CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195690_t1 (2538422)

Formula C₂₁H₁₆FN₃OS

MW 377.44

InChIKey BVBALYCDIYUNKN-UHFFFAOYNA-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 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 6.3949

PSA 75.08

MR 106.373

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.17076

PM7_Total_Energy_ev -4288.59128

PM7_Electronic_Energy_ev -30514.18996

PM7_Dipole_Debye 1.53108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev -1.611

PM7_COSMO_Area_square_ang 396.78

PM7_COSMO_Volue_cubic_ang 430.24

PM7_Electron_Affinity_ev 1.611

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 6.86

PM7_Global_Hardness_ev 3.43

PM7_Global_Softness_ev 0.2915451895043732

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -0.8575

PM7_Electrophilicity_ev 3.7043266763848397

OPENEYE_Name (~{E})-[4-(3-fluorophenyl)thiazol-2-yl]-[(6-methoxy-2-naphthyl)methyl]diazene

SMILES c1cc(cc(c1)F)c2csc(n2)N=NCc3ccc4cc(ccc4c3)OC

Canonical_SMILES COc1ccc2c(c1)ccc(c2)C/N=N/c1scc(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/h2-11,13H,12H2,1H3

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/h2-11,13H,12H2,1H3/b25-23+

AuxInfo 1/0/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/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;;;;;s3s8;s2s9d12;s4d10;s5d8;s6d9;d7s10;d11s14;;s15;;s18d19;s20;s19w23;s16s21;s17;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s21;/rC:-.77,-2.5338,0;6.0822,2.4854,0;5.748,5.122,0;-.1846,-1.7229,0;5.1242,2.1802,0;6.7032,5.4341,0;-1.7697,-2.4288,0;4.5874,3.8311,0;7.2411,3.7744,0;-1.5886,-.7033,0;-.3065,.9519,0;5.5389,4.1441,0;6.2855,3.4702,0;-.5889,-.8082,0;4.3767,2.853,0;7.4498,4.7602,0;-2.1841,-1.513,0;;1.3131,.9519,0;3.4252,2.5453,0;9.1439,4.3998,0;1.0014,0,0;2.4738,2.2375,0;2.2646,1.2597,0;8.4009,5.0691,0;-3.1786,-1.4086,0;.5007,1.5426,0;-.5659,-2.9902,0;6.4538,2.1509,0;5.3764,5.4565,0;.3126,-1.7751,0;5.0188,1.6914,0;6.807,5.9232,0;-2.0624,-2.8342,0;4.2157,4.1655,0;7.6118,3.4389,0;-1.7906,-.2459,0;-.7821,1.1062,0;3.5791,2.0695,0;3.2714,3.021,0;8.8093,4.0283,0;9.4785,4.7713,0;9.5154,4.0652,0;

Duplicates CHEMBL5195690_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195690_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195690_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195690_t1.sdf

Formula	C₂₁H₁₆FN₃OS
MW	377.44
InChIKey	BVBALYCDIYUNKN-UHFFFAOYNA-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	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	6.3949
PSA	75.08
MR	106.373
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.17076
PM7_Total_Energy_ev	-4288.59128
PM7_Electronic_Energy_ev	-30514.18996
PM7_Dipole_Debye	1.53108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	-1.611
PM7_COSMO_Area_square_ang	396.78
PM7_COSMO_Volue_cubic_ang	430.24
PM7_Electron_Affinity_ev	1.611
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	6.86
PM7_Global_Hardness_ev	3.43
PM7_Global_Softness_ev	0.2915451895043732
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-0.8575
PM7_Electrophilicity_ev	3.7043266763848397
OPENEYE_Name	(~{E})-[4-(3-fluorophenyl)thiazol-2-yl]-[(6-methoxy-2-naphthyl)methyl]diazene
SMILES	c1cc(cc(c1)F)c2csc(n2)N=NCc3ccc4cc(ccc4c3)OC
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)C/N=N/c1scc(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/h2-11,13H,12H2,1H3
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/h2-11,13H,12H2,1H3/b25-23+
AuxInfo	1/0/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/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;;;;;s3s8;s2s9d12;s4d10;s5d8;s6d9;d7s10;d11s14;;s15;;s18d19;s20;s19w23;s16s21;s17;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s21;/rC:-.77,-2.5338,0;6.0822,2.4854,0;5.748,5.122,0;-.1846,-1.7229,0;5.1242,2.1802,0;6.7032,5.4341,0;-1.7697,-2.4288,0;4.5874,3.8311,0;7.2411,3.7744,0;-1.5886,-.7033,0;-.3065,.9519,0;5.5389,4.1441,0;6.2855,3.4702,0;-.5889,-.8082,0;4.3767,2.853,0;7.4498,4.7602,0;-2.1841,-1.513,0;;1.3131,.9519,0;3.4252,2.5453,0;9.1439,4.3998,0;1.0014,0,0;2.4738,2.2375,0;2.2646,1.2597,0;8.4009,5.0691,0;-3.1786,-1.4086,0;.5007,1.5426,0;-.5659,-2.9902,0;6.4538,2.1509,0;5.3764,5.4565,0;.3126,-1.7751,0;5.0188,1.6914,0;6.807,5.9232,0;-2.0624,-2.8342,0;4.2157,4.1655,0;7.6118,3.4389,0;-1.7906,-.2459,0;-.7821,1.1062,0;3.5791,2.0695,0;3.2714,3.021,0;8.8093,4.0283,0;9.4785,4.7713,0;9.5154,4.0652,0;
Duplicates	CHEMBL5195690_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195690_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195690_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195690_t1.sdf