CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193030_m1_p7 (2535484)

Formula C₂₈H₃₁FN₅S

MW 488.65

InChIKey LORPOIQDDOTIJR-QSPZTRDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.18

logP 6.8758

PSA 68.32

MR 148.371

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 219.5738

PM7_Total_Energy_ev -5423.24031

PM7_Electronic_Energy_ev -50183.14156

PM7_Dipole_Debye 32.46853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.613

PM7_LUMO_Energy_ev -3.82

PM7_COSMO_Area_square_ang 499.66

PM7_COSMO_Volue_cubic_ang 596.08

PM7_Electron_Affinity_ev 3.82

PM7_Ionization_Energy_ev 9.613

PM7_Energy_Gap_ev 5.793

PM7_Global_Hardness_ev 2.8965

PM7_Global_Softness_ev 0.34524426031417227

PM7_Chemical_Potential_ev -6.7165

PM7_Electronigativity_ev 6.7165

PM7_Back_Donation_Energy_ev -0.724125

PM7_Electrophilicity_ev 7.787221172104264

OPENEYE_Name 2-[5-fluoro-1-(4-piperidin-1-ium-1-ylbutyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)thiazole

SMILES c1cc2c(cn(c2nc1)C)c3csc(n3)c4cn(c5c4cc(cc5)F)CCCC[NH+]6CCCCC6

Canonical_SMILES Fc1ccc2c(c1)c(cn2CCCC[NH+]1CCCCC1)c1scc(n1)c1cn(c2c1cccn2)C

InChI 1/C28H30FN5S/c1-32-17-23(21-8-7-11-30-27(21)32)25-19-35-28(31-25)24-18-34(26-10-9-20(29)16-22(24)26)15-6-5-14-33-12-3-2-4-13-33/h7-11,16-19H,2-6,12-15H2,1H3/p+1/fC28H31FN5S/h33H/q+1

InChI_3D 1S/C28H30FN5S/c1-32-17-23(21-8-7-11-30-27(21)32)25-19-35-28(31-25)24-18-34(26-10-9-20(29)16-22(24)26)15-6-5-14-33-12-3-2-4-13-33/h7-11,16-19H,2-6,12-15H2,1H3/p+1

AuxInfo 1/1/N:24,19,20,21,26,25,1,2,4,3,6,22,23,28,27,5,8,7,9,15,10,11,13,12,16,14,17,18,34,29,30,32,33,31,35/E:(3,4)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+FSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s11;d8s10;s3d11;s4d5;d9s13;d10;s12;;s19;s19;s20;s21;;;s25;s25;s26;d6s17;s16d18;s7s14s27;s8s17s24;s22s23s28;s15;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:;.868,.5079,0;5.9376,5.4629,0;5.1862,6.1315,0;4.0244,4.8413,0;0,-1.0058,0;5.7227,2.8509,0;3.2858,-.5036,0;2.4162,2.0719,0;1.736,0,0;4.7649,4.1692,0;4.7649,3.1621,0;2.6938,.311,0;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;13.6021,2.3706,0;12.6627,2.0276,0;13.7805,3.3545,0;11.8939,2.6752,0;13.0117,4.0022,0;3.0028,-2.2695,0;8.3145,3.6657,0;9.3145,3.6657,0;7.3145,3.6657,0;10.3145,3.6658,0;.868,-1.5037,0;3.9548,1.5727,0;6.3145,3.6657,0;2.6938,-1.3184,0;12.0645,3.6658,0;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;5.8773,2.3754,0;3.7858,-.5036,0;1.9162,2.071,0;14.1021,2.3691,0;13.6884,1.8781,0;12.9127,1.5946,0;12.2793,1.7066,0;14.0317,3.7868,0;14.2497,3.1817,0;11.6439,2.2422,0;11.4237,2.8453,0;12.7643,4.4366,0;13.396,4.3221,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;8.3145,3.1657,0;8.3145,4.1657,0;9.3145,4.1657,0;9.3145,3.1657,0;7.3145,3.1657,0;7.3145,4.1657,0;10.3145,4.1658,0;10.3145,3.1658,0;11.9796,4.1585,0;

Duplicates CHEMBL5193030_m1_p7;CHEMBL5222309_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193030_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193030_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193030_m1_p7.sdf

