CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195622 (108642)

Formula C₂₄H₃₈O₇S

MW 470.62

InChIKey ARGCPGOJOKCMSW-DWPOHVLRNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 5.3858

PSA 129.51

MR 123.06

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.2038

PM7_Total_Energy_ev -5709.48474

PM7_Electronic_Energy_ev -54704.31799

PM7_Dipole_Debye 23.38633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.191

PM7_LUMO_Energy_ev 6.613

PM7_COSMO_Area_square_ang 440.18

PM7_COSMO_Volue_cubic_ang 571.91

PM7_Electron_Affinity_ev -6.613

PM7_Ionization_Energy_ev 3.191

PM7_Energy_Gap_ev 9.804

PM7_Global_Hardness_ev 4.902

PM7_Global_Softness_ev 0.2039983680130559

PM7_Chemical_Potential_ev 1.711

PM7_Electronigativity_ev -1.711

PM7_Back_Donation_Energy_ev -1.2255

PM7_Electrophilicity_ev 0.2986047531619747

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

SMILES C(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OS(=O)(=O)[O-])C)O)C)C)[O-]

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

InChI 1/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/p-2/fC24H38O7S/q-2

InChI_3D 1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,2,3,5,4,22,6,7,8,9,24,10,15,11,14,12,13,16,1,17,18,30,25,27,26,28,29,31,32/E:(26,27)(28,29,30)/F:m/E:m/CRV:32.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;s17;s18;;s1;s22;s14s21s23;s1;;d1;;;s16;s15;s26d28d29s31;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s30;/rC:6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;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;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;-1.2757,-3.5263,0;7.3251,5.9595,0;-1.8759,-2.2458,0;.0048,-2.9262,0;2.3515,4.366,0;-.5953,-1.6456,0;-.9355,-2.586,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;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;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;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;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;1.859,4.28,0;

Duplicates ChEBI195622

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195622.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195622.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195622.sdf

Formula	C₂₄H₃₈O₇S
MW	470.62
InChIKey	ARGCPGOJOKCMSW-DWPOHVLRNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	5.3858
PSA	129.51
MR	123.06
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.2038
PM7_Total_Energy_ev	-5709.48474
PM7_Electronic_Energy_ev	-54704.31799
PM7_Dipole_Debye	23.38633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.191
PM7_LUMO_Energy_ev	6.613
PM7_COSMO_Area_square_ang	440.18
PM7_COSMO_Volue_cubic_ang	571.91
PM7_Electron_Affinity_ev	-6.613
PM7_Ionization_Energy_ev	3.191
PM7_Energy_Gap_ev	9.804
PM7_Global_Hardness_ev	4.902
PM7_Global_Softness_ev	0.2039983680130559
PM7_Chemical_Potential_ev	1.711
PM7_Electronigativity_ev	-1.711
PM7_Back_Donation_Energy_ev	-1.2255
PM7_Electrophilicity_ev	0.2986047531619747
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-12-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES	C(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OS(=O)(=O)[O-])C)O)C)C)[O-]
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)O)C
InChI	1/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/p-2/fC24H38O7S/q-2
InChI_3D	1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,2,3,5,4,22,6,7,8,9,24,10,15,11,14,12,13,16,1,17,18,30,25,27,26,28,29,31,32/E:(26,27)(28,29,30)/F:m/E:m/CRV:32.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;s17;s18;;s1;s22;s14s21s23;s1;;d1;;;s16;s15;s26d28d29s31;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s30;/rC:6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;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;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;-1.2757,-3.5263,0;7.3251,5.9595,0;-1.8759,-2.2458,0;.0048,-2.9262,0;2.3515,4.366,0;-.5953,-1.6456,0;-.9355,-2.586,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;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;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;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;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;1.859,4.28,0;
Duplicates	ChEBI195622
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195622.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195622.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195622.sdf