CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109306_s0_t1 (9989)

Formula C₂₅H₂₄F₃N₄O₅S

MW 549.55

InChIKey YBXLTMAAQOVISP-GTUGVHALNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.35

logP 3.6533

PSA 143.37

MR 137.903

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.56726

PM7_Total_Energy_ev -7180.87177

PM7_Electronic_Energy_ev -68492.22485

PM7_Dipole_Debye 13.63494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.503

PM7_LUMO_Energy_ev -6.15

PM7_COSMO_Area_square_ang 449.6

PM7_COSMO_Volue_cubic_ang 609.34

PM7_Electron_Affinity_ev 6.15

PM7_Ionization_Energy_ev 12.503

PM7_Energy_Gap_ev 6.353

PM7_Global_Hardness_ev 3.1765

PM7_Global_Softness_ev 0.31481189988981584

PM7_Chemical_Potential_ev -9.3265

PM7_Electronigativity_ev 9.3265

PM7_Back_Donation_Energy_ev -0.794125

PM7_Electrophilicity_ev 13.691736541791279

OPENEYE_Name 2-[(3~{Z})-2-oxo-6-phenyl-3-(4-pyridylmethylsulfonylimino)pyridin-1-ium-1-yl]-~{N}-[(1~{R})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]acetamide

SMILES c1ccc(cc1)C2=[N+](C(=O)C(=NS(=O)(=O)Cc3ccncc3)C=C2)CC(=O)NC(C(=O)C(F)(F)F)C(C)C

Canonical_SMILES O=C(C[N]1=C(C=C/C(=NS(=O)(=O)Cc2ccncc2)/C1=O)c1ccccc1)N[C@@H](C(=O)C(F)(F)F)C(C)C

InChI 1/C25H23F3N4O5S/c1-16(2)22(23(34)25(26,27)28)30-21(33)14-32-20(18-6-4-3-5-7-18)9-8-19(24(32)35)31-38(36,37)15-17-10-12-29-13-11-17/h3-13,16,22H,14-15H2,1-2H3/p+1/fC25H24F3N4O5S/h30H/q+1

InChI_3D 1S/C25H24F3N4O5S/c1-16(2)22(23(34)25(26,27)28)30-21(33)14-32-20(18-6-4-3-5-7-18)9-8-19(24(32)35)31-38(36,37)15-17-10-12-29-13-11-17/h3-13,16,22H,14-15H2,1-2H3,(H,30,33)/b31-19-/t22-/m1/s1

AuxInfo 1/5/N:19,20,1,2,3,4,5,13,12,6,7,8,9,22,21,24,11,10,16,14,18,23,17,15,25,35,36,37,26,29,28,27,32,31,30,33,34,38/E:(1,2)(4,5)(6,7)(10,11)(12,13)(26,27,28)(36,37)/F:m/E:m/CRV:32+1,33-1,38.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;d12;s10s12;;s13s15;;;;;s11;s18;s17;s19s20s23;s17;s8d9;d14s15s22;w16;s18s23;d15;d17;d18;;;s25;s25;s25;s21s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s29;/rC:-5.8509,-6.397,0;-5.8582,-5.397,0;-4.9841,-6.8957,0;-4.9899,-4.8906,0;-4.1158,-6.3893,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1143,-5.3841,0;;-1.7313,-5.0038,0;-.8675,-4.5,0;-2.6026,-4.5025,0;-1.7373,-2.9987,0;-.866,-3.5,0;-4.713,-.1344,0;-4.3435,-2.4999,0;-6.5772,-1.3691,0;-6.2092,-2.7346,0;0,-1,0;-3.4767,-2.9986,0;-5.2117,-1.0011,0;-5.7104,-1.8679,0;-5.2142,.7309,0;0,2.0104,0;-2.61,-3.4974,0;0,-3,0;-4.3449,-1.4999,0;-1.7358,-1.9987,0;-3.713,-.1329,0;-5.2088,-3.0011,0;1,-2,0;-1,-2,0;-6.0795,.2297,0;-4.3489,1.2322,0;-5.7155,1.5962,0;0,-2,0;-6.2828,-6.6489,0;-6.2927,-5.1495,0;-4.9826,-7.3957,0;-4.9936,-4.3906,0;-3.6824,-6.6387,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,-5.5038,0;-.4341,-4.7494,0;-6.8266,-1.8025,0;-6.3278,-.9358,0;-7.0106,-1.1198,0;-6.6426,-2.4853,0;-5.7758,-2.984,0;-6.4585,-3.168,0;.5,-1,0;-.5,-1,0;-3.2274,-2.5652,0;-3.7261,-3.432,0;-5.6451,-.7518,0;-5.2771,-2.1173,0;-3.9123,-1.2492,0;

Duplicates CHEMBL109306_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109306_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109306_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109306_s0_t1.sdf

