CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50107_s0 (14315)

Formula C₂₇H₄₈O₉S

MW 548.73

InChIKey JKUSPYUETNXNRO-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 9

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 1.06

logP 3.2337

PSA 173.13

MR 140.357

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.33988

PM7_Total_Energy_ev -6800.7504

PM7_Electronic_Energy_ev -69996.15098

PM7_Dipole_Debye 6.92924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.879

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 518.3

PM7_COSMO_Volue_cubic_ang 666.08

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 9.879

PM7_Energy_Gap_ev 9.628

PM7_Global_Hardness_ev 4.814

PM7_Global_Softness_ev 0.2077274615704196

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -1.2035

PM7_Electrophilicity_ev 2.664543518903199

OPENEYE_Name [(2~{R},3~{R},6~{R})-3-hydroxy-2-(hydroxymethyl)-6-[(3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{R},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate

SMILES C1CC(C2(C1C3C(CC2O)C4(CCC(CC4CC3O)O)C)C)C(C)CCC(C(CO)COS(=O)(=O)O)O

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

InChI 1/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/f/h33H

InChI_3D 1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25+,26+,27-/m1/s1

AuxInfo 1/1/N:20,18,19,21,2,1,22,3,4,5,6,7,23,24,25,26,9,13,12,8,10,27,14,15,11,16,17,33,30,34,31,32,28,29,35,36,37/E:(33,34,35)/F:20,18,19,21,2,1,22,3,4,5,6,7,23,24,25,26,9,13,12,8,10,27,14,15,11,16,17,33,30,34,31,32,35,28,29,36,37/E:(34,35)/CRV:37.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1;s5s6;s7;s8s10;s2;s3s5;s6s11;s7;s4s9s10;s8s12s15;s16;s17;;;s21;;;s12s20s21;s23s24;s22s26;;;s13;s14;s15;s23;s27;;s24;d28d29s35s36;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;s32;s33;s34;s35;/rC:6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.8555,5.0105,0;5.6201,5.655,0;6.5048,7.7085,0;7.9139,7.5884,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;8.7987,9.642,0;10.0876,8.1128,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;5.8603,8.4732,0;7.0292,5.5348,0;10.2078,9.5219,0;8.6785,8.2329,0;9.4432,8.8774,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;4.5332,5.3928,0;5.1777,4.6282,0;5.9423,5.2726,0;5.2978,6.0373,0;6.1225,7.3863,0;6.8871,8.0308,0;7.5917,7.9707,0;8.2362,7.2061,0;3.7085,4.0437,0;7.4716,6.5616,0;6.0625,6.6817,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;5.3681,8.3852,0;6.8592,5.0646,0;10.1199,10.0141,0;

Duplicates ChEBI50107_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50107_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50107_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50107_s0.sdf

Formula	C₂₇H₄₈O₉S
MW	548.73
InChIKey	JKUSPYUETNXNRO-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	9
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	1.06
logP	3.2337
PSA	173.13
MR	140.357
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.33988
PM7_Total_Energy_ev	-6800.7504
PM7_Electronic_Energy_ev	-69996.15098
PM7_Dipole_Debye	6.92924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.879
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	518.3
PM7_COSMO_Volue_cubic_ang	666.08
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	9.879
PM7_Energy_Gap_ev	9.628
PM7_Global_Hardness_ev	4.814
PM7_Global_Softness_ev	0.2077274615704196
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-1.2035
PM7_Electrophilicity_ev	2.664543518903199
OPENEYE_Name	[(2~{R},3~{R},6~{R})-3-hydroxy-2-(hydroxymethyl)-6-[(3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{R},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
SMILES	C1CC(C2(C1C3C(CC2O)C4(CCC(CC4CC3O)O)C)C)C(C)CCC(C(CO)COS(=O)(=O)O)O
Canonical_SMILES	OC[C@@H]([C@@H](CC[C@H]([C@H]1CC[C@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C)O)COS(=O)(=O)O
InChI	1/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/f/h33H
InChI_3D	1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25+,26+,27-/m1/s1
AuxInfo	1/1/N:20,18,19,21,2,1,22,3,4,5,6,7,23,24,25,26,9,13,12,8,10,27,14,15,11,16,17,33,30,34,31,32,28,29,35,36,37/E:(33,34,35)/F:20,18,19,21,2,1,22,3,4,5,6,7,23,24,25,26,9,13,12,8,10,27,14,15,11,16,17,33,30,34,31,32,35,28,29,36,37/E:(34,35)/CRV:37.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1;s5s6;s7;s8s10;s2;s3s5;s6s11;s7;s4s9s10;s8s12s15;s16;s17;;;s21;;;s12s20s21;s23s24;s22s26;;;s13;s14;s15;s23;s27;;s24;d28d29s35s36;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;s32;s33;s34;s35;/rC:6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.8555,5.0105,0;5.6201,5.655,0;6.5048,7.7085,0;7.9139,7.5884,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;8.7987,9.642,0;10.0876,8.1128,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;5.8603,8.4732,0;7.0292,5.5348,0;10.2078,9.5219,0;8.6785,8.2329,0;9.4432,8.8774,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;4.5332,5.3928,0;5.1777,4.6282,0;5.9423,5.2726,0;5.2978,6.0373,0;6.1225,7.3863,0;6.8871,8.0308,0;7.5917,7.9707,0;8.2362,7.2061,0;3.7085,4.0437,0;7.4716,6.5616,0;6.0625,6.6817,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;5.3681,8.3852,0;6.8592,5.0646,0;10.1199,10.0141,0;
Duplicates	ChEBI50107_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50107_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50107_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50107_s0.sdf