CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17179 (6203)

Formula C₂₆H₄₄NO₅S

MW 482.7

InChIKey QBYUNVOYXHFVKC-ZQVFBEFBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 78

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 5.8982

PSA 112.08

MR 132.819

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.49632

PM7_Total_Energy_ev -5631.57033

PM7_Electronic_Energy_ev -54133.12424

PM7_Dipole_Debye 46.8909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.783

PM7_LUMO_Energy_ev 3.828

PM7_COSMO_Area_square_ang 484.33

PM7_COSMO_Volue_cubic_ang 608.74

PM7_Electron_Affinity_ev -3.828

PM7_Ionization_Energy_ev 5.783

PM7_Energy_Gap_ev 9.611

PM7_Global_Hardness_ev 4.8055

PM7_Global_Softness_ev 0.2080948912704193

PM7_Chemical_Potential_ev -0.9775

PM7_Electronigativity_ev 0.9775

PM7_Back_Donation_Energy_ev -1.201375

PM7_Electrophilicity_ev 0.09941798460097805

OPENEYE_Name 2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-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(CCC3C2CCC4C3(CCC(C4)O)C)C)C)NCCS(=O)(=O)[O-]

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)CC[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/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/fC26H44NO5S/h27H/q-1

InChI_3D 1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

AuxInfo 1/1/N:21,19,20,23,2,3,6,4,22,7,5,9,8,24,25,10,26,11,16,12,15,13,14,1,17,18,27,32,29,28,30,31,33/E:(30,31,32)/F:m/E:m/CRV:33.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;;s5;s7;;s2s10;s3;s4s12;s5s12;s6;s7s10;s9s11s14;s8s13s15;s17;s18;;s1;s22;;s24;s15s21s23;s1s24;;d1;;;s16;s25s28d30d31;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;/rC:6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;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;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;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;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;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;1.1888,-.8812,0;.5468,-.881,0;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;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;

Duplicates ChEBI17179

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17179.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17179.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17179.sdf

Formula	C₂₆H₄₄NO₅S
MW	482.7
InChIKey	QBYUNVOYXHFVKC-ZQVFBEFBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	78
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	5.8982
PSA	112.08
MR	132.819
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.49632
PM7_Total_Energy_ev	-5631.57033
PM7_Electronic_Energy_ev	-54133.12424
PM7_Dipole_Debye	46.8909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.783
PM7_LUMO_Energy_ev	3.828
PM7_COSMO_Area_square_ang	484.33
PM7_COSMO_Volue_cubic_ang	608.74
PM7_Electron_Affinity_ev	-3.828
PM7_Ionization_Energy_ev	5.783
PM7_Energy_Gap_ev	9.611
PM7_Global_Hardness_ev	4.8055
PM7_Global_Softness_ev	0.2080948912704193
PM7_Chemical_Potential_ev	-0.9775
PM7_Electronigativity_ev	0.9775
PM7_Back_Donation_Energy_ev	-1.201375
PM7_Electrophilicity_ev	0.09941798460097805
OPENEYE_Name	2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-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(CCC3C2CCC4C3(CCC(C4)O)C)C)C)NCCS(=O)(=O)[O-]
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[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/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/fC26H44NO5S/h27H/q-1
InChI_3D	1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
AuxInfo	1/1/N:21,19,20,23,2,3,6,4,22,7,5,9,8,24,25,10,26,11,16,12,15,13,14,1,17,18,27,32,29,28,30,31,33/E:(30,31,32)/F:m/E:m/CRV:33.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;;s5;s7;;s2s10;s3;s4s12;s5s12;s6;s7s10;s9s11s14;s8s13s15;s17;s18;;s1;s22;;s24;s15s21s23;s1s24;;d1;;;s16;s25s28d30d31;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;/rC:6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;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;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;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;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;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;1.1888,-.8812,0;.5468,-.881,0;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;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;
Duplicates	ChEBI17179
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17179.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17179.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17179.sdf