CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194549_s0 (2537163)

Formula C₃₃H₂₃ClF₂N₄O₃S

MW 629.08

InChIKey VFTRNEGLUGPGEU-ITJNHIRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.25

logP 8.6713

PSA 121.67

MR 168.724

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.8696

PM7_Total_Energy_ev -7367.48314

PM7_Electronic_Energy_ev -78139.48368

PM7_Dipole_Debye 7.81603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.207

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 470.94

PM7_COSMO_Volue_cubic_ang 713.9

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 8.207

PM7_Energy_Gap_ev 7.386

PM7_Global_Hardness_ev 3.693

PM7_Global_Softness_ev 0.27078256160303277

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -0.92325

PM7_Electrophilicity_ev 2.7587592743027347

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

SMILES c1ccc(cc1)Oc2cccc(n2)C3(CC(=C(C(=O)N3)Sc4ccccc4Cl)O)c5cccc(n5)Nc6ccc(c(c6)F)F

Canonical_SMILES OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c1cccc(n1)Nc1ccc(c(c1)F)F)c1cccc(n1)Oc1ccccc1

InChI 1/C33H23ClF2N4O3S/c34-22-10-4-5-11-26(22)44-31-25(41)19-33(40-32(31)42,28-13-7-15-30(39-28)43-21-8-2-1-3-9-21)27-12-6-14-29(38-27)37-20-16-17-23(35)24(36)18-20/h1-18,41H,19H2,(H,37,38)(H,40,42)/f/h37,40H

InChI_3D 1S/C33H23ClF2N4O3S/c34-22-10-4-5-11-26(22)44-31-25(41)19-33(40-32(31)42,28-13-7-15-30(39-28)43-21-8-2-1-3-9-21)27-12-6-14-29(38-27)37-20-16-17-23(35)24(36)18-20/h1-18,41H,19H2,(H,37,38)(H,40,42)/t33-/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,6,7,9,10,13,12,14,15,16,17,8,11,18,32,19,20,24,21,22,30,23,25,26,27,28,29,31,33,44,41,42,37,34,35,36,39,38,40,43/E:(2,3)(8,9)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s2;d3;d8;s4;s5;d6;d7;s6;s7;;s8d18;d9s10;s11;s18d21;d12;d13s23;s14;s15;d16;d17;;d29;s29;s30;s25s26s32;d25s27;d26s28;s31s33;s19s27;d31;s30;s20s28;s21;s22;s23s29;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s32;s32;s36;s37;s39;/rC:-3.319,-5.2812,0;-3.9633,-4.5164,0;-2.3335,-5.1114,0;-2.3039,8.953,0;-1.3166,8.7934,0;;-4.3031,-.392,0;.8741,3.504,0;-3.6185,-3.5722,0;-1.9888,-4.1672,0;.8727,4.504,0;-2.9402,8.1816,0;-.9622,7.8527,0;-.8675,.4975,0;-3.9656,.5493,0;.8675,.4975,0;-3.661,-1.1587,0;2.6092,3.5014,0;1.7379,3.0001,0;-2.6295,-3.3928,0;1.744,5.0053,0;2.6167,4.5065,0;-2.5858,7.241,0;-1.595,7.0717,0;-.8675,1.5027,0;-2.9761,.7258,0;.8675,1.5027,0;-2.6714,-.9822,0;-3.0872,4.2516,0;-3.7225,3.4793,0;-2.0961,4.0839,0;-3.3767,2.541,0;-2.3856,2.3732,0;0,2.0104,0;-2.3239,-.039,0;-1.7403,3.1438,0;1.735,2.0001,0;-1.4609,4.8562,0;-4.7085,3.6462,0;-2.0294,-1.7489,0;1.7425,6.0053,0;3.4834,5.0053,0;-3.6994,5.891,0;-1.2424,6.136,0;-3.4905,-5.7509,0;-4.4556,-4.6035,0;-2.013,-5.4952,0;-2.4802,9.4209,0;-1.0002,9.1804,0;0,-.5,0;-4.7953,-.4798,0;.4407,3.2546,0;-3.9407,-3.1898,0;-1.496,-4.0823,0;.4397,4.754,0;-3.4334,8.2636,0;-.4686,7.7729,0;-1.3001,.2469,0;-4.2883,.9313,0;1.3001,.2469,0;-3.8318,-1.6286,0;3.0411,3.2495,0;-3.3738,2.041,0;-3.8687,2.4517,0;-1.2473,3.0604,0;2.1673,1.7489,0;-5.0272,3.2609,0;

Duplicates CHEMBL5194549_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194549_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194549_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194549_s0.sdf

