CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185237_s0 (2526999)

Formula C₃₂H₂₈ClFN₄O₃S

MW 603.11

InChIKey STTRGQJCPTZPBM-YESWCKIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.79

logP 7.2465

PSA 112.02

MR 170.182

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.43851

PM7_Total_Energy_ev -6847.0707

PM7_Electronic_Energy_ev -70226.43405

PM7_Dipole_Debye 8.28631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.139

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 507.17

PM7_COSMO_Volue_cubic_ang 692.74

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.139

PM7_Energy_Gap_ev 7.536

PM7_Global_Hardness_ev 3.768

PM7_Global_Softness_ev 0.2653927813163482

PM7_Chemical_Potential_ev -4.371

PM7_Electronigativity_ev 4.371

PM7_Back_Donation_Energy_ev -0.942

PM7_Electrophilicity_ev 2.535249601910828

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

SMILES c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccc(cc3)N4CCOCC4)c5cccc(n5)Nc6ccc(cc6)F)O)Cl

Canonical_SMILES Fc1ccc(cc1)Nc1cccc(n1)[C@@]1(CC(=C(C(=O)N1)Sc1ccccc1Cl)O)c1ccc(cc1)N1CCOCC1

InChI 1/C32H28ClFN4O3S/c33-25-4-1-2-5-27(25)42-30-26(39)20-32(37-31(30)40,21-8-14-24(15-9-21)38-16-18-41-19-17-38)28-6-3-7-29(36-28)35-23-12-10-22(34)11-13-23/h1-15,39H,16-20H2,(H,35,36)(H,37,40)/f/h35,37H

InChI_3D 1S/C32H28ClFN4O3S/c33-25-4-1-2-5-27(25)42-30-26(39)20-32(37-31(30)40,21-8-14-24(15-9-21)38-16-18-41-19-17-38)28-6-3-7-29(36-28)35-23-12-10-22(34)11-13-23/h1-15,39H,16-20H2,(H,35,36)(H,37,40)/t32-/m1/s1

AuxInfo 1/1/N:2,1,3,13,12,14,15,4,5,10,11,8,9,6,7,28,29,30,31,27,16,19,18,17,21,25,20,22,23,24,26,32,42,40,36,33,34,35,39,37,38,41/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;;;d8;s9;s1;s2;d3;s3;s4d5;s6d7;s8d9;s10d11;d12;d13s20;s14;d15;;d24;s24;s25;;;s28;s29;s16s22s27;d22s23;s26s32;s17s28s29;s18s23;d26;s30s31;s25;s19;s20s24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s36;s39;/rC:-8.8488,3.609,0;-8.5183,4.5529,0;;-1.6077,4.6533,0;-.2776,3.5394,0;-.9624,5.424,0;.3678,4.31,0;4.114,1.6206,0;3.2421,.1207,0;4.9831,1.1155,0;4.1111,-.3845,0;-8.2011,2.8471,0;-7.5301,4.7366,0;-.8675,.4975,0;.8675,.4975,0;-1.2621,3.7149,0;.0287,5.2562,0;3.248,1.1207,0;4.986,.1103,0;-7.2129,3.0309,0;-6.8723,3.9766,0;-.8675,1.5027,0;.8675,1.5027,0;-4.358,2.0123,0;-3.7093,1.2513,0;-4.0189,2.9586,0;-2.7248,1.427,0;.325,6.9613,0;1.6552,5.8474,0;.9704,7.732,0;2.3006,6.618,0;-2.3856,2.3732,0;0,2.0104,0;-3.031,3.1438,0;.6707,6.0229,0;1.735,2.0001,0;-4.6677,3.7196,0;1.9615,7.5642,0;-4.0466,.31,0;5.8506,-.3922,0;-6.0795,1.6975,0;-5.8892,4.1594,0;-9.3404,3.5176,0;-8.8438,4.9324,0;0,-.5,0;-2.1004,4.7389,0;-.1068,3.0694,0;-1.1352,5.8931,0;.86,4.2222,0;4.1148,2.1206,0;2.808,-.1274,0;5.4161,1.3655,0;4.1082,-.8845,0;-8.3684,2.3759,0;-7.3648,5.2085,0;-1.3001,.2469,0;1.3001,.2469,0;-2.232,1.3421,0;-2.7233,.927,0;-.1072,6.71,0;.0029,7.3437,0;2.0882,5.5974,0;1.4838,5.3777,0;.5367,7.9807,0;1.1391,8.2026,0;2.7343,6.8668,0;2.6216,6.2347,0;-2.8623,3.6145,0;1.7365,2.5001,0;-3.7234,-.0715,0;

Duplicates CHEMBL5185237_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185237_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185237_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185237_s0.sdf

