CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188480_s0 (2530470)

Formula C₃₆H₂₄ClF₂N₅O₃S

MW 680.13

InChIKey FIZKRTDRCRAGQS-WNTNIEIXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.34

logP 9.2195

PSA 134.56

MR 184.025

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.54388

PM7_Total_Energy_ev -7935.22742

PM7_Electronic_Energy_ev -89160.82525

PM7_Dipole_Debye 7.27214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 496.78

PM7_COSMO_Volue_cubic_ang 767.98

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 7.091

PM7_Global_Hardness_ev 3.5455

PM7_Global_Softness_ev 0.2820476660555634

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -0.886375

PM7_Electrophilicity_ev 3.1158793188548866

OPENEYE_Name (2~{R})-5-(2-chlorophenyl)sulfanyl-2-[6-(3,4-difluoroanilino)-2-pyridyl]-4-hydroxy-2-[6-(5-quinolyloxy)-2-pyridyl]-1,3-dihydropyridin-6-one

SMILES c1ccc(c(c1)SC2=C(CC(NC2=O)(c3cccc(n3)Nc4ccc(c(c4)F)F)c5cccc(n5)Oc6cccc7c6cccn7)O)Cl

Canonical_SMILES OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c1cccc(n1)Nc1ccc(c(c1)F)F)c1cccc(n1)Oc1cccc2c1cccn2

InChI 1/C36H24ClF2N5O3S/c37-23-8-1-2-11-29(23)48-34-27(45)20-36(44-35(34)46,30-12-4-14-32(42-30)41-21-16-17-24(38)25(39)19-21)31-13-5-15-33(43-31)47-28-10-3-9-26-22(28)7-6-18-40-26/h1-19,45H,20H2,(H,41,42)(H,44,46)/f/h41,44H

InChI_3D 1S/C36H24ClF2N5O3S/c37-23-8-1-2-11-29(23)48-34-27(45)20-36(44-35(34)46,30-12-4-14-32(42-30)41-21-16-17-24(38)25(39)19-21)31-13-5-15-33(43-31)47-28-10-3-9-26-22(28)7-6-18-40-26/h1-19,45H,20H2,(H,41,42)(H,44,46)/t36-/m1/s1

AuxInfo 1/1/N:2,1,3,4,5,6,7,13,8,10,12,14,15,16,17,9,11,19,18,35,22,20,27,24,25,21,33,23,26,28,29,30,31,32,34,36,48,45,46,37,41,38,39,40,43,42,44,47/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d6;d3;;s3;d9;s1;s2;d4;d5;s4;s5;;s6;s7;s8d20;s9d18;d10s20;s11;s18d24;d12;d13s26;s14;s15;d16;d17;;d32;s32;s33;s28s29s35;d19s21;d28s30;d29s31;s34s36;s22s30;d34;s33;s23s31;s24;s25;s26s32;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s35;s35;s40;s41;s43;/rC:-3.0448,-12.2123,0;-2.0625,-12.3998,0;0,1.0089,0;2.1816,-4.5867,0;-1.728,-2.7469,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;1.8049,-8.1783,0;;1.4616,-9.1176,0;-3.379,-11.2697,0;-1.4077,-11.637,0;1.1963,-4.7576,0;-1.7328,-3.7469,0;2.8267,-5.3508,0;-.8625,-2.246,0;3.4363,-8.7693,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.7889,-8.0003,0;.8707,-.4993,0;2.109,-9.8866,0;3.0996,-9.7163,0;-2.7243,-10.507,0;-1.7353,-10.6868,0;.8526,-5.7022,0;-.8632,-4.2511,0;2.483,-6.2954,0;.0071,-2.7502,0;-2.1733,-7.5264,0;-2.5062,-6.5834,0;-1.1846,-7.7077,0;-1.8604,-5.8198,0;-.8717,-6.0011,0;2.6125,1.5125,0;1.4942,-6.4759,0;.0111,-3.7554,0;-.5288,-6.946,0;3.1281,-7.0595,0;-.8517,-8.6507,0;-3.4898,-6.4031,0;.8726,-2.2493,0;1.7657,-10.8258,0;3.7436,-10.4814,0;-3.3092,-8.8577,0;-1.084,-9.928,0;-3.3704,-12.5917,0;-1.8974,-12.8718,0;-.4338,1.2576,0;2.3526,-4.1168,0;-2.1606,-2.4961,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;1.4829,-7.7958,0;-.4326,-.2506,0;.9692,-9.2045,0;-3.8705,-11.1781,0;-.9166,-11.7308,0;.8754,-4.3741,0;-2.1667,-3.9955,0;3.319,-5.2633,0;-.8623,-1.746,0;3.9283,-8.6802,0;3.9191,1.2491,0;-1.6867,-5.351,0;-2.2922,-5.5677,0;-.037,-7.0361,0;3.6202,-6.9712,0;-3.6576,-5.9321,0;

Duplicates CHEMBL5188480_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188480_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188480_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188480_s0.sdf