Formula	C₂₅H₂₄F₃N₄O₅S
MW	549.55
InChIKey	YBXLTMAAQOVISP-GTUGVHALNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.35
logP	3.6533
PSA	143.37
MR	137.903
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.56726
PM7_Total_Energy_ev	-7180.87177
PM7_Electronic_Energy_ev	-68492.22485
PM7_Dipole_Debye	13.63494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.503
PM7_LUMO_Energy_ev	-6.15
PM7_COSMO_Area_square_ang	449.6
PM7_COSMO_Volue_cubic_ang	609.34
PM7_Electron_Affinity_ev	6.15
PM7_Ionization_Energy_ev	12.503
PM7_Energy_Gap_ev	6.353
PM7_Global_Hardness_ev	3.1765
PM7_Global_Softness_ev	0.31481189988981584
PM7_Chemical_Potential_ev	-9.3265
PM7_Electronigativity_ev	9.3265
PM7_Back_Donation_Energy_ev	-0.794125
PM7_Electrophilicity_ev	13.691736541791279
OPENEYE_Name	2-[(3~{Z})-2-oxo-6-phenyl-3-(4-pyridylmethylsulfonylimino)pyridin-1-ium-1-yl]-~{N}-[(1~{R})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]acetamide
SMILES	c1ccc(cc1)C2=[N+](C(=O)C(=NS(=O)(=O)Cc3ccncc3)C=C2)CC(=O)NC(C(=O)C(F)(F)F)C(C)C
Canonical_SMILES	O=C(C[N]1=C(C=C/C(=NS(=O)(=O)Cc2ccncc2)/C1=O)c1ccccc1)N[C@@H](C(=O)C(F)(F)F)C(C)C
InChI	1/C25H23F3N4O5S/c1-16(2)22(23(34)25(26,27)28)30-21(33)14-32-20(18-6-4-3-5-7-18)9-8-19(24(32)35)31-38(36,37)15-17-10-12-29-13-11-17/h3-13,16,22H,14-15H2,1-2H3/p+1/fC25H24F3N4O5S/h30H/q+1
InChI_3D	1S/C25H24F3N4O5S/c1-16(2)22(23(34)25(26,27)28)30-21(33)14-32-20(18-6-4-3-5-7-18)9-8-19(24(32)35)31-38(36,37)15-17-10-12-29-13-11-17/h3-13,16,22H,14-15H2,1-2H3,(H,30,33)/b31-19-/t22-/m1/s1
AuxInfo	1/5/N:19,20,1,2,3,4,5,13,12,6,7,8,9,22,21,24,11,10,16,14,18,23,17,15,25,35,36,37,26,29,28,27,32,31,30,33,34,38/E:(1,2)(4,5)(6,7)(10,11)(12,13)(26,27,28)(36,37)/F:m/E:m/CRV:32+1,33-1,38.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;d12;s10s12;;s13s15;;;;;s11;s18;s17;s19s20s23;s17;s8d9;d14s15s22;w16;s18s23;d15;d17;d18;;;s25;s25;s25;s21s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s29;/rC:-5.8509,-6.397,0;-5.8582,-5.397,0;-4.9841,-6.8957,0;-4.9899,-4.8906,0;-4.1158,-6.3893,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1143,-5.3841,0;;-1.7313,-5.0038,0;-.8675,-4.5,0;-2.6026,-4.5025,0;-1.7373,-2.9987,0;-.866,-3.5,0;-4.713,-.1344,0;-4.3435,-2.4999,0;-6.5772,-1.3691,0;-6.2092,-2.7346,0;0,-1,0;-3.4767,-2.9986,0;-5.2117,-1.0011,0;-5.7104,-1.8679,0;-5.2142,.7309,0;0,2.0104,0;-2.61,-3.4974,0;0,-3,0;-4.3449,-1.4999,0;-1.7358,-1.9987,0;-3.713,-.1329,0;-5.2088,-3.0011,0;1,-2,0;-1,-2,0;-6.0795,.2297,0;-4.3489,1.2322,0;-5.7155,1.5962,0;0,-2,0;-6.2828,-6.6489,0;-6.2927,-5.1495,0;-4.9826,-7.3957,0;-4.9936,-4.3906,0;-3.6824,-6.6387,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,-5.5038,0;-.4341,-4.7494,0;-6.8266,-1.8025,0;-6.3278,-.9358,0;-7.0106,-1.1198,0;-6.6426,-2.4853,0;-5.7758,-2.984,0;-6.4585,-3.168,0;.5,-1,0;-.5,-1,0;-3.2274,-2.5652,0;-3.7261,-3.432,0;-5.6451,-.7518,0;-5.2771,-2.1173,0;-3.9123,-1.2492,0;
Duplicates	CHEMBL109306_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109306_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109306_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109306_s0_t1.sdf