CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196905_m2_p7 (2539758)

Formula C₂₅H₂₅FN₅OS

MW 462.57

InChIKey SDOIPLJXJVRZMK-KBMJDSTINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 5.3216

PSA 88.41

MR 134.94

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.48502

PM7_Total_Energy_ev -5268.36531

PM7_Electronic_Energy_ev -49217.15025

PM7_Dipole_Debye 13.83259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.917

PM7_LUMO_Energy_ev -3.697

PM7_COSMO_Area_square_ang 418.95

PM7_COSMO_Volue_cubic_ang 547.16

PM7_Electron_Affinity_ev 3.697

PM7_Ionization_Energy_ev 10.917

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -7.307

PM7_Electronigativity_ev 7.307

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 7.395048337950138

OPENEYE_Name 4-[3-[5-fluoro-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiazol-2-yl]indol-1-yl]propyl]morpholin-4-ium

SMILES c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)F)CCC[NH+]6CCOCC6

Canonical_SMILES Fc1ccc2c(c1)c(cn2CCC[NH+]1CCOCC1)c1scc(n1)c1c[nH]c2c1cccn2

InChI 1/C25H24FN5OS/c26-17-4-5-23-19(13-17)21(15-31(23)8-2-7-30-9-11-32-12-10-30)25-29-22(16-33-25)20-14-28-24-18(20)3-1-6-27-24/h1,3-6,13-16H,2,7-12H2,(H,27,28)/p+1/fC25H25FN5OS/h28,30H/q+1

InChI_3D 1S/C25H24FN5OS/c26-17-4-5-23-19(13-17)21(15-31(23)8-2-7-30-9-11-32-12-10-30)25-29-22(16-33-25)20-14-28-24-18(20)3-1-6-27-24/h1,3-6,13-16H,2,7-12H2,(H,27,28)/p+1

AuxInfo 1/1/N:1,23,2,4,3,6,25,24,19,20,21,22,5,7,8,9,15,10,11,12,13,16,14,17,18,32,26,28,27,30,29,31,33/E:(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;;s19;s20;;s23;s23;d6s17;s16d18;s7s17;s8s14s24;s19s20s25;s21s22;s15;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;/rC:;.868,.5079,0;5.9376,5.4629,0;5.1862,6.1315,0;4.0244,4.8413,0;0,-1.0058,0;3.2858,-.5036,0;5.7227,2.8509,0;2.4162,2.0719,0;1.736,0,0;4.7649,4.1692,0;2.6938,.311,0;4.7649,3.1621,0;5.7227,4.4804,0;4.2296,5.8206,0;3.0028,1.262,0;1.736,-1.0071,0;3.9558,2.5744,0;12.0029,4.0115,0;10.889,2.6813,0;12.7736,3.3661,0;11.6597,2.0359,0;8.3145,3.6657,0;7.3145,3.6657,0;9.3145,3.6657,0;.868,-1.5037,0;3.9548,1.5727,0;2.6938,-1.3184,0;6.3145,3.6657,0;11.0645,3.6658,0;12.6059,2.375,0;3.4855,6.4887,0;3.0003,2.8839,0;-.4337,.2487,0;.868,1.0079,0;6.4131,5.6174,0;5.2887,6.6208,0;3.5488,4.687,0;-.4327,-1.2564,0;3.7858,-.5036,0;5.8773,2.3754,0;1.9162,2.071,0;11.7516,4.4437,0;12.3853,4.3336,0;10.639,2.2482,0;10.4193,2.8527,0;13.0223,3.7998,0;13.2443,3.1974,0;11.9084,1.6022,0;11.2763,1.7149,0;8.3145,4.1657,0;8.3145,3.1657,0;7.3145,3.1657,0;7.3145,4.1657,0;9.3145,4.1657,0;9.3145,3.1657,0;2.8483,-1.7939,0;10.9767,4.158,0;

Duplicates CHEMBL5196905_m2_p7;CHEMBL5222326_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196905_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196905_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196905_m2_p7.sdf

