CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191405 (105221)

Formula C₂₅H₄₂NO₇S

MW 500.67

InChIKey FLCYLDUFOVBENV-QGQJWSNDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 77

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 11

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 0.37

logP 3.4497

PSA 152.54

MR 130.336

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.13787

PM7_Total_Energy_ev -6072.02118

PM7_Electronic_Energy_ev -60329.55205

PM7_Dipole_Debye 39.83651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.814

PM7_LUMO_Energy_ev 3.955

PM7_COSMO_Area_square_ang 466.91

PM7_COSMO_Volue_cubic_ang 609.83

PM7_Electron_Affinity_ev -3.955

PM7_Ionization_Energy_ev 5.814

PM7_Energy_Gap_ev 9.769

PM7_Global_Hardness_ev 4.8845

PM7_Global_Softness_ev 0.20472924557273006

PM7_Chemical_Potential_ev -0.9295

PM7_Electronigativity_ev 0.9295

PM7_Back_Donation_Energy_ev -1.221125

PM7_Electrophilicity_ev 0.08843998873989149

OPENEYE_Name 2-[[(3~{R})-3-[(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]butanoyl]amino]ethanesulfonate

SMILES C(=O)(CC(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](CC(=O)NCCS(=O)(=O)O)C)C)O)C

InChI 1/C25H43NO7S/c1-14(10-22(30)26-8-9-34(31,32)33)17-4-5-18-23-19(13-21(29)25(17,18)3)24(2)7-6-16(27)11-15(24)12-20(23)28/h14-21,23,27-29H,4-13H2,1-3H3,(H,26,30)(H,31,32,33)/p-1/fC25H42NO7S/h26H/q-1

InChI_3D 1S/C25H43NO7S/c1-14(10-22(30)26-8-9-34(31,32)33)17-4-5-18-23-19(13-21(29)25(17,18)3)24(2)7-6-16(27)11-15(24)12-20(23)28/h14-21,23,27-29H,4-13H2,1-3H3,(H,26,30)(H,31,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1

AuxInfo 1/1/N:21,19,20,3,2,4,5,23,24,22,6,7,8,25,10,14,13,9,11,15,16,1,12,17,18,26,31,32,33,28,27,29,30,34/E:(31,32,33)/F:m/E:m/CRV:34.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;s1;;s23;s13s21s22;s1s23;;d1;;;s14;s15;s16;s24s27d29d30;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;s26;s31;s32;s33;/rC:2.8019,5.8952,0;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;3.4464,5.1306,0;2.4973,7.6003,0;1.8528,8.3649,0;4.0908,4.366,0;3.1418,6.8357,0;.5639,9.8941,0;1.8175,5.7194,0;1.973,9.774,0;.4437,8.485,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;1.2083,9.1295,0;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;3.8287,5.4528,0;3.0641,4.8083,0;2.115,7.278,0;2.8796,7.9225,0;2.2351,8.6871,0;1.4705,8.0426,0;3.7085,4.0437,0;3.634,6.9236,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI191405

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191405.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191405.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191405.sdf

Formula	C₂₅H₄₂NO₇S
MW	500.67
InChIKey	FLCYLDUFOVBENV-QGQJWSNDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	77
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	11
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	0.37
logP	3.4497
PSA	152.54
MR	130.336
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.13787
PM7_Total_Energy_ev	-6072.02118
PM7_Electronic_Energy_ev	-60329.55205
PM7_Dipole_Debye	39.83651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.814
PM7_LUMO_Energy_ev	3.955
PM7_COSMO_Area_square_ang	466.91
PM7_COSMO_Volue_cubic_ang	609.83
PM7_Electron_Affinity_ev	-3.955
PM7_Ionization_Energy_ev	5.814
PM7_Energy_Gap_ev	9.769
PM7_Global_Hardness_ev	4.8845
PM7_Global_Softness_ev	0.20472924557273006
PM7_Chemical_Potential_ev	-0.9295
PM7_Electronigativity_ev	0.9295
PM7_Back_Donation_Energy_ev	-1.221125
PM7_Electrophilicity_ev	0.08843998873989149
OPENEYE_Name	2-[[(3~{R})-3-[(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]butanoyl]amino]ethanesulfonate
SMILES	C(=O)(CC(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](CC(=O)NCCS(=O)(=O)O)C)C)O)C
InChI	1/C25H43NO7S/c1-14(10-22(30)26-8-9-34(31,32)33)17-4-5-18-23-19(13-21(29)25(17,18)3)24(2)7-6-16(27)11-15(24)12-20(23)28/h14-21,23,27-29H,4-13H2,1-3H3,(H,26,30)(H,31,32,33)/p-1/fC25H42NO7S/h26H/q-1
InChI_3D	1S/C25H43NO7S/c1-14(10-22(30)26-8-9-34(31,32)33)17-4-5-18-23-19(13-21(29)25(17,18)3)24(2)7-6-16(27)11-15(24)12-20(23)28/h14-21,23,27-29H,4-13H2,1-3H3,(H,26,30)(H,31,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
AuxInfo	1/1/N:21,19,20,3,2,4,5,23,24,22,6,7,8,25,10,14,13,9,11,15,16,1,12,17,18,26,31,32,33,28,27,29,30,34/E:(31,32,33)/F:m/E:m/CRV:34.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;s1;;s23;s13s21s22;s1s23;;d1;;;s14;s15;s16;s24s27d29d30;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;s26;s31;s32;s33;/rC:2.8019,5.8952,0;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;3.4464,5.1306,0;2.4973,7.6003,0;1.8528,8.3649,0;4.0908,4.366,0;3.1418,6.8357,0;.5639,9.8941,0;1.8175,5.7194,0;1.973,9.774,0;.4437,8.485,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;1.2083,9.1295,0;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;3.8287,5.4528,0;3.0641,4.8083,0;2.115,7.278,0;2.8796,7.9225,0;2.2351,8.6871,0;1.4705,8.0426,0;3.7085,4.0437,0;3.634,6.9236,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI191405
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191405.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191405.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191405.sdf