CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195083 (2537754)

Formula C₂₁H₂₂FN₅O₄S

MW 459.5

InChIKey CRXLTFMRKJYPQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 2.7504

PSA 115.66

MR 118.3

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.07629

PM7_Total_Energy_ev -5629.14289

PM7_Electronic_Energy_ev -44910.33271

PM7_Dipole_Debye 4.61367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 447.23

PM7_COSMO_Volue_cubic_ang 509.2

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -5.437

PM7_Electronigativity_ev 5.437

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 3.4517712517515178

OPENEYE_Name 2-[[3-(4-fluorophenyl)-5-methyl-triazol-4-yl]methoxy]-6-(2-methylsulfonylethyl)-7,8-dihydro-1,6-naphthyridin-5-one

SMILES c1cc(nc2c1C(=O)N(CC2)CCS(=O)(=O)C)OCc3c(nnn3c4ccc(cc4)F)C

Canonical_SMILES Fc1ccc(cc1)n1nnc(c1COc1ccc2c(n1)CCN(C2=O)CCS(=O)(=O)C)C

InChI 1/C21H22FN5O4S/c1-14-19(27(25-24-14)16-5-3-15(22)4-6-16)13-31-20-8-7-17-18(23-20)9-10-26(21(17)28)11-12-32(2,29)30/h3-8H,9-13H2,1-2H3

InChI_3D 1S/C21H22FN5O4S/c1-14-19(27(25-24-14)16-5-3-15(22)4-6-16)13-31-20-8-7-17-18(23-20)9-10-26(21(17)28)11-12-32(2,29)30/h3-8H,9-13H2,1-2H3

AuxInfo 1/0/N:17,18,4,5,2,3,1,6,15,16,20,21,19,11,9,8,7,10,12,13,14,31,22,23,24,26,25,27,28,29,30,32/E:(3,4)(5,6)(29,30)/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;d7;;d11;s6;s7;s10;s15;s11;;s12;;s20;s10d13;s11;d23;s8s12s24;s14s16s20;d14;;;s13s19;s9;s18s21d28d29;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-.8766,-.498,0;2.9843,2.547,0;4.6798,2.1791,0;3.1974,3.5294,0;4.8929,3.1615,0;;-1.7434,.0073,0;3.7265,1.8769,0;4.1528,3.8416,0;-1.7391,1.0162,0;2.6959,-.5004,0;2.5997,.4948,0;.0043,1.0087,0;-2.6098,-.492,0;-2.6098,1.5258,0;-3.4805,1.0162,0;1.948,-1.1643,0;-6.9417,-1.9978,0;1.7363,.9995,0;-4.3458,-.494,0;-5.2111,-.9952,0;-.868,1.5198,0;3.6743,-.7143,0;4.1821,.149,0;3.5145,.8996,0;-3.4805,.0073,0;-2.6087,-1.492,0;-5.5751,-2.3618,0;-6.5776,-.6312,0;.873,1.5041,0;4.3649,4.8189,0;-6.0764,-1.4965,0;-.8794,-.998,0;2.5083,2.3938,0;5.0495,1.8425,0;2.8262,3.8644,0;5.3696,3.3126,0;.4316,-.2524,0;-2.9319,1.9082,0;-2.2876,1.9082,0;-3.9727,.9284,0;-3.6534,1.4854,0;1.6161,-.7904,0;2.28,-1.5382,0;1.5741,-1.4963,0;-7.1923,-1.5651,0;-6.691,-2.4304,0;-7.3743,-2.2484,0;1.9886,1.4311,0;1.484,.5678,0;-4.5964,-.0613,0;-4.0952,-.9266,0;-5.4617,-.5626,0;-4.9604,-1.4279,0;

Duplicates CHEMBL5195083

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195083.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195083.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195083.sdf

Formula	C₂₁H₂₂FN₅O₄S
MW	459.5
InChIKey	CRXLTFMRKJYPQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	2.7504
PSA	115.66
MR	118.3
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.07629
PM7_Total_Energy_ev	-5629.14289
PM7_Electronic_Energy_ev	-44910.33271
PM7_Dipole_Debye	4.61367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	447.23
PM7_COSMO_Volue_cubic_ang	509.2
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-5.437
PM7_Electronigativity_ev	5.437
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	3.4517712517515178
OPENEYE_Name	2-[[3-(4-fluorophenyl)-5-methyl-triazol-4-yl]methoxy]-6-(2-methylsulfonylethyl)-7,8-dihydro-1,6-naphthyridin-5-one
SMILES	c1cc(nc2c1C(=O)N(CC2)CCS(=O)(=O)C)OCc3c(nnn3c4ccc(cc4)F)C
Canonical_SMILES	Fc1ccc(cc1)n1nnc(c1COc1ccc2c(n1)CCN(C2=O)CCS(=O)(=O)C)C
InChI	1/C21H22FN5O4S/c1-14-19(27(25-24-14)16-5-3-15(22)4-6-16)13-31-20-8-7-17-18(23-20)9-10-26(21(17)28)11-12-32(2,29)30/h3-8H,9-13H2,1-2H3
InChI_3D	1S/C21H22FN5O4S/c1-14-19(27(25-24-14)16-5-3-15(22)4-6-16)13-31-20-8-7-17-18(23-20)9-10-26(21(17)28)11-12-32(2,29)30/h3-8H,9-13H2,1-2H3
AuxInfo	1/0/N:17,18,4,5,2,3,1,6,15,16,20,21,19,11,9,8,7,10,12,13,14,31,22,23,24,26,25,27,28,29,30,32/E:(3,4)(5,6)(29,30)/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;d7;;d11;s6;s7;s10;s15;s11;;s12;;s20;s10d13;s11;d23;s8s12s24;s14s16s20;d14;;;s13s19;s9;s18s21d28d29;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-.8766,-.498,0;2.9843,2.547,0;4.6798,2.1791,0;3.1974,3.5294,0;4.8929,3.1615,0;;-1.7434,.0073,0;3.7265,1.8769,0;4.1528,3.8416,0;-1.7391,1.0162,0;2.6959,-.5004,0;2.5997,.4948,0;.0043,1.0087,0;-2.6098,-.492,0;-2.6098,1.5258,0;-3.4805,1.0162,0;1.948,-1.1643,0;-6.9417,-1.9978,0;1.7363,.9995,0;-4.3458,-.494,0;-5.2111,-.9952,0;-.868,1.5198,0;3.6743,-.7143,0;4.1821,.149,0;3.5145,.8996,0;-3.4805,.0073,0;-2.6087,-1.492,0;-5.5751,-2.3618,0;-6.5776,-.6312,0;.873,1.5041,0;4.3649,4.8189,0;-6.0764,-1.4965,0;-.8794,-.998,0;2.5083,2.3938,0;5.0495,1.8425,0;2.8262,3.8644,0;5.3696,3.3126,0;.4316,-.2524,0;-2.9319,1.9082,0;-2.2876,1.9082,0;-3.9727,.9284,0;-3.6534,1.4854,0;1.6161,-.7904,0;2.28,-1.5382,0;1.5741,-1.4963,0;-7.1923,-1.5651,0;-6.691,-2.4304,0;-7.3743,-2.2484,0;1.9886,1.4311,0;1.484,.5678,0;-4.5964,-.0613,0;-4.0952,-.9266,0;-5.4617,-.5626,0;-4.9604,-1.4279,0;
Duplicates	CHEMBL5195083
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195083.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195083.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195083.sdf