CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36257 (11776)

Formula C₂₆H₄₄NO₇S

MW 514.7

InChIKey WBWWGRHZICKQGZ-PCWFTVLKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 80

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.87

logP 3.8398

PSA 152.54

MR 135.143

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.05402

PM7_Total_Energy_ev -6221.88214

PM7_Electronic_Energy_ev -61150.86889

PM7_Dipole_Debye 49.66203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.764

PM7_LUMO_Energy_ev 3.874

PM7_COSMO_Area_square_ang 494.39

PM7_COSMO_Volue_cubic_ang 630.23

PM7_Electron_Affinity_ev -3.874

PM7_Ionization_Energy_ev 5.764

PM7_Energy_Gap_ev 9.638

PM7_Global_Hardness_ev 4.819

PM7_Global_Softness_ev 0.20751193193608633

PM7_Chemical_Potential_ev -0.945

PM7_Electronigativity_ev 0.945

PM7_Back_Donation_Energy_ev -1.20475

PM7_Electrophilicity_ev 0.09265667150861175

OPENEYE_Name 2-[[(4~{R})-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,7,12-trihydroxy-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(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NCCS(=O)(=O)[O-]

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

InChI 1/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/fC26H44NO7S/h27H/q-1

InChI_3D 1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

AuxInfo 1/1/N:21,19,20,23,3,2,22,4,5,24,25,6,7,8,26,10,14,13,9,11,15,16,1,12,17,18,27,32,33,34,29,28,30,31,35/E:(32,33,34)/F:m/E:m/CRV:35.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;s1;s22;;s24;s13s21s23;s1s24;;d1;;;s14;s15;s16;s25s28d30d31;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;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;s34;/rC:2.1574,6.6598,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;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;-1.405,9.5424,0;2.4973,7.6003,0;-1.5251,8.1333,0;.0041,9.4223,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;-.7605,8.7778,0;6.5915,1.5055,0;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;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;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;5.1777,4.6282,0;4.5332,5.3928,0;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;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI36257;ChEBI36276_m1;ChEBI146213;ChEBI181226_m1;ChEBI191406

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36257.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36257.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36257.sdf

Formula	C₂₆H₄₄NO₇S
MW	514.7
InChIKey	WBWWGRHZICKQGZ-PCWFTVLKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	80
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.87
logP	3.8398
PSA	152.54
MR	135.143
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.05402
PM7_Total_Energy_ev	-6221.88214
PM7_Electronic_Energy_ev	-61150.86889
PM7_Dipole_Debye	49.66203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.764
PM7_LUMO_Energy_ev	3.874
PM7_COSMO_Area_square_ang	494.39
PM7_COSMO_Volue_cubic_ang	630.23
PM7_Electron_Affinity_ev	-3.874
PM7_Ionization_Energy_ev	5.764
PM7_Energy_Gap_ev	9.638
PM7_Global_Hardness_ev	4.819
PM7_Global_Softness_ev	0.20751193193608633
PM7_Chemical_Potential_ev	-0.945
PM7_Electronigativity_ev	0.945
PM7_Back_Donation_Energy_ev	-1.20475
PM7_Electrophilicity_ev	0.09265667150861175
OPENEYE_Name	2-[[(4~{R})-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,7,12-trihydroxy-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(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NCCS(=O)(=O)[O-]
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)O)C
InChI	1/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/fC26H44NO7S/h27H/q-1
InChI_3D	1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
AuxInfo	1/1/N:21,19,20,23,3,2,22,4,5,24,25,6,7,8,26,10,14,13,9,11,15,16,1,12,17,18,27,32,33,34,29,28,30,31,35/E:(32,33,34)/F:m/E:m/CRV:35.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;s1;s22;;s24;s13s21s23;s1s24;;d1;;;s14;s15;s16;s25s28d30d31;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;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;s34;/rC:2.1574,6.6598,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;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;-1.405,9.5424,0;2.4973,7.6003,0;-1.5251,8.1333,0;.0041,9.4223,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;-.7605,8.7778,0;6.5915,1.5055,0;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;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;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;5.1777,4.6282,0;4.5332,5.3928,0;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;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI36257;ChEBI36276_m1;ChEBI146213;ChEBI181226_m1;ChEBI191406
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36257.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36257.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36257.sdf