CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50109 (14317)

Formula C₂₄H₄₂O₇S

MW 474.65

InChIKey BKZKSSHAWFCVDU-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 11

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 4.2643

PSA 132.67

MR 123.612

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.00394

PM7_Total_Energy_ev -5760.62852

PM7_Electronic_Energy_ev -56047.93905

PM7_Dipole_Debye 8.23415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.968

PM7_LUMO_Energy_ev -0.014

PM7_COSMO_Area_square_ang 451.88

PM7_COSMO_Volue_cubic_ang 579.26

PM7_Electron_Affinity_ev 0.014

PM7_Ionization_Energy_ev 9.968

PM7_Energy_Gap_ev 9.954

PM7_Global_Hardness_ev 4.977

PM7_Global_Softness_ev 0.20092425155716295

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -1.24425

PM7_Electrophilicity_ev 2.5025196905766527

OPENEYE_Name [(4~{R})-4-[(3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},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]pentyl] hydrogen sulfate

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

Canonical_SMILES O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCCOS(=O)(=O)O)C)C)O)C

InChI 1/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/f/h28H

InChI_3D 1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1

AuxInfo 1/1/N:20,18,19,21,22,2,1,3,4,23,5,6,7,24,9,13,12,8,10,14,15,11,16,17,27,28,29,25,26,30,31,32/E:(28,29,30)/F:20,18,19,21,22,2,1,3,4,23,5,6,7,24,9,13,12,8,10,14,15,11,16,17,27,28,29,30,25,26,31,32/E:(29,30)/CRV:32.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1;s5s6;s7;s8s10;s2;s3s5;s6s11;s7;s4s9s10;s8s12s15;s16;s17;;;s21;s21;s12s20s22;;;s13;s14;s15;;s23;d25d26s30s31;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;s27;s28;s29;s30;/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;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;.1038,7.5446,0;1.633,8.8335,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;.2239,8.9537,0;1.5129,7.4244,0;.8684,8.1891,0;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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;-.2683,8.8658,0;

Duplicates ChEBI50109

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50109.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50109.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50109.sdf

Formula	C₂₄H₄₂O₇S
MW	474.65
InChIKey	BKZKSSHAWFCVDU-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	11
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	4.2643
PSA	132.67
MR	123.612
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.00394
PM7_Total_Energy_ev	-5760.62852
PM7_Electronic_Energy_ev	-56047.93905
PM7_Dipole_Debye	8.23415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.968
PM7_LUMO_Energy_ev	-0.014
PM7_COSMO_Area_square_ang	451.88
PM7_COSMO_Volue_cubic_ang	579.26
PM7_Electron_Affinity_ev	0.014
PM7_Ionization_Energy_ev	9.968
PM7_Energy_Gap_ev	9.954
PM7_Global_Hardness_ev	4.977
PM7_Global_Softness_ev	0.20092425155716295
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-1.24425
PM7_Electrophilicity_ev	2.5025196905766527
OPENEYE_Name	[(4~{R})-4-[(3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},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]pentyl] hydrogen sulfate
SMILES	C1CC(C2(C1C3C(CC2O)C4(CCC(CC4CC3O)O)C)C)C(C)CCCOS(=O)(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCCOS(=O)(=O)O)C)C)O)C
InChI	1/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/f/h28H
InChI_3D	1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
AuxInfo	1/1/N:20,18,19,21,22,2,1,3,4,23,5,6,7,24,9,13,12,8,10,14,15,11,16,17,27,28,29,25,26,30,31,32/E:(28,29,30)/F:20,18,19,21,22,2,1,3,4,23,5,6,7,24,9,13,12,8,10,14,15,11,16,17,27,28,29,30,25,26,31,32/E:(29,30)/CRV:32.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1;s5s6;s7;s8s10;s2;s3s5;s6s11;s7;s4s9s10;s8s12s15;s16;s17;;;s21;s21;s12s20s22;;;s13;s14;s15;;s23;d25d26s30s31;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;s27;s28;s29;s30;/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;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;.1038,7.5446,0;1.633,8.8335,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;.2239,8.9537,0;1.5129,7.4244,0;.8684,8.1891,0;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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;-.2683,8.8658,0;
Duplicates	ChEBI50109
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50109.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50109.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50109.sdf