CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36261 (11778)

Formula C₂₆H₄₄NO₆S

MW 498.7

InChIKey AWDRATDZQPNJFN-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 -363.0761

PM7_Total_Energy_ev -5926.756

PM7_Electronic_Energy_ev -57684.96185

PM7_Dipole_Debye 48.2133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.772

PM7_LUMO_Energy_ev 3.821

PM7_COSMO_Area_square_ang 488.49

PM7_COSMO_Volue_cubic_ang 620.36

PM7_Electron_Affinity_ev -3.821

PM7_Ionization_Energy_ev 5.772

PM7_Energy_Gap_ev 9.593

PM7_Global_Hardness_ev 4.7965

PM7_Global_Softness_ev 0.20848535390388825

PM7_Chemical_Potential_ev -0.9755

PM7_Electronigativity_ev 0.9755

PM7_Back_Donation_Energy_ev -1.199125

PM7_Electrophilicity_ev 0.09919735744813926

OPENEYE_Name 2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-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(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)NCCS(=O)(=O)[O-]

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

InChI 1/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/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(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/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:21,19,20,23,2,3,5,4,22,6,7,24,25,8,9,26,10,15,11,14,12,13,16,1,17,18,27,32,33,29,28,30,31,34/E:(31,32,33)/F:m/E:m/CRV:34.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;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: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;7.3251,5.9595,0;7.8582,9.9819,0;9.1472,8.4527,0;-.5953,-1.6456,0;2.3515,4.366,0;8.5027,9.2173,0;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;-1.0876,-1.7334,0;1.859,4.28,0;

Duplicates ChEBI36261

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36261.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36261.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36261.sdf

Formula	C₂₆H₄₄NO₆S
MW	498.7
InChIKey	AWDRATDZQPNJFN-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	-363.0761
PM7_Total_Energy_ev	-5926.756
PM7_Electronic_Energy_ev	-57684.96185
PM7_Dipole_Debye	48.2133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.772
PM7_LUMO_Energy_ev	3.821
PM7_COSMO_Area_square_ang	488.49
PM7_COSMO_Volue_cubic_ang	620.36
PM7_Electron_Affinity_ev	-3.821
PM7_Ionization_Energy_ev	5.772
PM7_Energy_Gap_ev	9.593
PM7_Global_Hardness_ev	4.7965
PM7_Global_Softness_ev	0.20848535390388825
PM7_Chemical_Potential_ev	-0.9755
PM7_Electronigativity_ev	0.9755
PM7_Back_Donation_Energy_ev	-1.199125
PM7_Electrophilicity_ev	0.09919735744813926
OPENEYE_Name	2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-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(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)NCCS(=O)(=O)[O-]
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[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)C
InChI	1/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/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(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/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:21,19,20,23,2,3,5,4,22,6,7,24,25,8,9,26,10,15,11,14,12,13,16,1,17,18,27,32,33,29,28,30,31,34/E:(31,32,33)/F:m/E:m/CRV:34.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;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: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;7.3251,5.9595,0;7.8582,9.9819,0;9.1472,8.4527,0;-.5953,-1.6456,0;2.3515,4.366,0;8.5027,9.2173,0;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;-1.0876,-1.7334,0;1.859,4.28,0;
Duplicates	ChEBI36261
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36261.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36261.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36261.sdf