Formula	C₃₃H₂₃ClF₂N₄O₃S
MW	629.08
InChIKey	VFTRNEGLUGPGEU-ITJNHIRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.25
logP	8.6713
PSA	121.67
MR	168.724
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.8696
PM7_Total_Energy_ev	-7367.48314
PM7_Electronic_Energy_ev	-78139.48368
PM7_Dipole_Debye	7.81603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.207
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	470.94
PM7_COSMO_Volue_cubic_ang	713.9
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	8.207
PM7_Energy_Gap_ev	7.386
PM7_Global_Hardness_ev	3.693
PM7_Global_Softness_ev	0.27078256160303277
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-0.92325
PM7_Electrophilicity_ev	2.7587592743027347
OPENEYE_Name	(2~{R})-5-(2-chlorophenyl)sulfanyl-2-[6-(3,4-difluoroanilino)-2-pyridyl]-4-hydroxy-2-(6-phenoxy-2-pyridyl)-1,3-dihydropyridin-6-one
SMILES	c1ccc(cc1)Oc2cccc(n2)C3(CC(=C(C(=O)N3)Sc4ccccc4Cl)O)c5cccc(n5)Nc6ccc(c(c6)F)F
Canonical_SMILES	OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c1cccc(n1)Nc1ccc(c(c1)F)F)c1cccc(n1)Oc1ccccc1
InChI	1/C33H23ClF2N4O3S/c34-22-10-4-5-11-26(22)44-31-25(41)19-33(40-32(31)42,28-13-7-15-30(39-28)43-21-8-2-1-3-9-21)27-12-6-14-29(38-27)37-20-16-17-23(35)24(36)18-20/h1-18,41H,19H2,(H,37,38)(H,40,42)/f/h37,40H
InChI_3D	1S/C33H23ClF2N4O3S/c34-22-10-4-5-11-26(22)44-31-25(41)19-33(40-32(31)42,28-13-7-15-30(39-28)43-21-8-2-1-3-9-21)27-12-6-14-29(38-27)37-20-16-17-23(35)24(36)18-20/h1-18,41H,19H2,(H,37,38)(H,40,42)/t33-/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,6,7,9,10,13,12,14,15,16,17,8,11,18,32,19,20,24,21,22,30,23,25,26,27,28,29,31,33,44,41,42,37,34,35,36,39,38,40,43/E:(2,3)(8,9)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s2;d3;d8;s4;s5;d6;d7;s6;s7;;s8d18;d9s10;s11;s18d21;d12;d13s23;s14;s15;d16;d17;;d29;s29;s30;s25s26s32;d25s27;d26s28;s31s33;s19s27;d31;s30;s20s28;s21;s22;s23s29;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s32;s32;s36;s37;s39;/rC:-3.319,-5.2812,0;-3.9633,-4.5164,0;-2.3335,-5.1114,0;-2.3039,8.953,0;-1.3166,8.7934,0;;-4.3031,-.392,0;.8741,3.504,0;-3.6185,-3.5722,0;-1.9888,-4.1672,0;.8727,4.504,0;-2.9402,8.1816,0;-.9622,7.8527,0;-.8675,.4975,0;-3.9656,.5493,0;.8675,.4975,0;-3.661,-1.1587,0;2.6092,3.5014,0;1.7379,3.0001,0;-2.6295,-3.3928,0;1.744,5.0053,0;2.6167,4.5065,0;-2.5858,7.241,0;-1.595,7.0717,0;-.8675,1.5027,0;-2.9761,.7258,0;.8675,1.5027,0;-2.6714,-.9822,0;-3.0872,4.2516,0;-3.7225,3.4793,0;-2.0961,4.0839,0;-3.3767,2.541,0;-2.3856,2.3732,0;0,2.0104,0;-2.3239,-.039,0;-1.7403,3.1438,0;1.735,2.0001,0;-1.4609,4.8562,0;-4.7085,3.6462,0;-2.0294,-1.7489,0;1.7425,6.0053,0;3.4834,5.0053,0;-3.6994,5.891,0;-1.2424,6.136,0;-3.4905,-5.7509,0;-4.4556,-4.6035,0;-2.013,-5.4952,0;-2.4802,9.4209,0;-1.0002,9.1804,0;0,-.5,0;-4.7953,-.4798,0;.4407,3.2546,0;-3.9407,-3.1898,0;-1.496,-4.0823,0;.4397,4.754,0;-3.4334,8.2636,0;-.4686,7.7729,0;-1.3001,.2469,0;-4.2883,.9313,0;1.3001,.2469,0;-3.8318,-1.6286,0;3.0411,3.2495,0;-3.3738,2.041,0;-3.8687,2.4517,0;-1.2473,3.0604,0;2.1673,1.7489,0;-5.0272,3.2609,0;
Duplicates	CHEMBL5194549_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194549_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194549_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194549_s0.sdf