CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189467 (103667)

Formula C₁₈H₂₄O₆S

MW 368.44

InChIKey HTAOZBHEZQGPLH-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 3.4879

PSA 112.44

MR 92.6476

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.95878

PM7_Total_Energy_ev -4484.41897

PM7_Electronic_Energy_ev -36075.31176

PM7_Dipole_Debye 3.30104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 343.07

PM7_COSMO_Volue_cubic_ang 415.12

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.687

PM7_Electronigativity_ev 4.687

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.5556036528617962

OPENEYE_Name [(8~{R},9~{S},13~{S},14~{S},16~{R},17~{R})-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4OS(=O)(=O)O)O)C)O

Canonical_SMILES O[C@@H]1C[C@@H]2[C@]([C@H]1OS(=O)(=O)O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O

InChI 1/C18H24O6S/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24-25(21,22)23/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24-25(21,22)23/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1

AuxInfo 1/1/N:18,7,2,8,1,9,10,3,11,5,6,4,12,13,14,15,16,17,21,22,19,20,23,24,25/E:(21,22,23)/F:18,7,2,8,1,9,10,3,11,5,6,4,12,13,14,15,16,17,21,22,23,19,20,24,25/E:(22,23)/CRV:25.6/rA:49cCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;s9;;s4s9;s8s12;s11s13;s11;s15;s10s14s16;s17;;;s6;s15;;s16;d19d20s23s24;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s21;s22;s23;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;2.6817,4.4861,0;4.211,5.7751,0;-.8653,-.5013,0;6.6986,4.158,0;2.8019,5.8952,0;4.0908,4.366,0;3.4464,5.1306,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.585,2.428,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8646,-1.0013,0;7.1914,4.2426,0;2.3097,5.8073,0;

Duplicates ChEBI189467

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189467.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189467.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189467.sdf

Formula	C₁₈H₂₄O₆S
MW	368.44
InChIKey	HTAOZBHEZQGPLH-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	3.4879
PSA	112.44
MR	92.6476
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.95878
PM7_Total_Energy_ev	-4484.41897
PM7_Electronic_Energy_ev	-36075.31176
PM7_Dipole_Debye	3.30104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	343.07
PM7_COSMO_Volue_cubic_ang	415.12
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.687
PM7_Electronigativity_ev	4.687
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.5556036528617962
OPENEYE_Name	[(8~{R},9~{S},13~{S},14~{S},16~{R},17~{R})-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4OS(=O)(=O)O)O)C)O
Canonical_SMILES	O[C@@H]1C[C@@H]2[C@]([C@H]1OS(=O)(=O)O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
InChI	1/C18H24O6S/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24-25(21,22)23/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24-25(21,22)23/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1
AuxInfo	1/1/N:18,7,2,8,1,9,10,3,11,5,6,4,12,13,14,15,16,17,21,22,19,20,23,24,25/E:(21,22,23)/F:18,7,2,8,1,9,10,3,11,5,6,4,12,13,14,15,16,17,21,22,23,19,20,24,25/E:(22,23)/CRV:25.6/rA:49cCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;s9;;s4s9;s8s12;s11s13;s11;s15;s10s14s16;s17;;;s6;s15;;s16;d19d20s23s24;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s21;s22;s23;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;2.6817,4.4861,0;4.211,5.7751,0;-.8653,-.5013,0;6.6986,4.158,0;2.8019,5.8952,0;4.0908,4.366,0;3.4464,5.1306,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.585,2.428,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8646,-1.0013,0;7.1914,4.2426,0;2.3097,5.8073,0;
Duplicates	ChEBI189467
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189467.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189467.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189467.sdf