CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192931 (2535379)

Formula C₂₁H₂₄FN₃O₃S

MW 417.5

InChIKey DAFDWROROCBUNJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 4.5254

PSA 104.48

MR 110.873

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.36837

PM7_Total_Energy_ev -4989.3353

PM7_Electronic_Energy_ev -39113.37093

PM7_Dipole_Debye 4.45387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 430.08

PM7_COSMO_Volue_cubic_ang 483.34

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 3.3208311501178938

OPENEYE_Name 7-fluoro-~{N}-[4-(2-methoxyethoxy)cyclohexyl]-6-thiazol-5-yl-1~{H}-indole-4-carboxamide

SMILES c1c[nH]c2c1c(cc(c2F)c3cncs3)C(=O)NC4CCC(CC4)OCCOC

Canonical_SMILES COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(c2cncs2)c(c2c1cc[nH]2)F

InChI 1/C21H24FN3O3S/c1-27-8-9-28-14-4-2-13(3-5-14)25-21(26)16-10-17(18-11-23-12-29-18)19(22)20-15(16)6-7-24-20/h6-7,10-14,24H,2-5,8-9H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H24FN3O3S/c1-27-8-9-28-14-4-2-13(3-5-14)25-21(26)16-10-17(18-11-23-12-29-18)19(22)20-15(16)6-7-24-20/h6-7,10-14,24H,2-5,8-9H2,1H3,(H,25,26)/t13-,14-

AuxInfo 1/1/N:19,13,14,15,16,1,4,21,20,2,3,5,17,18,6,8,7,11,10,9,12,28,22,23,24,25,27,26,29/E:(2,3)(4,5)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1;d2;s2d6;s6;s7d9;d3s7;s8;;;s13;s14;s13s14;s15s16;;;s20;s3d5;s4s9;s12s17;d12;s18s20;s19s21;s10;s5s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;/rC:2.6938,-.3125,0;;-.9719,2.4978,0;3.2858,.5023,0;-2.4526,1.8359,0;1.736,-.0012,0;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;.868,1.5138,0;-.8675,1.5032,0;.8675,-1.4978,0;1.3862,-4.6865,0;2.7169,-3.5732,0;2.0312,-5.4575,0;3.3619,-4.3442,0;1.7323,-3.7483,0;3.0223,-5.2902,0;3.0024,-11.0402,0;3.0128,-8.0402,0;3.0093,-9.0402,0;-1.952,2.7035,0;2.6938,1.3169,0;1.7332,-1.9983,0;.0012,-1.9973,0;3.0163,-7.0402,0;3.0059,-10.0402,0;.868,2.5138,0;-1.7788,1.0909,0;2.8483,-.788,0;-.4327,-.2506,0;-.6008,2.8328,0;3.7858,.5023,0;-2.9498,1.783,0;.954,-4.435,0;1.0638,-5.0687,0;3.1501,-3.3234,0;2.5457,-3.1034,0;1.5973,-5.706,0;2.1996,-5.9282,0;3.7955,-4.5931,0;3.6831,-3.961,0;1.2401,-3.6602,0;3.5147,-5.3768,0;3.5024,-11.0419,0;2.5024,-11.0385,0;3.0007,-11.5402,0;2.5128,-8.0385,0;3.5128,-8.0419,0;3.5093,-9.0419,0;2.5093,-9.0385,0;2.8483,1.7924,0;2.1664,-1.7485,0;

Duplicates CHEMBL5192931

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192931.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192931.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192931.sdf

Formula	C₂₁H₂₄FN₃O₃S
MW	417.5
InChIKey	DAFDWROROCBUNJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	4.5254
PSA	104.48
MR	110.873
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.36837
PM7_Total_Energy_ev	-4989.3353
PM7_Electronic_Energy_ev	-39113.37093
PM7_Dipole_Debye	4.45387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	430.08
PM7_COSMO_Volue_cubic_ang	483.34
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	3.3208311501178938
OPENEYE_Name	7-fluoro-~{N}-[4-(2-methoxyethoxy)cyclohexyl]-6-thiazol-5-yl-1~{H}-indole-4-carboxamide
SMILES	c1c[nH]c2c1c(cc(c2F)c3cncs3)C(=O)NC4CCC(CC4)OCCOC
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(c2cncs2)c(c2c1cc[nH]2)F
InChI	1/C21H24FN3O3S/c1-27-8-9-28-14-4-2-13(3-5-14)25-21(26)16-10-17(18-11-23-12-29-18)19(22)20-15(16)6-7-24-20/h6-7,10-14,24H,2-5,8-9H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H24FN3O3S/c1-27-8-9-28-14-4-2-13(3-5-14)25-21(26)16-10-17(18-11-23-12-29-18)19(22)20-15(16)6-7-24-20/h6-7,10-14,24H,2-5,8-9H2,1H3,(H,25,26)/t13-,14-
AuxInfo	1/1/N:19,13,14,15,16,1,4,21,20,2,3,5,17,18,6,8,7,11,10,9,12,28,22,23,24,25,27,26,29/E:(2,3)(4,5)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1;d2;s2d6;s6;s7d9;d3s7;s8;;;s13;s14;s13s14;s15s16;;;s20;s3d5;s4s9;s12s17;d12;s18s20;s19s21;s10;s5s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;/rC:2.6938,-.3125,0;;-.9719,2.4978,0;3.2858,.5023,0;-2.4526,1.8359,0;1.736,-.0012,0;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;.868,1.5138,0;-.8675,1.5032,0;.8675,-1.4978,0;1.3862,-4.6865,0;2.7169,-3.5732,0;2.0312,-5.4575,0;3.3619,-4.3442,0;1.7323,-3.7483,0;3.0223,-5.2902,0;3.0024,-11.0402,0;3.0128,-8.0402,0;3.0093,-9.0402,0;-1.952,2.7035,0;2.6938,1.3169,0;1.7332,-1.9983,0;.0012,-1.9973,0;3.0163,-7.0402,0;3.0059,-10.0402,0;.868,2.5138,0;-1.7788,1.0909,0;2.8483,-.788,0;-.4327,-.2506,0;-.6008,2.8328,0;3.7858,.5023,0;-2.9498,1.783,0;.954,-4.435,0;1.0638,-5.0687,0;3.1501,-3.3234,0;2.5457,-3.1034,0;1.5973,-5.706,0;2.1996,-5.9282,0;3.7955,-4.5931,0;3.6831,-3.961,0;1.2401,-3.6602,0;3.5147,-5.3768,0;3.5024,-11.0419,0;2.5024,-11.0385,0;3.0007,-11.5402,0;2.5128,-8.0385,0;3.5128,-8.0419,0;3.5093,-9.0419,0;2.5093,-9.0385,0;2.8483,1.7924,0;2.1664,-1.7485,0;
Duplicates	CHEMBL5192931
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192931.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192931.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192931.sdf