CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14856 (12071)

Formula C₁₈H₁₂Cl₂FN₅O₃S₂

MW 500.35

InChIKey ZYSCOUXLBXGGIM-JEXGTGQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.55

logP 6.8894

PSA 159.61

MR 117.708

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.36186

PM7_Total_Energy_ev -5540.07915

PM7_Electronic_Energy_ev -44796.76867

PM7_Dipole_Debye 8.23779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 419.22

PM7_COSMO_Volue_cubic_ang 510.36

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.175356740133265

OPENEYE_Name 4-[2-(5-amino-1~{H}-pyrazol-4-yl)-4-chloro-phenoxy]-5-chloro-2-fluoro-~{N}-thiazol-4-yl-benzenesulfonamide

SMILES c1cc(cc(c1Oc2cc(c(cc2Cl)S(=O)(=O)Nc3cscn3)F)c4cn[nH]c4N)Cl

Canonical_SMILES Clc1ccc(c(c1)c1cn[nH]c1N)Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1

InChI 1/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)/f/h25H,22H2

InChI_3D 1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)

AuxInfo 1/1/N:2,1,3,5,4,6,7,8,15,9,10,16,13,11,12,14,17,18,30,31,27,22,20,19,21,23,24,25,26,28,29/E:(27,28)/F:m/E:m/CRV:31.6/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOOOFSSClClHHHHHHHHHHHH/rB:d1;;;;;;;s3;s6s9;s1d9;d4;s4;s5d13;s2d3;d5s12;d7;d10;d6;d8s17;s18s19;s18;s17;;;s11s12;s13;s7s8;s14s23d24d25;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s21;s22;s22;s23;/rC:-2.1758,-1.5096,0;-1.7695,-2.429,0;-.1825,-1.7277,0;-3.8757,.1908,0;-4.6888,2.0236,0;-.3065,.9518,0;-8.8554,.6032,0;-8.3544,-.937,0;-.5888,-.8082,0;;-1.5834,-.7039,0;-3.285,1.0041,0;-4.87,.298,0;-5.2795,1.2103,0;-.7708,-2.5427,0;-3.6886,1.9247,0;-7.8554,.6061,0;1.0015,0,0;.5008,1.5426,0;-7.5456,-.3462,0;1.3133,.9518,0;1.5883,-.8097,0;-7.2689,1.4161,0;-6.1713,2.3079,0;-6.3771,.3185,0;-2.2908,.8968,0;-5.4576,-.5111,0;-9.1675,-.3472,0;-6.2742,1.3132,0;-.3666,-3.4574,0;-3.101,2.7338,0;-2.6728,-1.4552,0;-2.0657,-2.8318,0;.3147,-1.7798,0;-3.6729,-.2663,0;-4.8936,2.4798,0;-.7821,1.1061,0;-9.1493,1.0077,0;-8.3536,-1.437,0;1.789,1.1056,0;2.0856,-.7581,0;1.3844,-1.2663,0;-7.473,1.8725,0;

Duplicates DB14856

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14856.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14856.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14856.sdf

Formula	C₁₈H₁₂Cl₂FN₅O₃S₂
MW	500.35
InChIKey	ZYSCOUXLBXGGIM-JEXGTGQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.55
logP	6.8894
PSA	159.61
MR	117.708
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.36186
PM7_Total_Energy_ev	-5540.07915
PM7_Electronic_Energy_ev	-44796.76867
PM7_Dipole_Debye	8.23779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	419.22
PM7_COSMO_Volue_cubic_ang	510.36
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.175356740133265
OPENEYE_Name	4-[2-(5-amino-1~{H}-pyrazol-4-yl)-4-chloro-phenoxy]-5-chloro-2-fluoro-~{N}-thiazol-4-yl-benzenesulfonamide
SMILES	c1cc(cc(c1Oc2cc(c(cc2Cl)S(=O)(=O)Nc3cscn3)F)c4cn[nH]c4N)Cl
Canonical_SMILES	Clc1ccc(c(c1)c1cn[nH]c1N)Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1
InChI	1/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)/f/h25H,22H2
InChI_3D	1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)
AuxInfo	1/1/N:2,1,3,5,4,6,7,8,15,9,10,16,13,11,12,14,17,18,30,31,27,22,20,19,21,23,24,25,26,28,29/E:(27,28)/F:m/E:m/CRV:31.6/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOOOFSSClClHHHHHHHHHHHH/rB:d1;;;;;;;s3;s6s9;s1d9;d4;s4;s5d13;s2d3;d5s12;d7;d10;d6;d8s17;s18s19;s18;s17;;;s11s12;s13;s7s8;s14s23d24d25;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s21;s22;s22;s23;/rC:-2.1758,-1.5096,0;-1.7695,-2.429,0;-.1825,-1.7277,0;-3.8757,.1908,0;-4.6888,2.0236,0;-.3065,.9518,0;-8.8554,.6032,0;-8.3544,-.937,0;-.5888,-.8082,0;;-1.5834,-.7039,0;-3.285,1.0041,0;-4.87,.298,0;-5.2795,1.2103,0;-.7708,-2.5427,0;-3.6886,1.9247,0;-7.8554,.6061,0;1.0015,0,0;.5008,1.5426,0;-7.5456,-.3462,0;1.3133,.9518,0;1.5883,-.8097,0;-7.2689,1.4161,0;-6.1713,2.3079,0;-6.3771,.3185,0;-2.2908,.8968,0;-5.4576,-.5111,0;-9.1675,-.3472,0;-6.2742,1.3132,0;-.3666,-3.4574,0;-3.101,2.7338,0;-2.6728,-1.4552,0;-2.0657,-2.8318,0;.3147,-1.7798,0;-3.6729,-.2663,0;-4.8936,2.4798,0;-.7821,1.1061,0;-9.1493,1.0077,0;-8.3536,-1.437,0;1.789,1.1056,0;2.0856,-.7581,0;1.3844,-1.2663,0;-7.473,1.8725,0;
Duplicates	DB14856
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14856.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14856.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14856.sdf