CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195614 (108636)

Formula C₂₄H₃₆O₆S

MW 452.6

InChIKey YZVVZYNJACRDSJ-NZXFPOMNNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 6.3351

PSA 109.28

MR 121.425

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.94906

PM7_Total_Energy_ev -5386.94901

PM7_Electronic_Energy_ev -49469.84516

PM7_Dipole_Debye 15.01077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.348

PM7_LUMO_Energy_ev 5.075

PM7_COSMO_Area_square_ang 435.72

PM7_COSMO_Volue_cubic_ang 551.48

PM7_Electron_Affinity_ev -5.075

PM7_Ionization_Energy_ev 3.348

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev 0.8635

PM7_Electronigativity_ev -0.8635

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 0.08852335866080968

OPENEYE_Name (4~{R})-4-[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(=O)[O-])C)C)OS(=O)(=O)[O-]

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

InChI 1/C24H38O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21H,4,6-14H2,1-3H3,(H,25,26)(H,27,28,29)/p-2/fC24H36O6S/q-2

InChI_3D 1S/C24H38O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21H,4,6-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,1,4,8,6,22,9,7,10,11,5,24,2,16,12,15,14,13,3,17,18,25,27,26,28,29,30,31/E:(25,26)(27,28,29)/F:m/E:m/CRV:31.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s6;;s9;s7;s4;s7s12;s6s12;s8;s5s9;s2s10s13;s11s14s15;s17;s18;;s3;s22;s15s21s23;s3;;d3;;;s16;s26d28d29s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:2.6037,-.4989,0;1.7371,0,0;2.1574,6.6598,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;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;4.0908,4.366,0;1.173,6.484,0;-1.2757,-3.5263,0;2.4973,7.6003,0;-1.8759,-2.2458,0;.0048,-2.9262,0;-.5953,-1.6456,0;-.9355,-2.586,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;

Duplicates ChEBI195614

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195614.sdf

Formula	C₂₄H₃₆O₆S
MW	452.6
InChIKey	YZVVZYNJACRDSJ-NZXFPOMNNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	6.3351
PSA	109.28
MR	121.425
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.94906
PM7_Total_Energy_ev	-5386.94901
PM7_Electronic_Energy_ev	-49469.84516
PM7_Dipole_Debye	15.01077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.348
PM7_LUMO_Energy_ev	5.075
PM7_COSMO_Area_square_ang	435.72
PM7_COSMO_Volue_cubic_ang	551.48
PM7_Electron_Affinity_ev	-5.075
PM7_Ionization_Energy_ev	3.348
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	0.8635
PM7_Electronigativity_ev	-0.8635
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	0.08852335866080968
OPENEYE_Name	(4~{R})-4-[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(=O)[O-])C)C)OS(=O)(=O)[O-]
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O)C
InChI	1/C24H38O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21H,4,6-14H2,1-3H3,(H,25,26)(H,27,28,29)/p-2/fC24H36O6S/q-2
InChI_3D	1S/C24H38O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21H,4,6-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,1,4,8,6,22,9,7,10,11,5,24,2,16,12,15,14,13,3,17,18,25,27,26,28,29,30,31/E:(25,26)(27,28,29)/F:m/E:m/CRV:31.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s6;;s9;s7;s4;s7s12;s6s12;s8;s5s9;s2s10s13;s11s14s15;s17;s18;;s3;s22;s15s21s23;s3;;d3;;;s16;s26d28d29s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:2.6037,-.4989,0;1.7371,0,0;2.1574,6.6598,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;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;4.0908,4.366,0;1.173,6.484,0;-1.2757,-3.5263,0;2.4973,7.6003,0;-1.8759,-2.2458,0;.0048,-2.9262,0;-.5953,-1.6456,0;-.9355,-2.586,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;
Duplicates	ChEBI195614
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195614.sdf