CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188122_m1_s0 (102487)

Formula C₃₂H₅₃O₁₂S

MW 661.82

InChIKey JJOMVGVJXRBILN-UOCHUEMHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 99

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.38

logP 2.6431

PSA 211.82

MR 165.174

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -613.04028

PM7_Total_Energy_ev -8370.10239

PM7_Electronic_Energy_ev -93417.33132

PM7_Dipole_Debye 34.268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.14

PM7_LUMO_Energy_ev 1.848

PM7_COSMO_Area_square_ang 588.08

PM7_COSMO_Volue_cubic_ang 794.98

PM7_Electron_Affinity_ev -1.848

PM7_Ionization_Energy_ev 6.14

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -2.146

PM7_Electronigativity_ev 2.146

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 0.5765292939409113

OPENEYE_Name [(3~{S},5~{R},6~{R},8~{S},9~{R},10~{S},13~{S},14~{S},15~{S},17~{R})-17-[(~{E},1~{S},4~{R})-1,5-dimethyl-4-[(2~{S},3~{S},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-hex-2-enyl]-6,8,15-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate

SMILES C(=CC(C(C)C)OC1C(C(C(CO1)O)O)O)C(C2CC(C3C2(CCC4C3(CC(C5C4(CCC(C5)OS(=O)(=O)[O-])C)O)O)C)O)C

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

InChI 1/C32H54O12S/c1-16(2)24(43-29-27(37)26(36)23(35)15-42-29)7-6-17(3)19-13-21(33)28-31(19,5)11-9-25-30(4)10-8-18(44-45(39,40)41)12-20(30)22(34)14-32(25,28)38/h6-7,16-29,33-38H,8-15H2,1-5H3,(H,39,40,41)/p-1/fC32H53O12S/q-1

InChI_3D 1S/C32H54O12S/c1-16(2)24(43-29-27(37)26(36)23(35)15-42-29)7-6-17(3)19-13-21(33)28-31(19,5)11-9-25-30(4)10-8-18(44-45(39,40)41)12-20(30)22(34)14-32(25,28)38/h6-7,16-29,33-38H,8-15H2,1-5H3,(H,39,40,41)/b7-6+/t17-,18-,19+,20-,21-,22+,23+,24-,25+,26-,27-,28+,29-,30-,31-,32-/m0/s1

AuxInfo 1/1/N:28,29,27,25,26,1,2,4,3,6,5,7,8,9,10,32,30,15,14,12,16,17,18,31,11,19,20,13,21,22,23,24,37,38,39,40,41,42,33,34,35,36,44,43,45/E:(1,2)(39,40,41)/F:m/E:m/CRV:45.6/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;;;;;s3;s7;;s8;s4s7;s8s13;s9s12;s10;s18;s19;s20;s6s11s12;s5s13s14;s9s11s13;s22;s23;;;;s1s14s27;s2;s28s29s31;;;;s10s21;s16;s17;s18;s19;s20;s24;s15;s21s31;s33d34d35s43;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;s37;s38;s39;s40;s41;s42;/rC:3.2658,3.6734,0;2.4973,3.0337,0;6.5479,2.9425,0;9.1482,1.4347,0;5.6757,3.4559,0;8.2775,1.9377,0;10.0254,2.9326,0;4.8215,5.9826,0;8.3013,4.9509,0;-.8675,1.5027,0;7.4211,3.4447,0;9.1629,3.4418,0;6.5606,4.9645,0;4.8092,4.9698,0;10.0222,1.9321,0;5.7,6.4811,0;9.1678,4.4417,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;8.2896,2.9432,0;5.6822,4.466,0;7.4275,4.4548,0;8.292,3.9432,0;5.6858,5.466,0;3.8585,2.3894,0;.9663,4.6634,0;-.3178,4.0708,0;4.2042,3.3277,0;1.5589,3.3794,0;.6206,3.7251,0;13.7179,2.5678,0;12.9019,1.4127,0;12.5629,3.3838,0;0,2.0104,0;5.2065,7.3509,0;9.7774,6.0821,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;6.558,3.961,0;11.7468,2.2287,0;1.2132,2.441,0;12.7324,2.3982,0;3.1809,4.1662,0;2.5822,2.5409,0;6.8678,2.5582,0;6.2242,2.5615,0;9.468,1.0503,0;8.826,1.0524,0;5.5011,2.9873,0;5.1839,3.5462,0;8.1045,1.4686,0;7.7858,2.0285,0;10.2,3.4011,0;10.5173,2.8431,0;4.3282,5.901,0;4.6547,6.454,0;7.9828,5.3362,0;8.6256,5.3315,0;-1.3597,1.4149,0;-1.0404,1.9719,0;7.4207,2.9447,0;9.1592,2.9418,0;6.9169,5.3153,0;4.3175,5.0606,0;10.1907,1.4614,0;6.1349,6.7279,0;9.6597,4.352,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.792,3.9445,0;8.792,3.942,0;8.2933,4.4432,0;6.1858,5.4642,0;5.1858,5.4678,0;5.6876,5.966,0;4.3276,2.2165,0;3.3893,2.5622,0;3.6856,1.9202,0;1.4355,4.4906,0;.4971,4.8363,0;1.1392,5.1326,0;-.1449,4.54,0;-.4906,3.6016,0;-.7869,4.2437,0;4.6733,3.1549,0;1.7318,3.8485,0;.4477,3.2559,0;5.4597,7.782,0;10.2704,6.1656,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;6.1267,4.214,0;

Duplicates ChEBI188122_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188122_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188122_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188122_m1_s0.sdf