Formula	C₃₆H₂₄ClF₂N₅O₃S
MW	680.13
InChIKey	FIZKRTDRCRAGQS-WNTNIEIXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.34
logP	9.2195
PSA	134.56
MR	184.025
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.54388
PM7_Total_Energy_ev	-7935.22742
PM7_Electronic_Energy_ev	-89160.82525
PM7_Dipole_Debye	7.27214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	496.78
PM7_COSMO_Volue_cubic_ang	767.98
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	7.091
PM7_Global_Hardness_ev	3.5455
PM7_Global_Softness_ev	0.2820476660555634
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-0.886375
PM7_Electrophilicity_ev	3.1158793188548866
OPENEYE_Name	(2~{R})-5-(2-chlorophenyl)sulfanyl-2-[6-(3,4-difluoroanilino)-2-pyridyl]-4-hydroxy-2-[6-(5-quinolyloxy)-2-pyridyl]-1,3-dihydropyridin-6-one
SMILES	c1ccc(c(c1)SC2=C(CC(NC2=O)(c3cccc(n3)Nc4ccc(c(c4)F)F)c5cccc(n5)Oc6cccc7c6cccn7)O)Cl
Canonical_SMILES	OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c1cccc(n1)Nc1ccc(c(c1)F)F)c1cccc(n1)Oc1cccc2c1cccn2
InChI	1/C36H24ClF2N5O3S/c37-23-8-1-2-11-29(23)48-34-27(45)20-36(44-35(34)46,30-12-4-14-32(42-30)41-21-16-17-24(38)25(39)19-21)31-13-5-15-33(43-31)47-28-10-3-9-26-22(28)7-6-18-40-26/h1-19,45H,20H2,(H,41,42)(H,44,46)/f/h41,44H
InChI_3D	1S/C36H24ClF2N5O3S/c37-23-8-1-2-11-29(23)48-34-27(45)20-36(44-35(34)46,30-12-4-14-32(42-30)41-21-16-17-24(38)25(39)19-21)31-13-5-15-33(43-31)47-28-10-3-9-26-22(28)7-6-18-40-26/h1-19,45H,20H2,(H,41,42)(H,44,46)/t36-/m1/s1
AuxInfo	1/1/N:2,1,3,4,5,6,7,13,8,10,12,14,15,16,17,9,11,19,18,35,22,20,27,24,25,21,33,23,26,28,29,30,31,32,34,36,48,45,46,37,41,38,39,40,43,42,44,47/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d6;d3;;s3;d9;s1;s2;d4;d5;s4;s5;;s6;s7;s8d20;s9d18;d10s20;s11;s18d24;d12;d13s26;s14;s15;d16;d17;;d32;s32;s33;s28s29s35;d19s21;d28s30;d29s31;s34s36;s22s30;d34;s33;s23s31;s24;s25;s26s32;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s35;s35;s40;s41;s43;/rC:-3.0448,-12.2123,0;-2.0625,-12.3998,0;0,1.0089,0;2.1816,-4.5867,0;-1.728,-2.7469,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;1.8049,-8.1783,0;;1.4616,-9.1176,0;-3.379,-11.2697,0;-1.4077,-11.637,0;1.1963,-4.7576,0;-1.7328,-3.7469,0;2.8267,-5.3508,0;-.8625,-2.246,0;3.4363,-8.7693,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.7889,-8.0003,0;.8707,-.4993,0;2.109,-9.8866,0;3.0996,-9.7163,0;-2.7243,-10.507,0;-1.7353,-10.6868,0;.8526,-5.7022,0;-.8632,-4.2511,0;2.483,-6.2954,0;.0071,-2.7502,0;-2.1733,-7.5264,0;-2.5062,-6.5834,0;-1.1846,-7.7077,0;-1.8604,-5.8198,0;-.8717,-6.0011,0;2.6125,1.5125,0;1.4942,-6.4759,0;.0111,-3.7554,0;-.5288,-6.946,0;3.1281,-7.0595,0;-.8517,-8.6507,0;-3.4898,-6.4031,0;.8726,-2.2493,0;1.7657,-10.8258,0;3.7436,-10.4814,0;-3.3092,-8.8577,0;-1.084,-9.928,0;-3.3704,-12.5917,0;-1.8974,-12.8718,0;-.4338,1.2576,0;2.3526,-4.1168,0;-2.1606,-2.4961,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;1.4829,-7.7958,0;-.4326,-.2506,0;.9692,-9.2045,0;-3.8705,-11.1781,0;-.9166,-11.7308,0;.8754,-4.3741,0;-2.1667,-3.9955,0;3.319,-5.2633,0;-.8623,-1.746,0;3.9283,-8.6802,0;3.9191,1.2491,0;-1.6867,-5.351,0;-2.2922,-5.5677,0;-.037,-7.0361,0;3.6202,-6.9712,0;-3.6576,-5.9321,0;
Duplicates	CHEMBL5188480_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188480_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188480_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188480_s0.sdf