Formula	C₃₂H₂₈ClFN₄O₃S
MW	603.11
InChIKey	STTRGQJCPTZPBM-YESWCKIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.79
logP	7.2465
PSA	112.02
MR	170.182
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.43851
PM7_Total_Energy_ev	-6847.0707
PM7_Electronic_Energy_ev	-70226.43405
PM7_Dipole_Debye	8.28631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.139
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	507.17
PM7_COSMO_Volue_cubic_ang	692.74
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.139
PM7_Energy_Gap_ev	7.536
PM7_Global_Hardness_ev	3.768
PM7_Global_Softness_ev	0.2653927813163482
PM7_Chemical_Potential_ev	-4.371
PM7_Electronigativity_ev	4.371
PM7_Back_Donation_Energy_ev	-0.942
PM7_Electrophilicity_ev	2.535249601910828
OPENEYE_Name	(2~{R})-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridyl]-4-hydroxy-2-(4-morpholinophenyl)-1,3-dihydropyridin-6-one
SMILES	c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccc(cc3)N4CCOCC4)c5cccc(n5)Nc6ccc(cc6)F)O)Cl
Canonical_SMILES	Fc1ccc(cc1)Nc1cccc(n1)[C@@]1(CC(=C(C(=O)N1)Sc1ccccc1Cl)O)c1ccc(cc1)N1CCOCC1
InChI	1/C32H28ClFN4O3S/c33-25-4-1-2-5-27(25)42-30-26(39)20-32(37-31(30)40,21-8-14-24(15-9-21)38-16-18-41-19-17-38)28-6-3-7-29(36-28)35-23-12-10-22(34)11-13-23/h1-15,39H,16-20H2,(H,35,36)(H,37,40)/f/h35,37H
InChI_3D	1S/C32H28ClFN4O3S/c33-25-4-1-2-5-27(25)42-30-26(39)20-32(37-31(30)40,21-8-14-24(15-9-21)38-16-18-41-19-17-38)28-6-3-7-29(36-28)35-23-12-10-22(34)11-13-23/h1-15,39H,16-20H2,(H,35,36)(H,37,40)/t32-/m1/s1
AuxInfo	1/1/N:2,1,3,13,12,14,15,4,5,10,11,8,9,6,7,28,29,30,31,27,16,19,18,17,21,25,20,22,23,24,26,32,42,40,36,33,34,35,39,37,38,41/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;;;d8;s9;s1;s2;d3;s3;s4d5;s6d7;s8d9;s10d11;d12;d13s20;s14;d15;;d24;s24;s25;;;s28;s29;s16s22s27;d22s23;s26s32;s17s28s29;s18s23;d26;s30s31;s25;s19;s20s24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s36;s39;/rC:-8.8488,3.609,0;-8.5183,4.5529,0;;-1.6077,4.6533,0;-.2776,3.5394,0;-.9624,5.424,0;.3678,4.31,0;4.114,1.6206,0;3.2421,.1207,0;4.9831,1.1155,0;4.1111,-.3845,0;-8.2011,2.8471,0;-7.5301,4.7366,0;-.8675,.4975,0;.8675,.4975,0;-1.2621,3.7149,0;.0287,5.2562,0;3.248,1.1207,0;4.986,.1103,0;-7.2129,3.0309,0;-6.8723,3.9766,0;-.8675,1.5027,0;.8675,1.5027,0;-4.358,2.0123,0;-3.7093,1.2513,0;-4.0189,2.9586,0;-2.7248,1.427,0;.325,6.9613,0;1.6552,5.8474,0;.9704,7.732,0;2.3006,6.618,0;-2.3856,2.3732,0;0,2.0104,0;-3.031,3.1438,0;.6707,6.0229,0;1.735,2.0001,0;-4.6677,3.7196,0;1.9615,7.5642,0;-4.0466,.31,0;5.8506,-.3922,0;-6.0795,1.6975,0;-5.8892,4.1594,0;-9.3404,3.5176,0;-8.8438,4.9324,0;0,-.5,0;-2.1004,4.7389,0;-.1068,3.0694,0;-1.1352,5.8931,0;.86,4.2222,0;4.1148,2.1206,0;2.808,-.1274,0;5.4161,1.3655,0;4.1082,-.8845,0;-8.3684,2.3759,0;-7.3648,5.2085,0;-1.3001,.2469,0;1.3001,.2469,0;-2.232,1.3421,0;-2.7233,.927,0;-.1072,6.71,0;.0029,7.3437,0;2.0882,5.5974,0;1.4838,5.3777,0;.5367,7.9807,0;1.1391,8.2026,0;2.7343,6.8668,0;2.6216,6.2347,0;-2.8623,3.6145,0;1.7365,2.5001,0;-3.7234,-.0715,0;
Duplicates	CHEMBL5185237_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185237_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185237_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185237_s0.sdf