CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189948 (104056)

Formula C₃₅H₅₄O₁₃

MW 682.8

InChIKey OQZGLOBKVNEEPK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 108

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.58

logP 0.2803

PSA 204.83

MR 168.363

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -580.2354

PM7_Total_Energy_ev -8867.82967

PM7_Electronic_Energy_ev -100133.72217

PM7_Dipole_Debye 5.97316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.11

PM7_LUMO_Energy_ev -0.181

PM7_COSMO_Area_square_ang 607.18

PM7_COSMO_Volue_cubic_ang 813.43

PM7_Electron_Affinity_ev 0.181

PM7_Ionization_Energy_ev 10.11

PM7_Energy_Gap_ev 9.929

PM7_Global_Hardness_ev 4.9645

PM7_Global_Softness_ev 0.2014301540940679

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -1.241125

PM7_Electrophilicity_ev 2.666549526639138

OPENEYE_Name 3-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4-dihydroxy-6-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-14-hydroxy-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)CO)O)O)O)O)O)C)C)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)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)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3

InChI_3D 1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,35-/m0/s1

AuxInfo 1/0/N:32,34,33,6,7,9,8,5,11,10,12,1,13,35,4,26,2,15,18,14,16,17,25,3,21,19,20,23,24,22,28,27,30,29,31,46,36,42,40,41,43,44,45,37,39,47,38,48/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;s2s5;s6s13;s8;s7s16;s9s13;;;s19;s20;s19;s20;s21;s22;s23;s24;s10s14;s11s15s16;s12s17s29;s26;s29;s30;s25;d3;s3s4;s25s27;s26s28;s19;s20;s21;s23;s24;s31;s35;s18s28;s22s27;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;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;/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;;.575,3.5579,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;.2321,4.4973,0;-.8675,1.5027,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;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;-2.5903,1.1954,0;10.2514,12.6054,0;8.5181,13.015,0;0,2.0104,0;1.8703,5.0953,0;1.1236,-1.3417,0;-.41,3.3852,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8914,5.839,0;6.3582,6.964,0;-3.5748,1.0198,0;1.2199,6.2064,0;1.2132,2.441,0;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;.5735,3.0579,0;-1.36,.5838,0;1.9912,3.1281,0;1.0376,.0273,0;-.201,4.2473,0;-1.0404,1.9719,0;2.5265,3.7638,0;1.3597,1.4149,0;.4467,5.516,0;3.9747,4.5796,0;3.4799,5.4486,0;4.1618,5.2615,0;6.5275,8.7336,0;7.0254,9.6009,0;7.2101,8.9183,0;2.6778,7.2207,0;2.1798,8.0879,0;1.9952,7.4053,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-.5815,2.9156,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.3839,5.7527,0;6.8409,6.8338,0;-3.7449,.5497,0;

Duplicates ChEBI189948

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189948.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189948.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189948.sdf

Formula	C₃₅H₅₄O₁₃
MW	682.8
InChIKey	OQZGLOBKVNEEPK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	108
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.58
logP	0.2803
PSA	204.83
MR	168.363
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-580.2354
PM7_Total_Energy_ev	-8867.82967
PM7_Electronic_Energy_ev	-100133.72217
PM7_Dipole_Debye	5.97316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.11
PM7_LUMO_Energy_ev	-0.181
PM7_COSMO_Area_square_ang	607.18
PM7_COSMO_Volue_cubic_ang	813.43
PM7_Electron_Affinity_ev	0.181
PM7_Ionization_Energy_ev	10.11
PM7_Energy_Gap_ev	9.929
PM7_Global_Hardness_ev	4.9645
PM7_Global_Softness_ev	0.2014301540940679
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-1.241125
PM7_Electrophilicity_ev	2.666549526639138
OPENEYE_Name	3-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4-dihydroxy-6-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-14-hydroxy-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)CO)O)O)O)O)O)C)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)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)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3
InChI_3D	1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,35-/m0/s1
AuxInfo	1/0/N:32,34,33,6,7,9,8,5,11,10,12,1,13,35,4,26,2,15,18,14,16,17,25,3,21,19,20,23,24,22,28,27,30,29,31,46,36,42,40,41,43,44,45,37,39,47,38,48/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;s2s5;s6s13;s8;s7s16;s9s13;;;s19;s20;s19;s20;s21;s22;s23;s24;s10s14;s11s15s16;s12s17s29;s26;s29;s30;s25;d3;s3s4;s25s27;s26s28;s19;s20;s21;s23;s24;s31;s35;s18s28;s22s27;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;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;/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;;.575,3.5579,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;.2321,4.4973,0;-.8675,1.5027,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;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;-2.5903,1.1954,0;10.2514,12.6054,0;8.5181,13.015,0;0,2.0104,0;1.8703,5.0953,0;1.1236,-1.3417,0;-.41,3.3852,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8914,5.839,0;6.3582,6.964,0;-3.5748,1.0198,0;1.2199,6.2064,0;1.2132,2.441,0;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;.5735,3.0579,0;-1.36,.5838,0;1.9912,3.1281,0;1.0376,.0273,0;-.201,4.2473,0;-1.0404,1.9719,0;2.5265,3.7638,0;1.3597,1.4149,0;.4467,5.516,0;3.9747,4.5796,0;3.4799,5.4486,0;4.1618,5.2615,0;6.5275,8.7336,0;7.0254,9.6009,0;7.2101,8.9183,0;2.6778,7.2207,0;2.1798,8.0879,0;1.9952,7.4053,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-.5815,2.9156,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.3839,5.7527,0;6.8409,6.8338,0;-3.7449,.5497,0;
Duplicates	ChEBI189948
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189948.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189948.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189948.sdf