CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11648_p0 (9348)

Formula C₁₈H₁₇Cl₂FN₄OS

MW 427.32

InChIKey AFJRDFWMXUECEW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.9855

PSA 101.18

MR 106.585

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.89099

PM7_Total_Energy_ev -4655.33041

PM7_Electronic_Energy_ev -36118.99344

PM7_Dipole_Debye 1.57104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -1.488

PM7_COSMO_Area_square_ang 386.92

PM7_COSMO_Volue_cubic_ang 476.62

PM7_Electron_Affinity_ev 1.488

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -5.4545

PM7_Electronigativity_ev 5.4545

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 3.7503555086348164

OPENEYE_Name ~{N}-[(1~{S})-1-(aminomethyl)-2-(3-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methyl-pyrazol-5-yl)thiophene-2-carboxamide

SMILES c1cc(cc(c1)F)CC(CN)NC(=O)c2cc(c(s2)Cl)c3c(cnn3C)Cl

Canonical_SMILES NC[C@@H](NC(=O)c1sc(c(c1)c1c(Cl)cnn1C)Cl)Cc1cccc(c1)F

InChI 1/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1

AuxInfo 1/1/N:15,1,2,3,5,16,4,17,6,8,9,18,7,10,12,11,13,14,26,27,24,21,19,22,20,23,25/F:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOFSClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;s2d5;d3s5;s6;s7d10;d4;d7;s12;;s8;;s16s17;d6;s11s15s19;s17;s14s18;d14;s9;s12s13;s10;s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s18;s21;s21;s22;/rC:2.0723,-8.3503,0;2.0708,-7.3503,0;1.2011,-8.8517,0;1.2765,-1.7615,0;.3357,-7.348,0;-.3065,.9518,0;1.5883,-.8097,0;1.2069,-6.8466,0;.3284,-8.3531,0;;1.0015,0,0;2.0856,-2.349,0;2.5899,-.8097,0;2.0828,-3.349,0;2.2648,1.2595,0;1.2097,-5.8466,0;.2125,-4.8438,0;1.2125,-4.8466,0;.5008,1.5426,0;1.3133,.9518,0;-.7875,-4.8409,0;1.2154,-3.8466,0;2.9474,-3.8515,0;-.5384,-8.8519,0;2.8984,-1.7658,0;-.5888,-.8082,0;3.1785,-.0013,0;2.5054,-8.6003,0;2.5041,-7.1009,0;1.2019,-9.3517,0;.8008,-1.9154,0;-.0963,-7.0961,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.7097,-5.8452,0;1.7097,-5.848,0;.2111,-5.3438,0;.2139,-4.3438,0;1.7125,-4.848,0;-1.0387,-5.2732,0;-1.0362,-4.4072,0;.7831,-3.5954,0;

Duplicates DB11648_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11648_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11648_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11648_p0.sdf

Formula	C₁₈H₁₇Cl₂FN₄OS
MW	427.32
InChIKey	AFJRDFWMXUECEW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.9855
PSA	101.18
MR	106.585
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.89099
PM7_Total_Energy_ev	-4655.33041
PM7_Electronic_Energy_ev	-36118.99344
PM7_Dipole_Debye	1.57104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-1.488
PM7_COSMO_Area_square_ang	386.92
PM7_COSMO_Volue_cubic_ang	476.62
PM7_Electron_Affinity_ev	1.488
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-5.4545
PM7_Electronigativity_ev	5.4545
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	3.7503555086348164
OPENEYE_Name	~{N}-[(1~{S})-1-(aminomethyl)-2-(3-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methyl-pyrazol-5-yl)thiophene-2-carboxamide
SMILES	c1cc(cc(c1)F)CC(CN)NC(=O)c2cc(c(s2)Cl)c3c(cnn3C)Cl
Canonical_SMILES	NC[C@@H](NC(=O)c1sc(c(c1)c1c(Cl)cnn1C)Cl)Cc1cccc(c1)F
InChI	1/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1
AuxInfo	1/1/N:15,1,2,3,5,16,4,17,6,8,9,18,7,10,12,11,13,14,26,27,24,21,19,22,20,23,25/F:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOFSClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;s2d5;d3s5;s6;s7d10;d4;d7;s12;;s8;;s16s17;d6;s11s15s19;s17;s14s18;d14;s9;s12s13;s10;s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s18;s21;s21;s22;/rC:2.0723,-8.3503,0;2.0708,-7.3503,0;1.2011,-8.8517,0;1.2765,-1.7615,0;.3357,-7.348,0;-.3065,.9518,0;1.5883,-.8097,0;1.2069,-6.8466,0;.3284,-8.3531,0;;1.0015,0,0;2.0856,-2.349,0;2.5899,-.8097,0;2.0828,-3.349,0;2.2648,1.2595,0;1.2097,-5.8466,0;.2125,-4.8438,0;1.2125,-4.8466,0;.5008,1.5426,0;1.3133,.9518,0;-.7875,-4.8409,0;1.2154,-3.8466,0;2.9474,-3.8515,0;-.5384,-8.8519,0;2.8984,-1.7658,0;-.5888,-.8082,0;3.1785,-.0013,0;2.5054,-8.6003,0;2.5041,-7.1009,0;1.2019,-9.3517,0;.8008,-1.9154,0;-.0963,-7.0961,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.7097,-5.8452,0;1.7097,-5.848,0;.2111,-5.3438,0;.2139,-4.3438,0;1.7125,-4.848,0;-1.0387,-5.2732,0;-1.0362,-4.4072,0;.7831,-3.5954,0;
Duplicates	DB11648_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11648_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11648_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11648_p0.sdf