2252,0;8.3822,3.3926,0;6.4179,1.0927,0;7.7237,2.6295,0;4.7741,.5166,0;4.4597,-1.1918,0;8.0623,1.6778,0;4.4403,1.4592,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;9.9134,5.8789,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;5.7629,.3333,0;6.7302,2.811,0;6.0793,2.0444,0;4.1273,-.2482,0;9.9026,4.2591,0;4.2033,9.3672,0;-1.4725,3.1448,0;5.4314,1.2767,0;5.8264,3.239,0;7.063,1.8643,0;3.4892,.5218,0;2.6046,-1.1106,0;10.6066,2.657,0;9.7238,7.8855,0;11.0471,8.3843,0;4.1594,6.7218,0;10.6348,7.4733,0;2.8753,8.2552,0;0,2.0104,0;3.5622,4.0728,0;9.3172,5.0755,0;4.4449,-2.9417,0;9.1793,.3306,0;.642,-.7667,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.8525,.6702,0;11.5459,7.061,0;4.5023,7.6611,0;3.3247,2.8075,0;1.2132,2.441,0;8.5299,4.4302,0;8.0395,4.8449,0;5.2733,-1.842,0;5.8788,-1.6288,0;11.3601,5.5109,0;10.9695,6.0546,0;7.1334,5.0183,0;6.5517,4.6163,0;6.4231,-.9982,0;6.5397,-.3646,0;10.958,4.075,0;11.354,4.614,0;7.2321,.4378,0;7.8388,.6527,0;5.2649,2.6939,0;4.6595,2.4778,0;8.6999,3.0065,0;6.5829,.6207,0;7.5574,3.101,0;4.9422,.0457,0;3.9665,-1.274,0;8.497,1.9249,0;4.0054,1.2126,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;9.4824,6.1324,0;-1.3597,1.4149,0;4.0517,4.9916,0;1.3597,1.4149,0;2.364,3.1965,0;3.7336,9.5387,0;4.6729,9.1957,0;4.3748,9.8369,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.9031,1.4425,0;4.9597,1.111,0;5.2656,1.7485,0;5.6124,2.7871,0;6.0404,3.6909,0;5.3745,3.453,0;6.973,1.3725,0;7.153,2.3561,0;7.5548,1.7743,0;3.8742,.8408,0;3.1701,.9067,0;3.1042,.2027,0;2.3582,-.6756,0;2.851,-1.5457,0;2.1696,-1.3571,0;10.1488,2.4558,0;11.0643,2.8581,0;10.8077,2.1992,0;9.5176,7.43,0;9.9299,8.3411,0;9.2682,8.0916,0;10.5915,8.5905,0;11.5026,8.1782,0;11.2532,8.8399,0;3.6897,6.8933,0;4.6291,6.5503,0;4.0098,-3.1881,0;9.6722,.4145,0;.4706,-1.2363,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.0742,6.8385,0;2.0239,1.1399,0;11.9522,7.3525,0;

Duplicates ChEBI185753_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185753_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185753_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185753_s0.sdf

Formula	C₄₄H₇₄O₁₅
MW	843.06
InChIKey	VTZDPCBUMTUOMY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	139
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	22
ONatoms	15
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	3.36
logP	1.9294
PSA	234.29
MR	213.864
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-719.53574
PM7_Total_Energy_ev	-10834.26358
PM7_Electronic_Energy_ev	-155808.32159
PM7_Dipole_Debye	5.81187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	0.542
PM7_COSMO_Area_square_ang	683.39
PM7_COSMO_Volue_cubic_ang	1032.25
PM7_Electron_Affinity_ev	-0.542
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	9.753
PM7_Global_Hardness_ev	4.8765
PM7_Global_Softness_ev	0.20506510817184456
PM7_Chemical_Potential_ev	-4.3345
PM7_Electronigativity_ev	4.3345
PM7_Back_Donation_Energy_ev	-1.219125
PM7_Electrophilicity_ev	1.926370373218497
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},5~{R},6~{R},8~{R},9~{R},10~{S},12~{R},13~{S},14~{R},17~{R})-3,12-dihydroxy-17-[(2~{S},5~{R})-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
SMILES	C(=O)(C)OCC1C(C(C(C(O1)OC2CC3(C(CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C6(C2C(C(CC6)O)(C)C)C)C)OC7C(C(C(C(O7)C)O)O)O)O)O
Canonical_SMILES	CC([C@H]1CC[C@@](O1)(C)[C@@H]1CC[C@@]2([C@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@H]([C@@H]2[C@@]1(C)CC[C@H](C2(C)C)O)O[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)C)(O)C
