CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199140 (2542082)

Formula C₂₁H₂₂FN₅O₂

MW 395.44

InChIKey TWPMNPAALDJMPK-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.9214

PSA 73.14

MR 109.114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.27795

PM7_Total_Energy_ev -4862.00637

PM7_Electronic_Energy_ev -38171.43431

PM7_Dipole_Debye 4.69309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 409.58

PM7_COSMO_Volue_cubic_ang 460.21

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -5.2405

PM7_Electronigativity_ev 5.2405

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 3.282280417114856

OPENEYE_Name 1-[2-[[3-(4-fluorophenyl)-5-methyl-triazol-4-yl]methoxy]-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]propan-1-one

SMILES c1cc(nc2c1CN(CC2)C(=O)CC)OCc3c(nnn3c4ccc(cc4)F)C

Canonical_SMILES CCC(=O)N1CCc2c(C1)ccc(n2)OCc1c(C)nnn1c1ccc(cc1)F

InChI 1/C21H22FN5O2/c1-3-21(28)26-11-10-18-15(12-26)4-9-20(23-18)29-13-19-14(2)24-25-27(19)17-7-5-16(22)6-8-17/h4-9H,3,10-13H2,1-2H3

InChI_3D 1S/C21H22FN5O2/c1-3-21(28)26-11-10-18-15(12-26)4-9-20(23-18)29-13-19-14(2)24-25-27(19)17-7-5-16(22)6-8-17/h4-9H,3,10-13H2,1-2H3

AuxInfo 1/0/N:19,18,21,1,4,5,2,3,6,16,17,15,20,11,7,9,8,10,12,13,14,29,22,23,24,26,25,27,28/E:(5,6)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;d7;;d11;s6;;s7;s10;s16;s11;;s12;s14s19;s10d13;s11;d23;s8s12s24;s14s15s17;d14;s13s20;s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;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;-4.3458,-.494,0;-2.6098,-.492,0;-2.6098,1.5258,0;-3.4805,1.0162,0;1.948,-1.1643,0;-4.3429,-2.494,0;1.7363,.9995,0;-4.3443,-1.494,0;-.868,1.5198,0;3.6743,-.7143,0;4.1821,.149,0;3.5145,.8996,0;-3.4805,.0073,0;-5.2125,.0048,0;.873,1.5041,0;4.3649,4.8189,0;-.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;-2.2882,-.8749,0;-2.9305,-.8756,0;-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;-3.8429,-2.4932,0;-4.8429,-2.4947,0;-4.3421,-2.994,0;1.9886,1.4311,0;1.484,.5678,0;-3.8443,-1.4932,0;-4.8443,-1.4947,0;

Duplicates CHEMBL5199140

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199140.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199140.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199140.sdf

Formula	C₂₁H₂₂FN₅O₂
MW	395.44
InChIKey	TWPMNPAALDJMPK-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.9214
PSA	73.14
MR	109.114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.27795
PM7_Total_Energy_ev	-4862.00637
PM7_Electronic_Energy_ev	-38171.43431
PM7_Dipole_Debye	4.69309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	409.58
PM7_COSMO_Volue_cubic_ang	460.21
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-5.2405
PM7_Electronigativity_ev	5.2405
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	3.282280417114856
OPENEYE_Name	1-[2-[[3-(4-fluorophenyl)-5-methyl-triazol-4-yl]methoxy]-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]propan-1-one
SMILES	c1cc(nc2c1CN(CC2)C(=O)CC)OCc3c(nnn3c4ccc(cc4)F)C
Canonical_SMILES	CCC(=O)N1CCc2c(C1)ccc(n2)OCc1c(C)nnn1c1ccc(cc1)F
InChI	1/C21H22FN5O2/c1-3-21(28)26-11-10-18-15(12-26)4-9-20(23-18)29-13-19-14(2)24-25-27(19)17-7-5-16(22)6-8-17/h4-9H,3,10-13H2,1-2H3
InChI_3D	1S/C21H22FN5O2/c1-3-21(28)26-11-10-18-15(12-26)4-9-20(23-18)29-13-19-14(2)24-25-27(19)17-7-5-16(22)6-8-17/h4-9H,3,10-13H2,1-2H3
AuxInfo	1/0/N:19,18,21,1,4,5,2,3,6,16,17,15,20,11,7,9,8,10,12,13,14,29,22,23,24,26,25,27,28/E:(5,6)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;d7;;d11;s6;;s7;s10;s16;s11;;s12;s14s19;s10d13;s11;d23;s8s12s24;s14s15s17;d14;s13s20;s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;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;-4.3458,-.494,0;-2.6098,-.492,0;-2.6098,1.5258,0;-3.4805,1.0162,0;1.948,-1.1643,0;-4.3429,-2.494,0;1.7363,.9995,0;-4.3443,-1.494,0;-.868,1.5198,0;3.6743,-.7143,0;4.1821,.149,0;3.5145,.8996,0;-3.4805,.0073,0;-5.2125,.0048,0;.873,1.5041,0;4.3649,4.8189,0;-.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;-2.2882,-.8749,0;-2.9305,-.8756,0;-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;-3.8429,-2.4932,0;-4.8429,-2.4947,0;-4.3421,-2.994,0;1.9886,1.4311,0;1.484,.5678,0;-3.8443,-1.4932,0;-4.8443,-1.4947,0;
Duplicates	CHEMBL5199140
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199140.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199140.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199140.sdf