Formula	C₂₅H₂₅FN₅OS
MW	462.57
InChIKey	SDOIPLJXJVRZMK-KBMJDSTINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	5.3216
PSA	88.41
MR	134.94
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.48502
PM7_Total_Energy_ev	-5268.36531
PM7_Electronic_Energy_ev	-49217.15025
PM7_Dipole_Debye	13.83259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.917
PM7_LUMO_Energy_ev	-3.697
PM7_COSMO_Area_square_ang	418.95
PM7_COSMO_Volue_cubic_ang	547.16
PM7_Electron_Affinity_ev	3.697
PM7_Ionization_Energy_ev	10.917
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-7.307
PM7_Electronigativity_ev	7.307
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	7.395048337950138
OPENEYE_Name	4-[3-[5-fluoro-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiazol-2-yl]indol-1-yl]propyl]morpholin-4-ium
SMILES	c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)F)CCC[NH+]6CCOCC6
Canonical_SMILES	Fc1ccc2c(c1)c(cn2CCC[NH+]1CCOCC1)c1scc(n1)c1c[nH]c2c1cccn2
InChI	1/C25H24FN5OS/c26-17-4-5-23-19(13-17)21(15-31(23)8-2-7-30-9-11-32-12-10-30)25-29-22(16-33-25)20-14-28-24-18(20)3-1-6-27-24/h1,3-6,13-16H,2,7-12H2,(H,27,28)/p+1/fC25H25FN5OS/h28,30H/q+1
InChI_3D	1S/C25H24FN5OS/c26-17-4-5-23-19(13-17)21(15-31(23)8-2-7-30-9-11-32-12-10-30)25-29-22(16-33-25)20-14-28-24-18(20)3-1-6-27-24/h1,3-6,13-16H,2,7-12H2,(H,27,28)/p+1
AuxInfo	1/1/N:1,23,2,4,3,6,25,24,19,20,21,22,5,7,8,9,15,10,11,12,13,16,14,17,18,32,26,28,27,30,29,31,33/E:(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;;s19;s20;;s23;s23;d6s17;s16d18;s7s17;s8s14s24;s19s20s25;s21s22;s15;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;/rC:;.868,.5079,0;5.9376,5.4629,0;5.1862,6.1315,0;4.0244,4.8413,0;0,-1.0058,0;3.2858,-.5036,0;5.7227,2.8509,0;2.4162,2.0719,0;1.736,0,0;4.7649,4.1692,0;2.6938,.311,0;4.7649,3.1621,0;5.7227,4.4804,0;4.2296,5.8206,0;3.0028,1.262,0;1.736,-1.0071,0;3.9558,2.5744,0;12.0029,4.0115,0;10.889,2.6813,0;12.7736,3.3661,0;11.6597,2.0359,0;8.3145,3.6657,0;7.3145,3.6657,0;9.3145,3.6657,0;.868,-1.5037,0;3.9548,1.5727,0;2.6938,-1.3184,0;6.3145,3.6657,0;11.0645,3.6658,0;12.6059,2.375,0;3.4855,6.4887,0;3.0003,2.8839,0;-.4337,.2487,0;.868,1.0079,0;6.4131,5.6174,0;5.2887,6.6208,0;3.5488,4.687,0;-.4327,-1.2564,0;3.7858,-.5036,0;5.8773,2.3754,0;1.9162,2.071,0;11.7516,4.4437,0;12.3853,4.3336,0;10.639,2.2482,0;10.4193,2.8527,0;13.0223,3.7998,0;13.2443,3.1974,0;11.9084,1.6022,0;11.2763,1.7149,0;8.3145,4.1657,0;8.3145,3.1657,0;7.3145,3.1657,0;7.3145,4.1657,0;9.3145,4.1657,0;9.3145,3.1657,0;2.8483,-1.7939,0;10.9767,4.158,0;
Duplicates	CHEMBL5196905_m2_p7;CHEMBL5222326_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196905_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196905_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196905_m2_p7.sdf