Formula	C₂₈H₃₁FN₅S
MW	488.65
InChIKey	LORPOIQDDOTIJR-QSPZTRDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.18
logP	6.8758
PSA	68.32
MR	148.371
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	219.5738
PM7_Total_Energy_ev	-5423.24031
PM7_Electronic_Energy_ev	-50183.14156
PM7_Dipole_Debye	32.46853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.613
PM7_LUMO_Energy_ev	-3.82
PM7_COSMO_Area_square_ang	499.66
PM7_COSMO_Volue_cubic_ang	596.08
PM7_Electron_Affinity_ev	3.82
PM7_Ionization_Energy_ev	9.613
PM7_Energy_Gap_ev	5.793
PM7_Global_Hardness_ev	2.8965
PM7_Global_Softness_ev	0.34524426031417227
PM7_Chemical_Potential_ev	-6.7165
PM7_Electronigativity_ev	6.7165
PM7_Back_Donation_Energy_ev	-0.724125
PM7_Electrophilicity_ev	7.787221172104264
OPENEYE_Name	2-[5-fluoro-1-(4-piperidin-1-ium-1-ylbutyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)thiazole
SMILES	c1cc2c(cn(c2nc1)C)c3csc(n3)c4cn(c5c4cc(cc5)F)CCCC[NH+]6CCCCC6
Canonical_SMILES	Fc1ccc2c(c1)c(cn2CCCC[NH+]1CCCCC1)c1scc(n1)c1cn(c2c1cccn2)C
InChI	1/C28H30FN5S/c1-32-17-23(21-8-7-11-30-27(21)32)25-19-35-28(31-25)24-18-34(26-10-9-20(29)16-22(24)26)15-6-5-14-33-12-3-2-4-13-33/h7-11,16-19H,2-6,12-15H2,1H3/p+1/fC28H31FN5S/h33H/q+1
InChI_3D	1S/C28H30FN5S/c1-32-17-23(21-8-7-11-30-27(21)32)25-19-35-28(31-25)24-18-34(26-10-9-20(29)16-22(24)26)15-6-5-14-33-12-3-2-4-13-33/h7-11,16-19H,2-6,12-15H2,1H3/p+1
AuxInfo	1/1/N:24,19,20,21,26,25,1,2,4,3,6,22,23,28,27,5,8,7,9,15,10,11,13,12,16,14,17,18,34,29,30,32,33,31,35/E:(3,4)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+FSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s11;d8s10;s3d11;s4d5;d9s13;d10;s12;;s19;s19;s20;s21;;;s25;s25;s26;d6s17;s16d18;s7s14s27;s8s17s24;s22s23s28;s15;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:;.868,.5079,0;5.9376,5.4629,0;5.1862,6.1315,0;4.0244,4.8413,0;0,-1.0058,0;5.7227,2.8509,0;3.2858,-.5036,0;2.4162,2.0719,0;1.736,0,0;4.7649,4.1692,0;4.7649,3.1621,0;2.6938,.311,0;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;13.6021,2.3706,0;12.6627,2.0276,0;13.7805,3.3545,0;11.8939,2.6752,0;13.0117,4.0022,0;3.0028,-2.2695,0;8.3145,3.6657,0;9.3145,3.6657,0;7.3145,3.6657,0;10.3145,3.6658,0;.868,-1.5037,0;3.9548,1.5727,0;6.3145,3.6657,0;2.6938,-1.3184,0;12.0645,3.6658,0;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;5.8773,2.3754,0;3.7858,-.5036,0;1.9162,2.071,0;14.1021,2.3691,0;13.6884,1.8781,0;12.9127,1.5946,0;12.2793,1.7066,0;14.0317,3.7868,0;14.2497,3.1817,0;11.6439,2.2422,0;11.4237,2.8453,0;12.7643,4.4366,0;13.396,4.3221,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;8.3145,3.1657,0;8.3145,4.1657,0;9.3145,4.1657,0;9.3145,3.1657,0;7.3145,3.1657,0;7.3145,4.1657,0;10.3145,4.1658,0;10.3145,3.1658,0;11.9796,4.1585,0;
Duplicates	CHEMBL5193030_m1_p7;CHEMBL5222309_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193030_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193030_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193030_m1_p7.sdf