CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27511 (7649)

Formula C₄₂H₆₆O₁₈

MW 858.97

InChIKey GZVMBXDQUQRICT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 60

Number_Rings 8

Number_Bonds 133

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 23

ONatoms 18

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 0.59

logP -1.2414

PSA 272.98

MR 205.476

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -780.26833

PM7_Total_Energy_ev -11365.37064

PM7_Electronic_Energy_ev -140740.56192

PM7_Dipole_Debye 4.28211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.974

PM7_LUMO_Energy_ev -0.177

PM7_COSMO_Area_square_ang 748.89

PM7_COSMO_Volue_cubic_ang 1006.48

PM7_Electron_Affinity_ev 0.177

PM7_Ionization_Energy_ev 9.974

PM7_Energy_Gap_ev 9.797

PM7_Global_Hardness_ev 4.8985

PM7_Global_Softness_ev 0.20414412575278146

PM7_Chemical_Potential_ev -5.0755

PM7_Electronigativity_ev 5.0755

PM7_Back_Donation_Energy_ev -1.224625

PM7_Electrophilicity_ev 2.6294478156578545

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

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)OC)O)C)C)O

Canonical_SMILES CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C

InChI 1/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3

InChI_3D 1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1

AuxInfo 1/0/N:37,39,38,40,6,7,9,8,5,11,10,12,1,13,41,4,42,30,2,15,18,14,16,17,28,29,3,23,22,20,19,26,25,27,24,21,33,31,32,35,34,36,56,43,51,50,49,48,53,52,54,55,59,44,60,47,57,46,45,58/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;s2s5;s6s13;s8;s7s16;s9s13;;;;s19;s20;s21;s19;s20;s21;s23;s22;s24;s25;s27;s26;s10s14;s11s15s16;s12s17s34;s30;s34;s35;;s28;s29;d3;s3s4;s29s31;s28s33;s30s32;s19;s20;s22;s23;s25;s26;s27;s36;s41;s18s32;s24s31;s21s40;s33s42;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:8.9052,11.44,0;7.9063,11.5129,0;9.2802,12.3669,0;7.6647,12.4849,0;7.653,9.6628,0;4.1638,6.6478,0;5.0349,7.149,0;4.1569,9.6663,0;1.5602,8.1523,0;5.0345,10.1704,0;2.4281,8.6602,0;7.6517,8.6527,0;2.428,6.649,0;6.7789,10.1745,0;3.2972,7.1467,0;4.1614,8.659,0;5.0361,8.1538,0;1.5601,7.1467,0;;-6.2943,.8339,0;.575,3.5579,0;-.8675,.4975,0;-6.3031,1.8339,0;1.5589,3.3794,0;.8675,.4975,0;-5.4268,.3365,0;.2321,4.4973,0;-5.4356,2.3417,0;-.8675,1.5027,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;-4.5592,.8443,0;5.9092,9.665,0;3.296,8.1523,0;5.9079,8.655,0;3.7273,5.0141,0;6.7765,9.1672,0;2.4288,7.6543,0;-2.1338,3.0831,0;-4.324,3.6932,0;-2.5903,1.1954,0;10.2514,12.6054,0;8.5181,13.015,0;0,2.0104,0;-4.5592,1.8494,0;1.8703,5.0953,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-.8914,5.839,0;6.3582,6.964,0;-3.6887,4.4656,0;1.2199,6.2064,0;1.2132,2.441,0;-1.1488,3.2558,0;-3.5748,1.0198,0;9.1694,11.0155,0;7.4465,12.9348,0;7.1946,12.3146,0;7.8261,10.1319,0;8.1451,9.5746,0;4.485,6.2646,0;3.8426,6.2646,0;5.5275,7.2352,0;5.2053,6.6789,0;3.6647,9.5784,0;3.9859,10.1361,0;1.0679,8.0645,0;1.3873,8.6215,0;4.7137,10.5539,0;5.3562,10.5531,0;2.1059,9.0426,0;2.7502,9.0426,0;8.1517,8.6521,0;7.651,8.1527,0;2.7489,6.2655,0;2.1069,6.2657,0;6.4567,10.5568,0;3.7299,7.3972,0;4.1628,8.159,0;5.0365,8.6538,0;1.0677,7.2331,0;-.321,-.3833,0;-6.7873,.9174,0;.5735,3.0579,0;-1.36,.5838,0;-6.4774,2.3026,0;1.9912,3.1281,0;1.0376,.0273,0;-5.7467,-.0478,0;-.201,4.2473,0;-5.76,2.7221,0;-1.0404,1.9719,0;2.5265,3.7638,0;1.3597,1.4149,0;.4467,5.516,0;-4.3864,.3751,0;3.9747,4.5796,0;3.4799,5.4486,0;4.1618,5.2615,0;7.0254,9.6009,0;6.5275,8.7336,0;7.2101,8.9183,0;2.6778,7.2207,0;2.1798,8.0879,0;1.9952,7.4053,0;-2.2201,3.5756,0;-2.0474,2.5906,0;-2.6263,2.9968,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-1.3839,5.7527,0;6.8409,6.8338,0;-3.8644,4.9337,0;

Duplicates ChEBI27511;ChEBI184001_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27511.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27511.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27511.sdf

