CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191407 (105222)

Formula C₂₆H₄₄NO₆S

MW 498.7

InChIKey HMXPOCDLAFAFNT-ITFOCABHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 79

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 4.869

PSA 132.31

MR 133.981

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.86292

PM7_Total_Energy_ev -5926.84942

PM7_Electronic_Energy_ev -57171.19915

PM7_Dipole_Debye 46.41534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.804

PM7_LUMO_Energy_ev 3.703

PM7_COSMO_Area_square_ang 492.43

PM7_COSMO_Volue_cubic_ang 620.23

PM7_Electron_Affinity_ev -3.703

PM7_Ionization_Energy_ev 5.804

PM7_Energy_Gap_ev 9.507

PM7_Global_Hardness_ev 4.7535

PM7_Global_Softness_ev 0.2103713053539497

PM7_Chemical_Potential_ev -1.0505

PM7_Electronigativity_ev 1.0505

PM7_Back_Donation_Energy_ev -1.188375

PM7_Electrophilicity_ev 0.11607765330808878

OPENEYE_Name 2-[[(4~{R})-4-[(3~{R},5~{R},6~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,6-dihydroxy-10,13-dimethyl-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(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)C)NCCS(=O)(=O)[O-]

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)C

InChI 1/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/fC26H44NO6S/h27H/q-1

InChI_3D 1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1

AuxInfo 1/1/N:21,20,19,23,4,2,22,5,3,7,6,24,25,9,8,26,15,12,14,10,11,13,16,1,18,17,27,32,33,29,28,30,31,34/E:(31,32,33)/F:m/E:m/CRV:34.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s10s11;s9;s4;s5s9;s8s13;s7s11s13;s6s10s14;s17;s18;;s1;s22;;s24;s14s21s23;s1s24;;d1;;;s15;s16;s25s28d30d31;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;s32;s33;/rC:2.1574,6.6598,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;1.7371,0,0;5.2187,3.0279,0;;2.6037,-.4989,0;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;.5285,7.2486,0;-.116,8.0132,0;4.0908,4.366,0;1.173,6.484,0;-1.405,9.5425,0;2.4973,7.6003,0;-1.5251,8.1334,0;.0041,9.4223,0;-.5953,-1.6456,0;3.7278,-1.8401,0;-.7605,8.7778,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;2.1698,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;.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;.9108,7.5708,0;.1462,6.9264,0;-.4983,7.691,0;.2663,8.3355,0;3.7085,4.0437,0;1.003,6.0138,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;

Duplicates ChEBI191407

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191407.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191407.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191407.sdf

Formula	C₂₆H₄₄NO₆S
MW	498.7
InChIKey	HMXPOCDLAFAFNT-ITFOCABHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	79
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	4.869
PSA	132.31
MR	133.981
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.86292
PM7_Total_Energy_ev	-5926.84942
PM7_Electronic_Energy_ev	-57171.19915
PM7_Dipole_Debye	46.41534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.804
PM7_LUMO_Energy_ev	3.703
PM7_COSMO_Area_square_ang	492.43
PM7_COSMO_Volue_cubic_ang	620.23
PM7_Electron_Affinity_ev	-3.703
PM7_Ionization_Energy_ev	5.804
PM7_Energy_Gap_ev	9.507
PM7_Global_Hardness_ev	4.7535
PM7_Global_Softness_ev	0.2103713053539497
PM7_Chemical_Potential_ev	-1.0505
PM7_Electronigativity_ev	1.0505
PM7_Back_Donation_Energy_ev	-1.188375
PM7_Electrophilicity_ev	0.11607765330808878
OPENEYE_Name	2-[[(4~{R})-4-[(3~{R},5~{R},6~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,6-dihydroxy-10,13-dimethyl-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(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)C)NCCS(=O)(=O)[O-]
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)C
InChI	1/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/fC26H44NO6S/h27H/q-1
InChI_3D	1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1
AuxInfo	1/1/N:21,20,19,23,4,2,22,5,3,7,6,24,25,9,8,26,15,12,14,10,11,13,16,1,18,17,27,32,33,29,28,30,31,34/E:(31,32,33)/F:m/E:m/CRV:34.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s10s11;s9;s4;s5s9;s8s13;s7s11s13;s6s10s14;s17;s18;;s1;s22;;s24;s14s21s23;s1s24;;d1;;;s15;s16;s25s28d30d31;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;s32;s33;/rC:2.1574,6.6598,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;1.7371,0,0;5.2187,3.0279,0;;2.6037,-.4989,0;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;.5285,7.2486,0;-.116,8.0132,0;4.0908,4.366,0;1.173,6.484,0;-1.405,9.5425,0;2.4973,7.6003,0;-1.5251,8.1334,0;.0041,9.4223,0;-.5953,-1.6456,0;3.7278,-1.8401,0;-.7605,8.7778,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;2.1698,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;.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;.9108,7.5708,0;.1462,6.9264,0;-.4983,7.691,0;.2663,8.3355,0;3.7085,4.0437,0;1.003,6.0138,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;
Duplicates	ChEBI191407
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191407.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191407.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191407.sdf