CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101916_p0_t0 (2063)

Formula C₁₈H₁₂ClF₃N₄O₂S

MW 440.83

InChIKey OSHRDSSOIYWOJG-MZNWULFMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 5.7745

PSA 118.32

MR 106.694

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.69729

PM7_Total_Energy_ev -5548.15467

PM7_Electronic_Energy_ev -37153.11432

PM7_Dipole_Debye 9.09489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -1.635

PM7_COSMO_Area_square_ang 407.36

PM7_COSMO_Volue_cubic_ang 454.06

PM7_Electron_Affinity_ev 1.635

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 7.242

PM7_Global_Hardness_ev 3.621

PM7_Global_Softness_ev 0.27616680475006905

PM7_Chemical_Potential_ev -5.256

PM7_Electronigativity_ev 5.256

PM7_Back_Donation_Energy_ev -0.90525

PM7_Electrophilicity_ev 3.814628003314002

OPENEYE_Name ~{N}-[4-[(~{Z})-[[3-chloro-4-(trifluoromethyl)anilino]-sulfanyl-methylene]amino]phenyl]oxazole-4-carboxamide

SMILES c1cc(cc(c1C(F)(F)F)Cl)NC(=Nc2ccc(cc2)NC(=O)c3cocn3)S

Canonical_SMILES S/C(=Nc1ccc(cc1)NC(=O)c1cocn1)/Nc1ccc(c(c1)Cl)C(F)(F)F

InChI 1/C18H12ClF3N4O2S/c19-14-7-12(5-6-13(14)18(20,21)22)26-17(29)25-11-3-1-10(2-4-11)24-16(27)15-8-28-9-23-15/h1-9H,(H,24,27)(H2,25,26,29)/f/h24,26,29H

InChI_3D 1S/C18H12ClF3N4O2S/c19-14-7-12(5-6-13(14)18(20,21)22)26-17(29)25-11-3-1-10(2-4-11)24-16(27)15-8-28-9-23-15/h1-9H,(H,24,27)(H2,25,26,29)

AuxInfo 1/1/N:5,6,2,3,4,1,7,8,9,12,11,13,10,14,15,16,17,18,29,25,26,27,19,21,20,22,23,24,28/E:(1,2)(3,4)(20,21,22)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOOFFFSClHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1;s2d3;s5d6;s4d7;s7d10;d8;s15;;s10;d9s15;s11w17;s12s16;s13s17;d16;s8s9;s18;s18;s18;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s28;/rC:-5.3075,-7.286,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-4.3127,-7.3875,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-4.1316,-5.6619,0;-.3065,.9519,0;1.3131,.9519,0;-5.7165,-6.3678,0;-1.956,-4.1554,0;-.7722,-2.5306,0;-3.7226,-6.5801,0;-5.1306,-5.5511,0;;-.5889,-.8082,0;-2.1394,-5.8778,0;-6.7113,-6.2663,0;1.0014,0,0;-2.5449,-4.9637,0;-.1833,-1.7223,0;-2.7282,-6.686,0;-1.5832,-.7024,0;.5007,1.5426,0;-6.8128,-7.2611,0;-6.6099,-5.2715,0;-7.7062,-6.1648,0;-1.145,-5.9836,0;-5.5374,-4.6376,0;-5.6008,-7.691,0;-2.8615,-3.1903,0;-.7598,-4.7215,0;-4.1092,-7.8443,0;-1.9764,-1.9736,0;.127,-3.5061,0;-3.8365,-5.2582,0;-.7821,1.1062,0;1.7888,1.1058,0;.3139,-1.7752,0;-2.5255,-7.143,0;-.9422,-6.4406,0;

Duplicates CHEMBL101916_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101916_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101916_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101916_p0_t0.sdf

Formula	C₁₈H₁₂ClF₃N₄O₂S
MW	440.83
InChIKey	OSHRDSSOIYWOJG-MZNWULFMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	5.7745
PSA	118.32
MR	106.694
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.69729
PM7_Total_Energy_ev	-5548.15467
PM7_Electronic_Energy_ev	-37153.11432
PM7_Dipole_Debye	9.09489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-1.635
PM7_COSMO_Area_square_ang	407.36
PM7_COSMO_Volue_cubic_ang	454.06
PM7_Electron_Affinity_ev	1.635
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	7.242
PM7_Global_Hardness_ev	3.621
PM7_Global_Softness_ev	0.27616680475006905
PM7_Chemical_Potential_ev	-5.256
PM7_Electronigativity_ev	5.256
PM7_Back_Donation_Energy_ev	-0.90525
PM7_Electrophilicity_ev	3.814628003314002
OPENEYE_Name	~{N}-[4-[(~{Z})-[[3-chloro-4-(trifluoromethyl)anilino]-sulfanyl-methylene]amino]phenyl]oxazole-4-carboxamide
SMILES	c1cc(cc(c1C(F)(F)F)Cl)NC(=Nc2ccc(cc2)NC(=O)c3cocn3)S
Canonical_SMILES	S/C(=Nc1ccc(cc1)NC(=O)c1cocn1)/Nc1ccc(c(c1)Cl)C(F)(F)F
InChI	1/C18H12ClF3N4O2S/c19-14-7-12(5-6-13(14)18(20,21)22)26-17(29)25-11-3-1-10(2-4-11)24-16(27)15-8-28-9-23-15/h1-9H,(H,24,27)(H2,25,26,29)/f/h24,26,29H
InChI_3D	1S/C18H12ClF3N4O2S/c19-14-7-12(5-6-13(14)18(20,21)22)26-17(29)25-11-3-1-10(2-4-11)24-16(27)15-8-28-9-23-15/h1-9H,(H,24,27)(H2,25,26,29)
AuxInfo	1/1/N:5,6,2,3,4,1,7,8,9,12,11,13,10,14,15,16,17,18,29,25,26,27,19,21,20,22,23,24,28/E:(1,2)(3,4)(20,21,22)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOOFFFSClHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1;s2d3;s5d6;s4d7;s7d10;d8;s15;;s10;d9s15;s11w17;s12s16;s13s17;d16;s8s9;s18;s18;s18;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s28;/rC:-5.3075,-7.286,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-4.3127,-7.3875,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-4.1316,-5.6619,0;-.3065,.9519,0;1.3131,.9519,0;-5.7165,-6.3678,0;-1.956,-4.1554,0;-.7722,-2.5306,0;-3.7226,-6.5801,0;-5.1306,-5.5511,0;;-.5889,-.8082,0;-2.1394,-5.8778,0;-6.7113,-6.2663,0;1.0014,0,0;-2.5449,-4.9637,0;-.1833,-1.7223,0;-2.7282,-6.686,0;-1.5832,-.7024,0;.5007,1.5426,0;-6.8128,-7.2611,0;-6.6099,-5.2715,0;-7.7062,-6.1648,0;-1.145,-5.9836,0;-5.5374,-4.6376,0;-5.6008,-7.691,0;-2.8615,-3.1903,0;-.7598,-4.7215,0;-4.1092,-7.8443,0;-1.9764,-1.9736,0;.127,-3.5061,0;-3.8365,-5.2582,0;-.7821,1.1062,0;1.7888,1.1058,0;.3139,-1.7752,0;-2.5255,-7.143,0;-.9422,-6.4406,0;
Duplicates	CHEMBL101916_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101916_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101916_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101916_p0_t0.sdf