CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184771 (99467)

Formula C₁₈H₂₄O₈S₂

MW 432.5

InChIKey VPLAJGAMHNQZIY-YGZLFCMANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 5.0739

PSA 143.96

MR 101.684

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.3272

PM7_Total_Energy_ev -5251.55971

PM7_Electronic_Energy_ev -42037.31782

PM7_Dipole_Debye 5.59585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 387.47

PM7_COSMO_Volue_cubic_ang 463.76

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 8.912

PM7_Global_Hardness_ev 4.456

PM7_Global_Softness_ev 0.2244165170556553

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.114

PM7_Electrophilicity_ev 2.7449412028725315

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

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OS(=O)(=O)O)C)OS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)O)C

InChI 1/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/f/h19,22H

InChI_3D 1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1

AuxInfo 1/1/N:18,7,2,8,1,10,11,9,12,3,5,6,4,13,14,15,16,17,19,20,23,21,22,24,25,26,27,28/E:(19,20,21)(22,23,24)/F:18,7,2,8,1,10,11,9,12,3,5,6,4,13,14,15,16,17,23,19,20,24,21,22,25,26,27,28/E:(20,21)(23,24)/CRV:27.6,28.6/rA:52cCCCCCCCCCCCCCCCCCCOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;;s10;s9;s4s9;s8s13;s10s14;s11;s12s15s16;s17;;;;;;;s6;s16;d19d20s23s25;d21d22s24s26;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s23;s24;/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;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.5128,-1.8758,0;-2.5128,-1.8787,0;6.2255,5.7754,0;7.7552,4.4869,0;-1.5113,-2.8772,0;7.6346,5.896,0;-1.5143,-.8772,0;6.3461,4.3663,0;-1.5128,-1.8772,0;6.9904,5.1312,0;.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;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.078,-3.1266,0;7.4645,6.3662,0;

Duplicates ChEBI184771

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184771.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184771.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184771.sdf

Formula	C₁₈H₂₄O₈S₂
MW	432.5
InChIKey	VPLAJGAMHNQZIY-YGZLFCMANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	5.0739
PSA	143.96
MR	101.684
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.3272
PM7_Total_Energy_ev	-5251.55971
PM7_Electronic_Energy_ev	-42037.31782
PM7_Dipole_Debye	5.59585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	387.47
PM7_COSMO_Volue_cubic_ang	463.76
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	8.912
PM7_Global_Hardness_ev	4.456
PM7_Global_Softness_ev	0.2244165170556553
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.114
PM7_Electrophilicity_ev	2.7449412028725315
OPENEYE_Name	[(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OS(=O)(=O)O)C)OS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)O)C
InChI	1/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/f/h19,22H
InChI_3D	1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1
AuxInfo	1/1/N:18,7,2,8,1,10,11,9,12,3,5,6,4,13,14,15,16,17,19,20,23,21,22,24,25,26,27,28/E:(19,20,21)(22,23,24)/F:18,7,2,8,1,10,11,9,12,3,5,6,4,13,14,15,16,17,23,19,20,24,21,22,25,26,27,28/E:(20,21)(23,24)/CRV:27.6,28.6/rA:52cCCCCCCCCCCCCCCCCCCOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;;s10;s9;s4s9;s8s13;s10s14;s11;s12s15s16;s17;;;;;;;s6;s16;d19d20s23s25;d21d22s24s26;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s23;s24;/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;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.5128,-1.8758,0;-2.5128,-1.8787,0;6.2255,5.7754,0;7.7552,4.4869,0;-1.5113,-2.8772,0;7.6346,5.896,0;-1.5143,-.8772,0;6.3461,4.3663,0;-1.5128,-1.8772,0;6.9904,5.1312,0;.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;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.078,-3.1266,0;7.4645,6.3662,0;
Duplicates	ChEBI184771
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184771.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184771.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184771.sdf