CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11648_p7 (9349)

Formula C₁₈H₁₈Cl₂FN₄OS

MW 428.33

InChIKey AFJRDFWMXUECEW-DFFQKDKWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 3.5684

PSA 102.8

MR 107.842

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.88622

PM7_Total_Energy_ev -4662.52388

PM7_Electronic_Energy_ev -36632.09412

PM7_Dipole_Debye 21.93718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.426

PM7_LUMO_Energy_ev -4.223

PM7_COSMO_Area_square_ang 386.17

PM7_COSMO_Volue_cubic_ang 473.35

PM7_Electron_Affinity_ev 4.223

PM7_Ionization_Energy_ev 11.426

PM7_Energy_Gap_ev 7.203

PM7_Global_Hardness_ev 3.6015

PM7_Global_Softness_ev 0.27766208524226016

PM7_Chemical_Potential_ev -7.8245

PM7_Electronigativity_ev 7.8245

PM7_Back_Donation_Energy_ev -0.900375

PM7_Electrophilicity_ev 8.499625190892683

OPENEYE_Name [(2~{S})-2-[[5-chloro-4-(4-chloro-1-methyl-pyrazol-5-yl)thiophene-2-carbonyl]amino]-3-(3-fluorophenyl)propyl]ammonium

SMILES c1cc(cc(c1)F)CC(C[NH3+])NC(=O)c2cc(c(s2)Cl)c3c(cnn3C)Cl

Canonical_SMILES [NH3+]C[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)/p+1/fC18H18Cl2FN4OS/h22,24H/q+1

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)/p+1/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:45cCCCCCCCCCCCCCCCCCCNNN+NOFSClClHHHHHHHHHHHHHHHHHH/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;s21;/rC:-2.2912,-5.7064,0;-1.2912,-5.7048,0;-2.7926,-4.8351,0;1.2765,-1.7615,0;-1.2889,-3.9697,0;-.3065,.9518,0;1.5883,-.8097,0;-.7875,-4.8409,0;-2.294,-3.9624,0;;1.0015,0,0;2.0856,-2.349,0;2.5899,-.8097,0;2.0828,-3.349,0;2.2648,1.2595,0;.2125,-4.8438,0;2.2125,-4.8494,0;1.2125,-4.8466,0;.5008,1.5426,0;1.3133,.9518,0;2.2097,-5.8494,0;1.2154,-3.8466,0;2.9474,-3.8515,0;-2.7928,-3.0957,0;2.8984,-1.7658,0;-.5888,-.8082,0;3.1785,-.0013,0;-2.5412,-6.1394,0;-1.0418,-6.1382,0;-3.2926,-4.8359,0;.8008,-1.9154,0;-1.037,-3.5378,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.2139,-4.3438,0;.2111,-5.3438,0;2.7125,-4.8508,0;2.2139,-4.3494,0;1.2111,-5.3466,0;2.7097,-5.8508,0;1.7097,-5.848,0;.7831,-3.5954,0;2.2083,-6.3494,0;

Duplicates DB11648_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11648_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11648_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11648_p7.sdf

Formula	C₁₈H₁₈Cl₂FN₄OS
MW	428.33
InChIKey	AFJRDFWMXUECEW-DFFQKDKWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	3.5684
PSA	102.8
MR	107.842
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.88622
PM7_Total_Energy_ev	-4662.52388
PM7_Electronic_Energy_ev	-36632.09412
PM7_Dipole_Debye	21.93718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.426
PM7_LUMO_Energy_ev	-4.223
PM7_COSMO_Area_square_ang	386.17
PM7_COSMO_Volue_cubic_ang	473.35
PM7_Electron_Affinity_ev	4.223
PM7_Ionization_Energy_ev	11.426
PM7_Energy_Gap_ev	7.203
PM7_Global_Hardness_ev	3.6015
PM7_Global_Softness_ev	0.27766208524226016
PM7_Chemical_Potential_ev	-7.8245
PM7_Electronigativity_ev	7.8245
PM7_Back_Donation_Energy_ev	-0.900375
PM7_Electrophilicity_ev	8.499625190892683
OPENEYE_Name	[(2~{S})-2-[[5-chloro-4-(4-chloro-1-methyl-pyrazol-5-yl)thiophene-2-carbonyl]amino]-3-(3-fluorophenyl)propyl]ammonium
SMILES	c1cc(cc(c1)F)CC(C[NH3+])NC(=O)c2cc(c(s2)Cl)c3c(cnn3C)Cl
Canonical_SMILES	[NH3+]C[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)/p+1/fC18H18Cl2FN4OS/h22,24H/q+1
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)/p+1/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:45cCCCCCCCCCCCCCCCCCCNNN+NOFSClClHHHHHHHHHHHHHHHHHH/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;s21;/rC:-2.2912,-5.7064,0;-1.2912,-5.7048,0;-2.7926,-4.8351,0;1.2765,-1.7615,0;-1.2889,-3.9697,0;-.3065,.9518,0;1.5883,-.8097,0;-.7875,-4.8409,0;-2.294,-3.9624,0;;1.0015,0,0;2.0856,-2.349,0;2.5899,-.8097,0;2.0828,-3.349,0;2.2648,1.2595,0;.2125,-4.8438,0;2.2125,-4.8494,0;1.2125,-4.8466,0;.5008,1.5426,0;1.3133,.9518,0;2.2097,-5.8494,0;1.2154,-3.8466,0;2.9474,-3.8515,0;-2.7928,-3.0957,0;2.8984,-1.7658,0;-.5888,-.8082,0;3.1785,-.0013,0;-2.5412,-6.1394,0;-1.0418,-6.1382,0;-3.2926,-4.8359,0;.8008,-1.9154,0;-1.037,-3.5378,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.2139,-4.3438,0;.2111,-5.3438,0;2.7125,-4.8508,0;2.2139,-4.3494,0;1.2111,-5.3466,0;2.7097,-5.8508,0;1.7097,-5.848,0;.7831,-3.5954,0;2.2083,-6.3494,0;
Duplicates	DB11648_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11648_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11648_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11648_p7.sdf