CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16936_p7 (13219)

Formula C₁₉H₂₂ClF₂N₄O

MW 395.86

InChIKey WAAXKNFGOFTGLP-KBHBJQNVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.2233

PSA 62.7

MR 104.335

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.79867

PM7_Total_Energy_ev -4862.55413

PM7_Electronic_Energy_ev -36085.90477

PM7_Dipole_Debye 20.95085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.849

PM7_LUMO_Energy_ev -4.247

PM7_COSMO_Area_square_ang 399.56

PM7_COSMO_Volue_cubic_ang 452.31

PM7_Electron_Affinity_ev 4.247

PM7_Ionization_Energy_ev 11.849

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -8.048

PM7_Electronigativity_ev 8.048

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 8.520166272033675

OPENEYE_Name [1-(3-chloro-4-fluoro-benzoyl)-4-fluoro-4-piperidyl]methyl-[(5-methylpyrimidin-2-yl)methyl]ammonium

SMILES c1cc(c(cc1C(=O)N2CCC(CC2)(C[NH2+]Cc3ncc(cn3)C)F)Cl)F

Canonical_SMILES Cc1cnc(nc1)C[NH2+]CC1(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/p+1/fC19H22ClF2N4O/h23H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNN+OFFClHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:10.3985,1.0172,0;10.7429,.0783,0;8.7678,.4244,0;0,1.0051,0;.8674,-.4976,0;9.4143,1.1941,0;;10.0964,-.6914,0;9.1056,-.5223,0;1.7348,1.0051,0;8.8189,2.8398,0;6.4973,4.1349,0;6.1928,2.4268,0;7.4869,3.9584,0;7.1824,2.2504,0;5.8553,3.3682,0;-.8653,-.5012,0;2.6023,1.5026,0;4.3372,2.4976,0;.8674,1.5126,0;1.7348,0,0;7.8345,3.0153,0;3.4697,2.0001,0;9.4632,3.6046,0;10.4407,-1.6303,0;5.2132,4.1349,0;8.4624,-1.288,0;10.7201,1.4,0;11.2353,-.0081,0;8.2757,.5129,0;-.4337,1.2538,0;.8674,-.9976,0;6.0643,4.3849,0;6.6688,4.6046,0;6.1913,1.9268,0;5.7,2.3419,0;7.4869,4.4584,0;7.9791,4.0463,0;7.6139,1.9979,0;7.0095,1.7812,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.3535,1.9363,0;2.851,1.0689,0;4.5859,2.0639,0;4.0885,2.9313,0;3.221,2.4338,0;3.7185,1.5664,0;

Duplicates DB16936_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16936_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16936_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16936_p7.sdf

Formula	C₁₉H₂₂ClF₂N₄O
MW	395.86
InChIKey	WAAXKNFGOFTGLP-KBHBJQNVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.2233
PSA	62.7
MR	104.335
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.79867
PM7_Total_Energy_ev	-4862.55413
PM7_Electronic_Energy_ev	-36085.90477
PM7_Dipole_Debye	20.95085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.849
PM7_LUMO_Energy_ev	-4.247
PM7_COSMO_Area_square_ang	399.56
PM7_COSMO_Volue_cubic_ang	452.31
PM7_Electron_Affinity_ev	4.247
PM7_Ionization_Energy_ev	11.849
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-8.048
PM7_Electronigativity_ev	8.048
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	8.520166272033675
OPENEYE_Name	[1-(3-chloro-4-fluoro-benzoyl)-4-fluoro-4-piperidyl]methyl-[(5-methylpyrimidin-2-yl)methyl]ammonium
SMILES	c1cc(c(cc1C(=O)N2CCC(CC2)(C[NH2+]Cc3ncc(cn3)C)F)Cl)F
Canonical_SMILES	Cc1cnc(nc1)C[NH2+]CC1(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/p+1/fC19H22ClF2N4O/h23H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNN+OFFClHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:10.3985,1.0172,0;10.7429,.0783,0;8.7678,.4244,0;0,1.0051,0;.8674,-.4976,0;9.4143,1.1941,0;;10.0964,-.6914,0;9.1056,-.5223,0;1.7348,1.0051,0;8.8189,2.8398,0;6.4973,4.1349,0;6.1928,2.4268,0;7.4869,3.9584,0;7.1824,2.2504,0;5.8553,3.3682,0;-.8653,-.5012,0;2.6023,1.5026,0;4.3372,2.4976,0;.8674,1.5126,0;1.7348,0,0;7.8345,3.0153,0;3.4697,2.0001,0;9.4632,3.6046,0;10.4407,-1.6303,0;5.2132,4.1349,0;8.4624,-1.288,0;10.7201,1.4,0;11.2353,-.0081,0;8.2757,.5129,0;-.4337,1.2538,0;.8674,-.9976,0;6.0643,4.3849,0;6.6688,4.6046,0;6.1913,1.9268,0;5.7,2.3419,0;7.4869,4.4584,0;7.9791,4.0463,0;7.6139,1.9979,0;7.0095,1.7812,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.3535,1.9363,0;2.851,1.0689,0;4.5859,2.0639,0;4.0885,2.9313,0;3.221,2.4338,0;3.7185,1.5664,0;
Duplicates	DB16936_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16936_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16936_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16936_p7.sdf