CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07396 (6835)

Formula C₂₀H₁₇ClF₃N₃O₄

MW 455.82

InChIKey KAJJGOCSAXKXBD-DOWLYPPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 4.5491

PSA 98.74

MR 109.766

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.85398

PM7_Total_Energy_ev -6089.98289

PM7_Electronic_Energy_ev -45862.60298

PM7_Dipole_Debye 7.07439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -1.706

PM7_COSMO_Area_square_ang 404.4

PM7_COSMO_Volue_cubic_ang 485.83

PM7_Electron_Affinity_ev 1.706

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 7.381

PM7_Global_Hardness_ev 3.6905

PM7_Global_Softness_ev 0.27096599376778213

PM7_Chemical_Potential_ev -5.3965

PM7_Electronigativity_ev 5.3965

PM7_Back_Donation_Energy_ev -0.922625

PM7_Electrophilicity_ev 3.9455645915187643

OPENEYE_Name 1-[2-[(2-chloro-4,5-difluoro-benzoyl)carbamoylamino]-4-fluoro-phenyl]piperidine-4-carboxylic acid

SMILES c1cc(cc(c1N2CCC(CC2)C(=O)O)NC(=O)NC(=O)c3cc(c(cc3Cl)F)F)F

Canonical_SMILES O=C(Nc1cc(F)ccc1N1CCC(CC1)C(=O)O)NC(=O)c1cc(F)c(cc1Cl)F

InChI 1/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)/f/h25-26,29H

InChI_3D 1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)

AuxInfo 1/1/N:2,1,16,17,18,19,4,3,5,20,9,6,12,10,11,8,7,13,14,15,31,28,29,30,22,23,21,24,25,27,26/E:(3,4)(5,6)(29,30)/F:2,1,16,17,18,19,4,3,5,20,9,6,12,10,11,8,7,13,14,15,31,28,29,30,22,23,21,24,27,25,26/E:(3,4)(5,6)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFClHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;s4d7;s2d4;s3;s5d10;d5s6;s6;;;;;s16;s17;s14s16s17;s7s18s19;s8s15;s13s15;d13;d14;d15;s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s27;/rC:-.8675,4.2579,0;-.8675,5.2631,0;5.1925,2.7464,0;.8675,5.2631,0;6.9319,3.744,0;5.1969,3.7516,0;0,3.7604,0;.8675,4.2579,0;0,5.7708,0;6.0578,2.2451,0;6.9275,2.7388,0;6.0666,4.2555,0;4.3316,4.2529,0;1.1236,-1.3417,0;2.5995,4.2554,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7328,3.7566,0;3.4648,3.7541,0;4.333,5.2529,0;.7807,-2.281,0;2.601,5.2554,0;2.1086,-1.169,0;0,6.7708,0;6.0534,1.2451,0;7.7905,2.2337,0;6.071,5.2555,0;-1.3001,4.0073,0;-1.3012,5.5118,0;4.7587,2.4977,0;1.3012,5.5118,0;7.3667,3.9908,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.7321,3.2566,0;3.4641,3.2541,0;2.4296,-1.5523,0;

Duplicates DB07396

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07396.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07396.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07396.sdf

Formula	C₂₀H₁₇ClF₃N₃O₄
MW	455.82
InChIKey	KAJJGOCSAXKXBD-DOWLYPPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	4.5491
PSA	98.74
MR	109.766
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.85398
PM7_Total_Energy_ev	-6089.98289
PM7_Electronic_Energy_ev	-45862.60298
PM7_Dipole_Debye	7.07439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-1.706
PM7_COSMO_Area_square_ang	404.4
PM7_COSMO_Volue_cubic_ang	485.83
PM7_Electron_Affinity_ev	1.706
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	7.381
PM7_Global_Hardness_ev	3.6905
PM7_Global_Softness_ev	0.27096599376778213
PM7_Chemical_Potential_ev	-5.3965
PM7_Electronigativity_ev	5.3965
PM7_Back_Donation_Energy_ev	-0.922625
PM7_Electrophilicity_ev	3.9455645915187643
OPENEYE_Name	1-[2-[(2-chloro-4,5-difluoro-benzoyl)carbamoylamino]-4-fluoro-phenyl]piperidine-4-carboxylic acid
SMILES	c1cc(cc(c1N2CCC(CC2)C(=O)O)NC(=O)NC(=O)c3cc(c(cc3Cl)F)F)F
Canonical_SMILES	O=C(Nc1cc(F)ccc1N1CCC(CC1)C(=O)O)NC(=O)c1cc(F)c(cc1Cl)F
InChI	1/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)/f/h25-26,29H
InChI_3D	1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)
AuxInfo	1/1/N:2,1,16,17,18,19,4,3,5,20,9,6,12,10,11,8,7,13,14,15,31,28,29,30,22,23,21,24,25,27,26/E:(3,4)(5,6)(29,30)/F:2,1,16,17,18,19,4,3,5,20,9,6,12,10,11,8,7,13,14,15,31,28,29,30,22,23,21,24,27,25,26/E:(3,4)(5,6)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFClHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;s4d7;s2d4;s3;s5d10;d5s6;s6;;;;;s16;s17;s14s16s17;s7s18s19;s8s15;s13s15;d13;d14;d15;s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s27;/rC:-.8675,4.2579,0;-.8675,5.2631,0;5.1925,2.7464,0;.8675,5.2631,0;6.9319,3.744,0;5.1969,3.7516,0;0,3.7604,0;.8675,4.2579,0;0,5.7708,0;6.0578,2.2451,0;6.9275,2.7388,0;6.0666,4.2555,0;4.3316,4.2529,0;1.1236,-1.3417,0;2.5995,4.2554,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7328,3.7566,0;3.4648,3.7541,0;4.333,5.2529,0;.7807,-2.281,0;2.601,5.2554,0;2.1086,-1.169,0;0,6.7708,0;6.0534,1.2451,0;7.7905,2.2337,0;6.071,5.2555,0;-1.3001,4.0073,0;-1.3012,5.5118,0;4.7587,2.4977,0;1.3012,5.5118,0;7.3667,3.9908,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.7321,3.2566,0;3.4641,3.2541,0;2.4296,-1.5523,0;
Duplicates	DB07396
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07396.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07396.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07396.sdf