CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12556 (10326)

Formula C₂₂H₂₁ClFN₃O₃S

MW 461.94

InChIKey LCVIRAZGMYMNNT-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 5.7823

PSA 112.58

MR 118.447

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.71942

PM7_Total_Energy_ev -5338.71218

PM7_Electronic_Energy_ev -45115.62092

PM7_Dipole_Debye 4.98268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 417.81

PM7_COSMO_Volue_cubic_ang 509.68

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 3.0617968929437285

OPENEYE_Name 4-(3-chloro-2-fluoro-phenoxy)-1-[[6-(thiazol-2-ylamino)-2-pyridyl]methyl]cyclohexanecarboxylic acid

SMILES c1cc(c(c(c1)Cl)F)OC2CCC(CC2)(C(=O)O)Cc3cccc(n3)Nc4nccs4

Canonical_SMILES OC(=O)[C@@]1(CC[C@H](CC1)Oc1cccc(c1F)Cl)Cc1cccc(n1)Nc1nccs1

InChI 1/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/f/h27-28H

InChI_3D 1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-

AuxInfo 1/1/N:2,1,5,4,3,6,16,17,18,19,7,8,22,12,20,11,9,13,10,15,14,21,31,29,23,24,25,26,27,28,30/E:(7,8)(9,10)(28,29)/F:2,1,5,4,3,6,16,17,18,19,7,8,22,12,20,11,9,13,10,15,14,21,31,29,23,24,25,27,26,28,30/E:(7,8)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d9;d4s10;s5;d6;;;;;s16;s17;s16s17;s15s18s19;s12s21;s7d14;d12s13;s13s14;d15;s15;s9s20;s10;s8s14;s11;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s25;s27;/rC:-8.9634,.7344,0;;-7.9772,.5689,0;-9.3123,1.6771,0;-.8675,.4975,0;.8675,.4975,0;1.2409,4.5439,0;2.2409,4.5397,0;-7.3363,1.3366,0;-7.6852,2.2793,0;-8.675,2.4543,0;-.8675,1.5027,0;.8675,1.5027,0;1.7379,3.0001,0;-2.1375,4.219,0;-4.8966,3.4542,0;-4.5869,1.7471,0;-3.9075,3.6336,0;-3.5978,1.9265,0;-5.2312,2.5118,0;-3.2531,2.8707,0;-1.735,2.0001,0;.9299,3.592,0;0,2.0104,0;1.735,2.0001,0;-1.1515,4.0521,0;-2.486,5.1563,0;-6.3508,1.1668,0;-7.0443,3.0469,0;2.5517,3.5889,0;-9.0221,3.3922,0;-9.2822,.3492,0;0,-.5,0;-7.8036,.1,0;-9.8054,1.7598,0;-1.3001,.2469,0;1.3001,.2469,0;.9482,4.9493,0;2.5353,4.9438,0;-5.3895,3.5377,0;-4.8995,3.9542,0;-4.414,1.2779,0;-5.0191,1.4958,0;-4.0817,4.1023,0;-3.4767,3.8874,0;-3.1053,1.8401,0;-3.5964,1.4265,0;-5.6657,2.7593,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.1673,1.7489,0;-2.1672,5.5415,0;

Duplicates DB12556

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12556.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12556.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12556.sdf

Formula	C₂₂H₂₁ClFN₃O₃S
MW	461.94
InChIKey	LCVIRAZGMYMNNT-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	5.7823
PSA	112.58
MR	118.447
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.71942
PM7_Total_Energy_ev	-5338.71218
PM7_Electronic_Energy_ev	-45115.62092
PM7_Dipole_Debye	4.98268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	417.81
PM7_COSMO_Volue_cubic_ang	509.68
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	3.0617968929437285
OPENEYE_Name	4-(3-chloro-2-fluoro-phenoxy)-1-[[6-(thiazol-2-ylamino)-2-pyridyl]methyl]cyclohexanecarboxylic acid
SMILES	c1cc(c(c(c1)Cl)F)OC2CCC(CC2)(C(=O)O)Cc3cccc(n3)Nc4nccs4
Canonical_SMILES	OC(=O)[C@@]1(CC[C@H](CC1)Oc1cccc(c1F)Cl)Cc1cccc(n1)Nc1nccs1
InChI	1/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/f/h27-28H
InChI_3D	1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-
AuxInfo	1/1/N:2,1,5,4,3,6,16,17,18,19,7,8,22,12,20,11,9,13,10,15,14,21,31,29,23,24,25,26,27,28,30/E:(7,8)(9,10)(28,29)/F:2,1,5,4,3,6,16,17,18,19,7,8,22,12,20,11,9,13,10,15,14,21,31,29,23,24,25,27,26,28,30/E:(7,8)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d9;d4s10;s5;d6;;;;;s16;s17;s16s17;s15s18s19;s12s21;s7d14;d12s13;s13s14;d15;s15;s9s20;s10;s8s14;s11;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s25;s27;/rC:-8.9634,.7344,0;;-7.9772,.5689,0;-9.3123,1.6771,0;-.8675,.4975,0;.8675,.4975,0;1.2409,4.5439,0;2.2409,4.5397,0;-7.3363,1.3366,0;-7.6852,2.2793,0;-8.675,2.4543,0;-.8675,1.5027,0;.8675,1.5027,0;1.7379,3.0001,0;-2.1375,4.219,0;-4.8966,3.4542,0;-4.5869,1.7471,0;-3.9075,3.6336,0;-3.5978,1.9265,0;-5.2312,2.5118,0;-3.2531,2.8707,0;-1.735,2.0001,0;.9299,3.592,0;0,2.0104,0;1.735,2.0001,0;-1.1515,4.0521,0;-2.486,5.1563,0;-6.3508,1.1668,0;-7.0443,3.0469,0;2.5517,3.5889,0;-9.0221,3.3922,0;-9.2822,.3492,0;0,-.5,0;-7.8036,.1,0;-9.8054,1.7598,0;-1.3001,.2469,0;1.3001,.2469,0;.9482,4.9493,0;2.5353,4.9438,0;-5.3895,3.5377,0;-4.8995,3.9542,0;-4.414,1.2779,0;-5.0191,1.4958,0;-4.0817,4.1023,0;-3.4767,3.8874,0;-3.1053,1.8401,0;-3.5964,1.4265,0;-5.6657,2.7593,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.1673,1.7489,0;-2.1672,5.5415,0;
Duplicates	DB12556
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12556.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12556.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12556.sdf