Formula	C₄₂H₆₆O₁₈
MW	858.97
InChIKey	GZVMBXDQUQRICT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	60
Number_Rings	8
Number_Bonds	133
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	23
ONatoms	18
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	0.59
logP	-1.2414
PSA	272.98
MR	205.476
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-780.26833
PM7_Total_Energy_ev	-11365.37064
PM7_Electronic_Energy_ev	-140740.56192
PM7_Dipole_Debye	4.28211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.974
PM7_LUMO_Energy_ev	-0.177
PM7_COSMO_Area_square_ang	748.89
PM7_COSMO_Volue_cubic_ang	1006.48
PM7_Electron_Affinity_ev	0.177
PM7_Ionization_Energy_ev	9.974
PM7_Energy_Gap_ev	9.797
PM7_Global_Hardness_ev	4.8985
PM7_Global_Softness_ev	0.20414412575278146
PM7_Chemical_Potential_ev	-5.0755
PM7_Electronigativity_ev	5.0755
PM7_Back_Donation_Energy_ev	-1.224625
PM7_Electrophilicity_ev	2.6294478156578545
OPENEYE_Name	3-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-14-hydroxy-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3-hydroxy-4-methoxy-6-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)OC)O)C)C)O
Canonical_SMILES	CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C
InChI	1/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3
InChI_3D	1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1
AuxInfo	1/0/N:37,39,38,40,6,7,9,8,5,11,10,12,1,13,41,4,42,30,2,15,18,14,16,17,28,29,3,23,22,20,19,26,25,27,24,21,33,31,32,35,34,36,56,43,51,50,49,48,53,52,54,55,59,44,60,47,57,46,45,58/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;s2s5;s6s13;s8;s7s16;s9s13;;;;s19;s20;s21;s19;s20;s21;s23;s22;s24;s25;s27;s26;s10s14;s11s15s16;s12s17s34;s30;s34;s35;;s28;s29;d3;s3s4;s29s31;s28s33;s30s32;s19;s20;s22;s23;s25;s26;s27;s36;s41;s18s32;s24s31;s21s40;s33s42;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:8.9052,11.44,0;7.9063,11.5129,0;9.2802,12.3669,0;7.6647,12.4849,0;7.653,9.6628,0;4.1638,6.6478,0;5.0349,7.149,0;4.1569,9.6663,0;1.5602,8.1523,0;5.0345,10.1704,0;2.4281,8.6602,0;7.6517,8.6527,0;2.428,6.649,0;6.7789,10.1745,0;3.2972,7.1467,0;4.1614,8.659,0;5.0361,8.1538,0;1.5601,7.1467,0;;-6.2943,.8339,0;.575,3.5579,0;-.8675,.4975,0;-6.3031,1.8339,0;1.5589,3.3794,0;.8675,.4975,0;-5.4268,.3365,0;.2321,4.4973,0;-5.4356,2.3417,0;-.8675,1.5027,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;-4.5592,.8443,0;5.9092,9.665,0;3.296,8.1523,0;5.9079,8.655,0;3.7273,5.0141,0;6.7765,9.1672,0;2.4288,7.6543,0;-2.1338,3.0831,0;-4.324,3.6932,0;-2.5903,1.1954,0;10.2514,12.6054,0;8.5181,13.015,0;0,2.0104,0;-4.5592,1.8494,0;1.8703,5.0953,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-.8914,5.839,0;6.3582,6.964,0;-3.6887,4.4656,0;1.2199,6.2064,0;1.2132,2.441,0;-1.1488,3.2558,0;-3.5748,1.0198,0;9.1694,11.0155,0;7.4465,12.9348,0;7.1946,12.3146,0;7.8261,10.1319,0;8.1451,9.5746,0;4.485,6.2646,0;3.8426,6.2646,0;5.5275,7.2352,0;5.2053,6.6789,0;3.6647,9.5784,0;3.9859,10.1361,0;1.0679,8.0645,0;1.3873,8.6215,0;4.7137,10.5539,0;5.3562,10.5531,0;2.1059,9.0426,0;2.7502,9.0426,0;8.1517,8.6521,0;7.651,8.1527,0;2.7489,6.2655,0;2.1069,6.2657,0;6.4567,10.5568,0;3.7299,7.3972,0;4.1628,8.159,0;5.0365,8.6538,0;1.0677,7.2331,0;-.321,-.3833,0;-6.7873,.9174,0;.5735,3.0579,0;-1.36,.5838,0;-6.4774,2.3026,0;1.9912,3.1281,0;1.0376,.0273,0;-5.7467,-.0478,0;-.201,4.2473,0;-5.76,2.7221,0;-1.0404,1.9719,0;2.5265,3.7638,0;1.3597,1.4149,0;.4467,5.516,0;-4.3864,.3751,0;3.9747,4.5796,0;3.4799,5.4486,0;4.1618,5.2615,0;7.0254,9.6009,0;6.5275,8.7336,0;7.2101,8.9183,0;2.6778,7.2207,0;2.1798,8.0879,0;1.9952,7.4053,0;-2.2201,3.5756,0;-2.0474,2.5906,0;-2.6263,2.9968,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-1.3839,5.7527,0;6.8409,6.8338,0;-3.8644,4.9337,0;
Duplicates	ChEBI27511;ChEBI184001_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27511.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27511.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27511.sdf