CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182339 (97503)

Formula C₂₅H₄₃NO₆S

MW 485.68

InChIKey UTTMPNQHQIRCGZ-NVVVNYRMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 4.4789

PSA 132.31

MR 129.174

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.32896

PM7_Total_Energy_ev -5788.59076

PM7_Electronic_Energy_ev -58106.96828

PM7_Dipole_Debye 3.2903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.995

PM7_LUMO_Energy_ev 0.52

PM7_COSMO_Area_square_ang 453.64

PM7_COSMO_Volue_cubic_ang 602.86

PM7_Electron_Affinity_ev -0.52

PM7_Ionization_Energy_ev 9.995

PM7_Energy_Gap_ev 10.515

PM7_Global_Hardness_ev 5.2575

PM7_Global_Softness_ev 0.1902044698050404

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -1.314375

PM7_Electrophilicity_ev 2.1344656443176415

OPENEYE_Name 2-[[(3~{R})-3-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-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]butanoyl]amino]ethanesulfonic acid

SMILES C(=O)(CC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC(=O)NCCS(=O)(=O)O)C)C)O)C

InChI 1/C25H43NO6S/c1-15(12-22(29)26-10-11-33(30,31)32)18-4-5-19-23-20(7-9-25(18,19)3)24(2)8-6-17(27)13-16(24)14-21(23)28/h15-21,23,27-28H,4-14H2,1-3H3,(H,26,29)(H,30,31,32)/f/h26,30H

InChI_3D 1S/C25H43NO6S/c1-15(12-22(29)26-10-11-33(30,31)32)18-4-5-19-23-20(7-9-25(18,19)3)24(2)8-6-17(27)13-16(24)14-21(23)28/h15-21,23,27-28H,4-14H2,1-3H3,(H,26,29)(H,30,31,32)/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1

AuxInfo 1/1/N:21,19,20,4,2,5,3,7,6,23,24,22,8,9,25,12,15,14,10,11,16,1,13,17,18,26,30,31,27,28,29,32,33/E:(30,31,32)/F:21,19,20,4,2,5,3,7,6,23,24,22,8,9,25,12,15,14,10,11,16,1,13,17,18,26,30,31,27,32,28,29,33/E:(31,32)/CRV:33.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s9;s10s11;s4;s5s8;s9s13;s7s11s12;s6s10s14;s17;s18;;s1;;s23;s14s21s22;s1s23;d1;;;s15;s16;;s24d28d29s32;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;s26;s30;s31;s32;/rC:2.8019,5.8952,0;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;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;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;1.173,6.484,0;.5285,7.2486,0;4.0908,4.366,0;1.8175,5.7194,0;3.1418,6.8357,0;-.8806,7.3687,0;.6486,8.6577,0;-.5953,-1.6456,0;4.0711,-1.643,0;-.7605,8.7778,0;-.116,8.0132,0;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;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;3.8287,5.4528,0;3.0641,4.8083,0;1.5553,6.8062,0;.7907,6.1617,0;.1462,6.9264,0;.9108,7.5708,0;3.7085,4.0437,0;1.6475,5.2491,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;-1.2527,8.6899,0;

Duplicates ChEBI182339

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182339.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182339.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182339.sdf

Formula	C₂₅H₄₃NO₆S
MW	485.68
InChIKey	UTTMPNQHQIRCGZ-NVVVNYRMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	4.4789
PSA	132.31
MR	129.174
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.32896
PM7_Total_Energy_ev	-5788.59076
PM7_Electronic_Energy_ev	-58106.96828
PM7_Dipole_Debye	3.2903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.995
PM7_LUMO_Energy_ev	0.52
PM7_COSMO_Area_square_ang	453.64
PM7_COSMO_Volue_cubic_ang	602.86
PM7_Electron_Affinity_ev	-0.52
PM7_Ionization_Energy_ev	9.995
PM7_Energy_Gap_ev	10.515
PM7_Global_Hardness_ev	5.2575
PM7_Global_Softness_ev	0.1902044698050404
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-1.314375
PM7_Electrophilicity_ev	2.1344656443176415
OPENEYE_Name	2-[[(3~{R})-3-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-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]butanoyl]amino]ethanesulfonic acid
SMILES	C(=O)(CC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC(=O)NCCS(=O)(=O)O)C)C)O)C
InChI	1/C25H43NO6S/c1-15(12-22(29)26-10-11-33(30,31)32)18-4-5-19-23-20(7-9-25(18,19)3)24(2)8-6-17(27)13-16(24)14-21(23)28/h15-21,23,27-28H,4-14H2,1-3H3,(H,26,29)(H,30,31,32)/f/h26,30H
InChI_3D	1S/C25H43NO6S/c1-15(12-22(29)26-10-11-33(30,31)32)18-4-5-19-23-20(7-9-25(18,19)3)24(2)8-6-17(27)13-16(24)14-21(23)28/h15-21,23,27-28H,4-14H2,1-3H3,(H,26,29)(H,30,31,32)/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1
AuxInfo	1/1/N:21,19,20,4,2,5,3,7,6,23,24,22,8,9,25,12,15,14,10,11,16,1,13,17,18,26,30,31,27,28,29,32,33/E:(30,31,32)/F:21,19,20,4,2,5,3,7,6,23,24,22,8,9,25,12,15,14,10,11,16,1,13,17,18,26,30,31,27,32,28,29,33/E:(31,32)/CRV:33.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s9;s10s11;s4;s5s8;s9s13;s7s11s12;s6s10s14;s17;s18;;s1;;s23;s14s21s22;s1s23;d1;;;s15;s16;;s24d28d29s32;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;s26;s30;s31;s32;/rC:2.8019,5.8952,0;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;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;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;1.173,6.484,0;.5285,7.2486,0;4.0908,4.366,0;1.8175,5.7194,0;3.1418,6.8357,0;-.8806,7.3687,0;.6486,8.6577,0;-.5953,-1.6456,0;4.0711,-1.643,0;-.7605,8.7778,0;-.116,8.0132,0;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;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;3.8287,5.4528,0;3.0641,4.8083,0;1.5553,6.8062,0;.7907,6.1617,0;.1462,6.9264,0;.9108,7.5708,0;3.7085,4.0437,0;1.6475,5.2491,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;-1.2527,8.6899,0;
Duplicates	ChEBI182339
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182339.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182339.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182339.sdf