CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195690_t0 (2538421)

Formula C₂₁H₁₆FN₃OS

MW 377.44

InChIKey PTNCHCTVVRHOBF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.68

logP 5.63

PSA 74.75

MR 108.984

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.45557

PM7_Total_Energy_ev -4288.83653

PM7_Electronic_Energy_ev -30305.81407

PM7_Dipole_Debye 2.7027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 397.09

PM7_COSMO_Volue_cubic_ang 431.07

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 3.1142678173719376

OPENEYE_Name 4-(3-fluorophenyl)-~{N}-[(~{E})-(6-methoxy-2-naphthyl)methyleneamino]thiazol-2-amine

SMILES c1cc(cc(c1)F)c2csc(n2)NN=Cc3ccc4cc(ccc4c3)OC

Canonical_SMILES COc1ccc2c(c1)ccc(c2)/C=N/Nc1scc(n1)c1cccc(c1)F

InChI 1/C21H16FN3OS/c1-26-19-8-7-15-9-14(5-6-16(15)11-19)12-23-25-21-24-20(13-27-21)17-3-2-4-18(22)10-17/h2-13H,1H3,(H,24,25)/f/h25H

InChI_3D 1S/C21H16FN3OS/c1-26-19-8-7-15-9-14(5-6-16(15)11-19)12-23-25-21-24-20(13-27-21)17-3-2-4-18(22)10-17/h2-13H,1H3,(H,24,25)/b23-12+

AuxInfo 1/1/N:21,1,4,7,5,2,3,6,8,10,9,20,11,15,12,13,14,17,16,18,19,26,23,22,24,25,27/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;;;;;s3s8;s2s9d12;s4d10;s5d8;s6d9;d7s10;d11s14;;s15;;s18d19;w20;s19s23;s16s21;s17;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s21;s24;/rC:-.77,-2.5338,0;6.4072,-.1352,0;5.0234,-2.4043,0;-.1846,-1.7229,0;5.6579,.5353,0;5.7673,-3.0798,0;-1.7697,-2.4288,0;4.4926,-.7515,0;6.9372,-1.7855,0;-1.5886,-.7033,0;-.3065,.9519,0;5.2328,-1.4264,0;6.1897,-1.117,0;-.5889,-.8082,0;4.7005,.2272,0;6.7243,-2.7704,0;-2.1841,-1.513,0;;1.3131,.9519,0;3.9583,.8973,0;8.4176,-3.1347,0;1.0014,0,0;3.0068,.5895,0;2.2646,1.2597,0;7.4657,-3.4414,0;-3.1786,-1.4086,0;.5007,1.5426,0;-.5659,-2.9902,0;6.8831,.018,0;4.5475,-2.5574,0;.3126,-1.7751,0;5.7618,1.0244,0;5.662,-3.5686,0;-2.0624,-2.8342,0;4.0166,-.9046,0;7.4128,-1.631,0;-1.7906,-.2459,0;-.7821,1.1062,0;4.0629,1.3862,0;8.2642,-2.6588,0;8.5709,-3.6107,0;8.8935,-2.9814,0;2.3692,1.7486,0;

Duplicates CHEMBL5195690_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195690_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195690_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195690_t0.sdf

Formula	C₂₁H₁₆FN₃OS
MW	377.44
InChIKey	PTNCHCTVVRHOBF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.68
logP	5.63
PSA	74.75
MR	108.984
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.45557
PM7_Total_Energy_ev	-4288.83653
PM7_Electronic_Energy_ev	-30305.81407
PM7_Dipole_Debye	2.7027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	397.09
PM7_COSMO_Volue_cubic_ang	431.07
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	3.1142678173719376
OPENEYE_Name	4-(3-fluorophenyl)-~{N}-[(~{E})-(6-methoxy-2-naphthyl)methyleneamino]thiazol-2-amine
SMILES	c1cc(cc(c1)F)c2csc(n2)NN=Cc3ccc4cc(ccc4c3)OC
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)/C=N/Nc1scc(n1)c1cccc(c1)F
InChI	1/C21H16FN3OS/c1-26-19-8-7-15-9-14(5-6-16(15)11-19)12-23-25-21-24-20(13-27-21)17-3-2-4-18(22)10-17/h2-13H,1H3,(H,24,25)/f/h25H
InChI_3D	1S/C21H16FN3OS/c1-26-19-8-7-15-9-14(5-6-16(15)11-19)12-23-25-21-24-20(13-27-21)17-3-2-4-18(22)10-17/h2-13H,1H3,(H,24,25)/b23-12+
AuxInfo	1/1/N:21,1,4,7,5,2,3,6,8,10,9,20,11,15,12,13,14,17,16,18,19,26,23,22,24,25,27/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;;;;;s3s8;s2s9d12;s4d10;s5d8;s6d9;d7s10;d11s14;;s15;;s18d19;w20;s19s23;s16s21;s17;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s21;s24;/rC:-.77,-2.5338,0;6.4072,-.1352,0;5.0234,-2.4043,0;-.1846,-1.7229,0;5.6579,.5353,0;5.7673,-3.0798,0;-1.7697,-2.4288,0;4.4926,-.7515,0;6.9372,-1.7855,0;-1.5886,-.7033,0;-.3065,.9519,0;5.2328,-1.4264,0;6.1897,-1.117,0;-.5889,-.8082,0;4.7005,.2272,0;6.7243,-2.7704,0;-2.1841,-1.513,0;;1.3131,.9519,0;3.9583,.8973,0;8.4176,-3.1347,0;1.0014,0,0;3.0068,.5895,0;2.2646,1.2597,0;7.4657,-3.4414,0;-3.1786,-1.4086,0;.5007,1.5426,0;-.5659,-2.9902,0;6.8831,.018,0;4.5475,-2.5574,0;.3126,-1.7751,0;5.7618,1.0244,0;5.662,-3.5686,0;-2.0624,-2.8342,0;4.0166,-.9046,0;7.4128,-1.631,0;-1.7906,-.2459,0;-.7821,1.1062,0;4.0629,1.3862,0;8.2642,-2.6588,0;8.5709,-3.6107,0;8.8935,-2.9814,0;2.3692,1.7486,0;
Duplicates	CHEMBL5195690_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195690_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195690_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195690_t0.sdf