Formula	C₃₂H₅₃O₁₂S
MW	661.82
InChIKey	JJOMVGVJXRBILN-UOCHUEMHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	99
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.38
logP	2.6431
PSA	211.82
MR	165.174
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-613.04028
PM7_Total_Energy_ev	-8370.10239
PM7_Electronic_Energy_ev	-93417.33132
PM7_Dipole_Debye	34.268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.14
PM7_LUMO_Energy_ev	1.848
PM7_COSMO_Area_square_ang	588.08
PM7_COSMO_Volue_cubic_ang	794.98
PM7_Electron_Affinity_ev	-1.848
PM7_Ionization_Energy_ev	6.14
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-2.146
PM7_Electronigativity_ev	2.146
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	0.5765292939409113
OPENEYE_Name	[(3~{S},5~{R},6~{R},8~{S},9~{R},10~{S},13~{S},14~{S},15~{S},17~{R})-17-[(~{E},1~{S},4~{R})-1,5-dimethyl-4-[(2~{S},3~{S},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-hex-2-enyl]-6,8,15-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
SMILES	C(=CC(C(C)C)OC1C(C(C(CO1)O)O)O)C(C2CC(C3C2(CCC4C3(CC(C5C4(CCC(C5)OS(=O)(=O)[O-])C)O)O)C)O)C
Canonical_SMILES	CC([C@@H](O[C@@H]1OC[C@H]([C@@H]([C@@H]1O)O)O)/C=C/[C@@H]([C@H]1C[C@@H]([C@@H]2[C@@]1(C)CC[C@H]1[C@@]2(O)C[C@H]([C@H]2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O)O)O)C)C
InChI	1/C32H54O12S/c1-16(2)24(43-29-27(37)26(36)23(35)15-42-29)7-6-17(3)19-13-21(33)28-31(19,5)11-9-25-30(4)10-8-18(44-45(39,40)41)12-20(30)22(34)14-32(25,28)38/h6-7,16-29,33-38H,8-15H2,1-5H3,(H,39,40,41)/p-1/fC32H53O12S/q-1
InChI_3D	1S/C32H54O12S/c1-16(2)24(43-29-27(37)26(36)23(35)15-42-29)7-6-17(3)19-13-21(33)28-31(19,5)11-9-25-30(4)10-8-18(44-45(39,40)41)12-20(30)22(34)14-32(25,28)38/h6-7,16-29,33-38H,8-15H2,1-5H3,(H,39,40,41)/b7-6+/t17-,18-,19+,20-,21-,22+,23+,24-,25+,26-,27-,28+,29-,30-,31-,32-/m0/s1
AuxInfo	1/1/N:28,29,27,25,26,1,2,4,3,6,5,7,8,9,10,32,30,15,14,12,16,17,18,31,11,19,20,13,21,22,23,24,37,38,39,40,41,42,33,34,35,36,44,43,45/E:(1,2)(39,40,41)/F:m/E:m/CRV:45.6/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;;;;;s3;s7;;s8;s4s7;s8s13;s9s12;s10;s18;s19;s20;s6s11s12;s5s13s14;s9s11s13;s22;s23;;;;s1s14s27;s2;s28s29s31;;;;s10s21;s16;s17;s18;s19;s20;s24;s15;s21s31;s33d34d35s43;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;s37;s38;s39;s40;s41;s42;/rC:3.2658,3.6734,0;2.4973,3.0337,0;6.5479,2.9425,0;9.1482,1.4347,0;5.6757,3.4559,0;8.2775,1.9377,0;10.0254,2.9326,0;4.8215,5.9826,0;8.3013,4.9509,0;-.8675,1.5027,0;7.4211,3.4447,0;9.1629,3.4418,0;6.5606,4.9645,0;4.8092,4.9698,0;10.0222,1.9321,0;5.7,6.4811,0;9.1678,4.4417,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;8.2896,2.9432,0;5.6822,4.466,0;7.4275,4.4548,0;8.292,3.9432,0;5.6858,5.466,0;3.8585,2.3894,0;.9663,4.6634,0;-.3178,4.0708,0;4.2042,3.3277,0;1.5589,3.3794,0;.6206,3.7251,0;13.7179,2.5678,0;12.9019,1.4127,0;12.5629,3.3838,0;0,2.0104,0;5.2065,7.3509,0;9.7774,6.0821,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;6.558,3.961,0;11.7468,2.2287,0;1.2132,2.441,0;12.7324,2.3982,0;3.1809,4.1662,0;2.5822,2.5409,0;6.8678,2.5582,0;6.2242,2.5615,0;9.468,1.0503,0;8.826,1.0524,0;5.5011,2.9873,0;5.1839,3.5462,0;8.1045,1.4686,0;7.7858,2.0285,0;10.2,3.4011,0;10.5173,2.8431,0;4.3282,5.901,0;4.6547,6.454,0;7.9828,5.3362,0;8.6256,5.3315,0;-1.3597,1.4149,0;-1.0404,1.9719,0;7.4207,2.9447,0;9.1592,2.9418,0;6.9169,5.3153,0;4.3175,5.0606,0;10.1907,1.4614,0;6.1349,6.7279,0;9.6597,4.352,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.792,3.9445,0;8.792,3.942,0;8.2933,4.4432,0;6.1858,5.4642,0;5.1858,5.4678,0;5.6876,5.966,0;4.3276,2.2165,0;3.3893,2.5622,0;3.6856,1.9202,0;1.4355,4.4906,0;.4971,4.8363,0;1.1392,5.1326,0;-.1449,4.54,0;-.4906,3.6016,0;-.7869,4.2437,0;4.6733,3.1549,0;1.7318,3.8485,0;.4477,3.2559,0;5.4597,7.782,0;10.2704,6.1656,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;6.1267,4.214,0;
Duplicates	ChEBI188122_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188122_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188122_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188122_m1_s0.sdf