CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195625 (108645)

Formula C₂₆H₄₃NO₉S₂

MW 577.75

InChIKey UCVGCHGIKFWAGH-FJOHFMNFNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 83

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 10

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.43

logP 5.7769

PSA 184.06

MR 144.44

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -508.77585

PM7_Total_Energy_ev -6977.26258

PM7_Electronic_Energy_ev -67920.37139

PM7_Dipole_Debye 23.76834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.979

PM7_LUMO_Energy_ev 5.015

PM7_COSMO_Area_square_ang 533.99

PM7_COSMO_Volue_cubic_ang 676.71

PM7_Electron_Affinity_ev -5.015

PM7_Ionization_Energy_ev 4.979

PM7_Energy_Gap_ev 9.994

PM7_Global_Hardness_ev 4.997

PM7_Global_Softness_ev 0.20012007204322593

PM7_Chemical_Potential_ev 0.018

PM7_Electronigativity_ev -0.018

PM7_Back_Donation_Energy_ev -1.24925

PM7_Electrophilicity_ev 0.0000324194516710026

OPENEYE_Name 2-[[(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]pentanoyl]amino]ethanesulfonate

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

Canonical_SMILES O=C(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)NCCS(=O)(=O)O

InChI 1/C26H45NO9S2/c1-16(4-9-24(29)27-12-13-37(30,31)32)20-7-8-21-19-6-5-17-14-18(36-38(33,34)35)10-11-25(17,2)22(19)15-23(28)26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/p-2/fC26H43NO9S2/h27H/q-2

InChI_3D 1S/C26H45NO9S2/c1-16(4-9-24(29)27-12-13-37(30,31)32)20-7-8-21-19-6-5-17-14-18(36-38(33,34)35)10-11-25(17,2)22(19)15-23(28)26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1

AuxInfo 1/1/N:21,19,20,23,2,3,5,4,22,6,7,24,25,8,9,26,10,15,11,14,12,13,16,1,17,18,27,35,30,28,31,32,29,33,34,36,37,38/E:(30,31,32)(33,34,35)/F:m/E:m/CRV:37.6,38.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-O-OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;s17;s18;;s1;s22;;s24;s14s21s23;s1s24;;;d1;;;;;s16;s15;s25s28d31d32;s29d33d34s36;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;s24;s25;s25;s26;s27;s35;/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;6.9735,7.9283,0;7.7381,8.5728,0;4.0908,4.366,0;6.2089,7.2839,0;9.2673,9.8618,0;-1.2757,-3.5263,0;7.3251,5.9595,0;7.8582,9.9819,0;9.1472,8.4527,0;-1.8759,-2.2458,0;.0048,-2.9262,0;2.3515,4.366,0;-.5953,-1.6456,0;8.5027,9.2173,0;-.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;7.2957,7.546,0;6.6512,8.3107,0;7.4158,8.9551,0;8.0603,8.1905,0;3.7085,4.0437,0;5.7386,7.4538,0;1.859,4.28,0;

Duplicates ChEBI195625

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195625.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195625.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195625.sdf

Formula	C₂₆H₄₃NO₉S₂
MW	577.75
InChIKey	UCVGCHGIKFWAGH-FJOHFMNFNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	83
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	10
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.43
logP	5.7769
PSA	184.06
MR	144.44
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-508.77585
PM7_Total_Energy_ev	-6977.26258
PM7_Electronic_Energy_ev	-67920.37139
PM7_Dipole_Debye	23.76834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.979
PM7_LUMO_Energy_ev	5.015
PM7_COSMO_Area_square_ang	533.99
PM7_COSMO_Volue_cubic_ang	676.71
PM7_Electron_Affinity_ev	-5.015
PM7_Ionization_Energy_ev	4.979
PM7_Energy_Gap_ev	9.994
PM7_Global_Hardness_ev	4.997
PM7_Global_Softness_ev	0.20012007204322593
PM7_Chemical_Potential_ev	0.018
PM7_Electronigativity_ev	-0.018
PM7_Back_Donation_Energy_ev	-1.24925
PM7_Electrophilicity_ev	0.0000324194516710026
OPENEYE_Name	2-[[(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]pentanoyl]amino]ethanesulfonate
SMILES	C(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OS(=O)(=O)[O-])C)O)C)C)NCCS(=O)(=O)[O-]
Canonical_SMILES	O=C(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)NCCS(=O)(=O)O
InChI	1/C26H45NO9S2/c1-16(4-9-24(29)27-12-13-37(30,31)32)20-7-8-21-19-6-5-17-14-18(36-38(33,34)35)10-11-25(17,2)22(19)15-23(28)26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/p-2/fC26H43NO9S2/h27H/q-2
InChI_3D	1S/C26H45NO9S2/c1-16(4-9-24(29)27-12-13-37(30,31)32)20-7-8-21-19-6-5-17-14-18(36-38(33,34)35)10-11-25(17,2)22(19)15-23(28)26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
AuxInfo	1/1/N:21,19,20,23,2,3,5,4,22,6,7,24,25,8,9,26,10,15,11,14,12,13,16,1,17,18,27,35,30,28,31,32,29,33,34,36,37,38/E:(30,31,32)(33,34,35)/F:m/E:m/CRV:37.6,38.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-O-OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;s17;s18;;s1;s22;;s24;s14s21s23;s1s24;;;d1;;;;;s16;s15;s25s28d31d32;s29d33d34s36;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;s24;s25;s25;s26;s27;s35;/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;6.9735,7.9283,0;7.7381,8.5728,0;4.0908,4.366,0;6.2089,7.2839,0;9.2673,9.8618,0;-1.2757,-3.5263,0;7.3251,5.9595,0;7.8582,9.9819,0;9.1472,8.4527,0;-1.8759,-2.2458,0;.0048,-2.9262,0;2.3515,4.366,0;-.5953,-1.6456,0;8.5027,9.2173,0;-.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;7.2957,7.546,0;6.6512,8.3107,0;7.4158,8.9551,0;8.0603,8.1905,0;3.7085,4.0437,0;5.7386,7.4538,0;1.859,4.28,0;
Duplicates	ChEBI195625
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195625.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195625.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195625.sdf