InChI	1/C44H74O15/c1-20-30(48)32(50)34(52)37(55-20)58-35-33(51)31(49)25(19-54-21(2)45)57-38(35)56-24-18-43(9)26(41(7)14-12-27(47)39(3,4)36(24)41)17-23(46)29-22(11-15-42(29,43)8)44(10)16-13-28(59-44)40(5,6)53/h20,22-38,46-53H,11-19H2,1-10H3
InChI_3D	1S/C44H74O15/c1-20-30(48)32(50)34(52)37(55-20)58-35-33(51)31(49)25(19-54-21(2)45)57-38(35)56-24-18-43(9)26(41(7)14-12-27(47)39(3,4)36(24)41)17-23(46)29-22(11-15-42(29,43)8)44(10)16-13-28(59-44)40(5,6)53/h20,22-38,46-53H,11-19H2,1-10H3/t20-,22+,23+,24+,25-,26+,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,37+,38-,41-,42+,43+,44-/m0/s1
AuxInfo	1/0/N:34,33,38,39,41,42,35,36,37,40,2,3,4,6,5,7,8,9,43,24,1,10,15,16,25,11,14,23,12,19,20,17,18,21,22,13,26,27,31,44,28,29,30,32,45,50,49,53,54,51,52,55,56,57,46,58,47,59,48/E:(3,4)(5,6)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;;;s2;s8;s10;;s3;s8s12;s9s13;;;s17;s18;s17;s18;s4;s19;s20;s21;s22;s6s11s13;s5s12;s9s11s29;s13s14;s7s10;s1;s24;s28;s29;s30;s31;s31;s32;;;s25;s23s41s42;d1;s24s26;s25s27;s23s32;s14;s15;s17;s18;s19;s20;s21;s44;s1s43;s16s27;s22s26;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s49;s50;s51;s52;s53;s54;s55;s56;/rC:3.8603,8.4278,0;8.0372,4.3449,0;5.4487,-1.3738,0;10.8631,5.5661,0;7.0435,4.5264,0;6.1053,-.6122,0;10.8565,4.5646,0;7.4077,.9059,0;5.0909,2.2252,0;8.3822,3.3926,0;6.4179,1.0927,0;7.7237,2.6295,0;4.7741,.5166,0;4.4597,-1.1918,0;8.0623,1.6778,0;4.4403,1.4592,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;9.9134,5.8789,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;5.7629,.3333,0;6.7302,2.811,0;6.0793,2.0444,0;4.1273,-.2482,0;9.9026,4.2591,0;4.2033,9.3672,0;-1.4725,3.1448,0;5.4314,1.2767,0;5.8264,3.239,0;7.063,1.8643,0;3.4892,.5218,0;2.6046,-1.1106,0;10.6066,2.657,0;9.7238,7.8855,0;11.0471,8.3843,0;4.1594,6.7218,0;10.6348,7.4733,0;2.8753,8.2552,0;0,2.0104,0;3.5622,4.0728,0;9.3172,5.0755,0;4.4449,-2.9417,0;9.1793,.3306,0;.642,-.7667,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.8525,.6702,0;11.5459,7.061,0;4.5023,7.6611,0;3.3247,2.8075,0;1.2132,2.441,0;8.5299,4.4302,0;8.0395,4.8449,0;5.2733,-1.842,0;5.8788,-1.6288,0;11.3601,5.5109,0;10.9695,6.0546,0;7.1334,5.0183,0;6.5517,4.6163,0;6.4231,-.9982,0;6.5397,-.3646,0;10.958,4.075,0;11.354,4.614,0;7.2321,.4378,0;7.8388,.6527,0;5.2649,2.6939,0;4.6595,2.4778,0;8.6999,3.0065,0;6.5829,.6207,0;7.5574,3.101,0;4.9422,.0457,0;3.9665,-1.274,0;8.497,1.9249,0;4.0054,1.2126,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;9.4824,6.1324,0;-1.3597,1.4149,0;4.0517,4.9916,0;1.3597,1.4149,0;2.364,3.1965,0;3.7336,9.5387,0;4.6729,9.1957,0;4.3748,9.8369,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.9031,1.4425,0;4.9597,1.111,0;5.2656,1.7485,0;5.6124,2.7871,0;6.0404,3.6909,0;5.3745,3.453,0;6.973,1.3725,0;7.153,2.3561,0;7.5548,1.7743,0;3.8742,.8408,0;3.1701,.9067,0;3.1042,.2027,0;2.3582,-.6756,0;2.851,-1.5457,0;2.1696,-1.3571,0;10.1488,2.4558,0;11.0643,2.8581,0;10.8077,2.1992,0;9.5176,7.43,0;9.9299,8.3411,0;9.2682,8.0916,0;10.5915,8.5905,0;11.5026,8.1782,0;11.2532,8.8399,0;3.6897,6.8933,0;4.6291,6.5503,0;4.0098,-3.1881,0;9.6722,.4145,0;.4706,-1.2363,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.0742,6.8385,0;2.0239,1.1399,0;11.9522,7.3525,0;
Duplicates	ChEBI185753_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185753_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185753_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185753_s0.sdf