CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193030_m1_p0 (2535483)

Formula C₂₈H₃₀FN₅S

MW 487.64

InChIKey LORPOIQDDOTIJR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.18

logP 6.6616

PSA 67.12

MR 147.408

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.63262

PM7_Total_Energy_ev -5415.9196

PM7_Electronic_Energy_ev -49437.68173

PM7_Dipole_Debye 7.57958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.083

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 496.33

PM7_COSMO_Volue_cubic_ang 587.88

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.083

PM7_Energy_Gap_ev 7.39

PM7_Global_Hardness_ev 3.695

PM7_Global_Softness_ev 0.2706359945872801

PM7_Chemical_Potential_ev -4.388

PM7_Electronigativity_ev 4.388

PM7_Back_Donation_Energy_ev -0.92375

PM7_Electrophilicity_ev 2.6054863328822733

OPENEYE_Name 2-[5-fluoro-1-[4-(1-piperidyl)butyl]indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)thiazole

SMILES c1cc2c(cn(c2nc1)C)c3csc(n3)c4cn(c5c4cc(cc5)F)CCCCN6CCCCC6

Canonical_SMILES Fc1ccc2c(c1)c(cn2CCCCN1CCCCC1)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

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

AuxInfo 1/0/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)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;13.3249,3.6658,0;12.8274,2.7983,0;12.8274,4.5333,0;11.8222,2.7983,0;11.8222,4.5333,0;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;11.3145,3.6658,0;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;13.7082,3.9869,0;13.7083,3.3448,0;13.2976,2.6282,0;12.7411,2.3058,0;12.741,5.0258,0;13.2976,4.7034,0;11.91,2.3061,0;11.3531,2.6254,0;11.353,4.7061,0;11.91,5.0255,0;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;

Duplicates CHEMBL5193030_m1_p0;CHEMBL5222309_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193030_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193030_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193030_m1_p0.sdf

Formula	C₂₈H₃₀FN₅S
MW	487.64
InChIKey	LORPOIQDDOTIJR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.18
logP	6.6616
PSA	67.12
MR	147.408
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.63262
PM7_Total_Energy_ev	-5415.9196
PM7_Electronic_Energy_ev	-49437.68173
PM7_Dipole_Debye	7.57958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.083
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	496.33
PM7_COSMO_Volue_cubic_ang	587.88
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.083
PM7_Energy_Gap_ev	7.39
PM7_Global_Hardness_ev	3.695
PM7_Global_Softness_ev	0.2706359945872801
PM7_Chemical_Potential_ev	-4.388
PM7_Electronigativity_ev	4.388
PM7_Back_Donation_Energy_ev	-0.92375
PM7_Electrophilicity_ev	2.6054863328822733
OPENEYE_Name	2-[5-fluoro-1-[4-(1-piperidyl)butyl]indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)thiazole
SMILES	c1cc2c(cn(c2nc1)C)c3csc(n3)c4cn(c5c4cc(cc5)F)CCCCN6CCCCC6
Canonical_SMILES	Fc1ccc2c(c1)c(cn2CCCCN1CCCCC1)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
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
AuxInfo	1/0/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)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;13.3249,3.6658,0;12.8274,2.7983,0;12.8274,4.5333,0;11.8222,2.7983,0;11.8222,4.5333,0;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;11.3145,3.6658,0;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;13.7082,3.9869,0;13.7083,3.3448,0;13.2976,2.6282,0;12.7411,2.3058,0;12.741,5.0258,0;13.2976,4.7034,0;11.91,2.3061,0;11.3531,2.6254,0;11.353,4.7061,0;11.91,5.0255,0;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;
Duplicates	CHEMBL5193030_m1_p0;CHEMBL5222309_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193030_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193030_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193030_m1_p0.sdf