CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16936_p0 (13218)

Formula C₁₉H₂₁ClF₂N₄O

MW 394.85

InChIKey WAAXKNFGOFTGLP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.6404

PSA 58.12

MR 103.077

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.88601

PM7_Total_Energy_ev -4855.48577

PM7_Electronic_Energy_ev -35419.45784

PM7_Dipole_Debye 6.87638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 397.42

PM7_COSMO_Volue_cubic_ang 446.99

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -5.1245

PM7_Electronigativity_ev 5.1245

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 3.0674571019740684

OPENEYE_Name (3-chloro-4-fluoro-phenyl)-[4-fluoro-4-[[(5-methylpyrimidin-2-yl)methylamino]methyl]-1-piperidyl]methanone

SMILES c1cc(c(cc1C(=O)N2CCC(CC2)(CNCc3ncc(cn3)C)F)Cl)F

Canonical_SMILES Cc1cnc(nc1)CNCC1(F)CCN(CC1)C(=O)c1ccc(c(c1)Cl)F

InChI 1/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3

InChI_3D 1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3

AuxInfo 1/0/N:17,1,2,12,13,14,15,3,4,5,18,19,7,6,9,8,10,11,16,27,25,26,23,20,21,22,24/E:(4,5)(6,7)(9,10)(24,25)/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOFFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;;s6;;;s12;s13;s12s13;s7;s10;s16;s4d10;d5s10;s11s14s15;s18s19;d11;s8;s16;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s23;/rC:7.7854,7.5092,0;8.7706,7.3379,0;7.4833,5.8005,0;0,1.0051,0;.8674,-.4976,0;7.14,6.7453,0;;9.114,6.3932,0;8.4721,5.6197,0;1.7348,1.0051,0;5.4172,7.0525,0;3.1347,5.6895,0;4.4617,4.5717,0;3.7823,6.4582,0;5.1093,5.3405,0;3.4777,4.7501,0;-.8653,-.5012,0;2.6023,1.5026,0;3.4726,3.0001,0;.8674,1.5126,0;1.7348,0,0;4.7729,6.2876,0;3.4697,2.0001,0;5.0769,7.9928,0;10.0992,6.2219,0;2.4927,4.5774,0;8.8137,4.6798,0;7.6146,7.9791,0;9.0917,7.7212,0;7.1606,5.4186,0;-.4337,1.2538,0;.8674,-.9976,0;2.7017,5.4395,0;2.8137,6.0728,0;4.894,4.3204,0;4.2889,4.1025,0;3.3493,6.7082,0;3.9524,6.9284,0;5.5437,5.5879,0;5.4292,4.9562,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.3535,1.9363,0;2.851,1.0689,0;3.9726,2.9986,0;2.9726,3.0015,0;3.902,1.7488,0;

Duplicates DB16936_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16936_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16936_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16936_p0.sdf

Formula	C₁₉H₂₁ClF₂N₄O
MW	394.85
InChIKey	WAAXKNFGOFTGLP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.6404
PSA	58.12
MR	103.077
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.88601
PM7_Total_Energy_ev	-4855.48577
PM7_Electronic_Energy_ev	-35419.45784
PM7_Dipole_Debye	6.87638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	397.42
PM7_COSMO_Volue_cubic_ang	446.99
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-5.1245
PM7_Electronigativity_ev	5.1245
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	3.0674571019740684
OPENEYE_Name	(3-chloro-4-fluoro-phenyl)-[4-fluoro-4-[[(5-methylpyrimidin-2-yl)methylamino]methyl]-1-piperidyl]methanone
SMILES	c1cc(c(cc1C(=O)N2CCC(CC2)(CNCc3ncc(cn3)C)F)Cl)F
Canonical_SMILES	Cc1cnc(nc1)CNCC1(F)CCN(CC1)C(=O)c1ccc(c(c1)Cl)F
InChI	1/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3
InChI_3D	1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3
AuxInfo	1/0/N:17,1,2,12,13,14,15,3,4,5,18,19,7,6,9,8,10,11,16,27,25,26,23,20,21,22,24/E:(4,5)(6,7)(9,10)(24,25)/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOFFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;;s6;;;s12;s13;s12s13;s7;s10;s16;s4d10;d5s10;s11s14s15;s18s19;d11;s8;s16;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s23;/rC:7.7854,7.5092,0;8.7706,7.3379,0;7.4833,5.8005,0;0,1.0051,0;.8674,-.4976,0;7.14,6.7453,0;;9.114,6.3932,0;8.4721,5.6197,0;1.7348,1.0051,0;5.4172,7.0525,0;3.1347,5.6895,0;4.4617,4.5717,0;3.7823,6.4582,0;5.1093,5.3405,0;3.4777,4.7501,0;-.8653,-.5012,0;2.6023,1.5026,0;3.4726,3.0001,0;.8674,1.5126,0;1.7348,0,0;4.7729,6.2876,0;3.4697,2.0001,0;5.0769,7.9928,0;10.0992,6.2219,0;2.4927,4.5774,0;8.8137,4.6798,0;7.6146,7.9791,0;9.0917,7.7212,0;7.1606,5.4186,0;-.4337,1.2538,0;.8674,-.9976,0;2.7017,5.4395,0;2.8137,6.0728,0;4.894,4.3204,0;4.2889,4.1025,0;3.3493,6.7082,0;3.9524,6.9284,0;5.5437,5.5879,0;5.4292,4.9562,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.3535,1.9363,0;2.851,1.0689,0;3.9726,2.9986,0;2.9726,3.0015,0;3.902,1.7488,0;
Duplicates	DB16936_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16936_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16936_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16936_p0.sdf