CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196905_m2_p0 (2539757)

Formula C₂₅H₂₄FN₅OS

MW 461.56

InChIKey SDOIPLJXJVRZMK-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 5.1074

PSA 87.21

MR 133.978

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.78655

PM7_Total_Energy_ev -5261.20703

PM7_Electronic_Energy_ev -46138.00109

PM7_Dipole_Debye 6.15511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.247

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 442.48

PM7_COSMO_Volue_cubic_ang 535.89

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 8.247

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 2.7389164431330473

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

SMILES c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)F)CCCN6CCOCC6

Canonical_SMILES Fc1ccc2c(c1)c(cn2CCCN1CCOCC1)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)/f/h28H

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)

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:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;10.812,4.5333,0;10.812,2.7983,0;11.8172,4.5333,0;11.8172,2.7983,0;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;10.3145,3.6658,0;12.3249,3.6658,0;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;10.3418,4.7034,0;10.8983,5.0258,0;10.8984,2.3058,0;10.3419,2.6282,0;11.7294,5.0255,0;12.2864,4.7062,0;12.2864,2.6254,0;11.7295,2.3061,0;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;

Duplicates CHEMBL5196905_m2_p0;CHEMBL5222326_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196905_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196905_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196905_m2_p0.sdf

Formula	C₂₅H₂₄FN₅OS
MW	461.56
InChIKey	SDOIPLJXJVRZMK-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	5.1074
PSA	87.21
MR	133.978
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.78655
PM7_Total_Energy_ev	-5261.20703
PM7_Electronic_Energy_ev	-46138.00109
PM7_Dipole_Debye	6.15511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.247
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	442.48
PM7_COSMO_Volue_cubic_ang	535.89
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	8.247
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	2.7389164431330473
OPENEYE_Name	4-[3-[5-fluoro-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiazol-2-yl]indol-1-yl]propyl]morpholine
SMILES	c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)F)CCCN6CCOCC6
Canonical_SMILES	Fc1ccc2c(c1)c(cn2CCCN1CCOCC1)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)/f/h28H
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)
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:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;10.812,4.5333,0;10.812,2.7983,0;11.8172,4.5333,0;11.8172,2.7983,0;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;10.3145,3.6658,0;12.3249,3.6658,0;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;10.3418,4.7034,0;10.8983,5.0258,0;10.8984,2.3058,0;10.3419,2.6282,0;11.7294,5.0255,0;12.2864,4.7062,0;12.2864,2.6254,0;11.7295,2.3061,0;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;
Duplicates	CHEMBL5196905_m2_p0;CHEMBL5222326_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196905_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196905_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196905_m2_p0.sdf