CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195301_t0 (2537999)

Formula C₂₁H₁₆N₄O₃S

MW 404.44

InChIKey ATGOGSXOBKCLTC-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 5.8137

PSA 124.41

MR 116.267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.92295

PM7_Total_Energy_ev -4597.05729

PM7_Electronic_Energy_ev -33702.92581

PM7_Dipole_Debye 6.93704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -1.631

PM7_COSMO_Area_square_ang 418.26

PM7_COSMO_Volue_cubic_ang 453.43

PM7_Electron_Affinity_ev 1.631

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 6.822

PM7_Global_Hardness_ev 3.411

PM7_Global_Softness_ev 0.2931691586045148

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -0.85275

PM7_Electrophilicity_ev 3.7264385810612723

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

SMILES c1cc(cc2c1cc(cc2)OC)C=NNc3nc(cs3)c4ccc(cc4)[N+](=O)[O-]

Canonical_SMILES COc1ccc2c(c1)ccc(c2)/C=N/Nc1scc(n1)c1ccc(cc1)[N](=O)O

InChI 1/C21H16N4O3S/c1-28-19-9-6-16-10-14(2-3-17(16)11-19)12-22-24-21-23-20(13-29-21)15-4-7-18(8-5-15)25(26)27/h2-13H,1H3,(H,23,24)/f/h24H

InChI_3D 1S/C21H17N4O3S/c1-28-19-9-6-16-10-14(2-3-17(16)11-19)12-22-24-21-23-20(13-29-21)15-4-7-18(8-5-15)25(26)27/h2-13H,1H3,(H,23,24)(H,26,27)/b22-12+

AuxInfo 1/1/N:21,5,1,3,4,2,6,7,8,9,10,20,11,15,14,12,13,16,17,18,19,23,22,24,25,26,27,28,29/E:(4,5)(7,8)(26,27)/F:m/E:m/CRV:25.5/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOSHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;;s2s9;s1s10d12;s3d4;s5d9;s6d7;s8d10;d11s14;;s15;;s18d19;w20;s19s23;s16;s25;d25;s17s21;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s21;s24;/rC:6.4072,-.1352,0;5.0234,-2.4043,0;-.1807,-1.7212,0;-1.583,-.6995,0;5.6579,.5353,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;5.7673,-3.0798,0;4.4926,-.7515,0;6.9372,-1.7855,0;-.3065,.9519,0;5.2328,-1.4264,0;6.1897,-1.117,0;-.5889,-.8082,0;4.7005,.2272,0;-1.7727,-2.4331,0;6.7243,-2.7704,0;;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;-2.3616,-3.2414,0;-1.956,-4.1554,0;-3.3559,-3.1355,0;7.4657,-3.4414,0;.5007,1.5426,0;6.8831,.018,0;4.5475,-2.5574,0;.3166,-1.7734,0;-1.7851,-.2422,0;5.7618,1.0244,0;-.5685,-2.99,0;-2.6719,-1.4575,0;5.662,-3.5686,0;4.0166,-.9046,0;7.4128,-1.631,0;-.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 CHEMBL5195301_t0;CHEMBL5195301_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195301_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195301_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195301_t0.sdf

Formula	C₂₁H₁₆N₄O₃S
MW	404.44
InChIKey	ATGOGSXOBKCLTC-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	5.8137
PSA	124.41
MR	116.267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.92295
PM7_Total_Energy_ev	-4597.05729
PM7_Electronic_Energy_ev	-33702.92581
PM7_Dipole_Debye	6.93704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-1.631
PM7_COSMO_Area_square_ang	418.26
PM7_COSMO_Volue_cubic_ang	453.43
PM7_Electron_Affinity_ev	1.631
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	6.822
PM7_Global_Hardness_ev	3.411
PM7_Global_Softness_ev	0.2931691586045148
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-0.85275
PM7_Electrophilicity_ev	3.7264385810612723
OPENEYE_Name	~{N}-[(~{E})-(6-methoxy-2-naphthyl)methyleneamino]-4-(4-nitrophenyl)thiazol-2-amine
SMILES	c1cc(cc2c1cc(cc2)OC)C=NNc3nc(cs3)c4ccc(cc4)[N+](=O)[O-]
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)/C=N/Nc1scc(n1)c1ccc(cc1)[N](=O)O
InChI	1/C21H16N4O3S/c1-28-19-9-6-16-10-14(2-3-17(16)11-19)12-22-24-21-23-20(13-29-21)15-4-7-18(8-5-15)25(26)27/h2-13H,1H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H17N4O3S/c1-28-19-9-6-16-10-14(2-3-17(16)11-19)12-22-24-21-23-20(13-29-21)15-4-7-18(8-5-15)25(26)27/h2-13H,1H3,(H,23,24)(H,26,27)/b22-12+
AuxInfo	1/1/N:21,5,1,3,4,2,6,7,8,9,10,20,11,15,14,12,13,16,17,18,19,23,22,24,25,26,27,28,29/E:(4,5)(7,8)(26,27)/F:m/E:m/CRV:25.5/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOSHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;;s2s9;s1s10d12;s3d4;s5d9;s6d7;s8d10;d11s14;;s15;;s18d19;w20;s19s23;s16;s25;d25;s17s21;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s21;s24;/rC:6.4072,-.1352,0;5.0234,-2.4043,0;-.1807,-1.7212,0;-1.583,-.6995,0;5.6579,.5353,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;5.7673,-3.0798,0;4.4926,-.7515,0;6.9372,-1.7855,0;-.3065,.9519,0;5.2328,-1.4264,0;6.1897,-1.117,0;-.5889,-.8082,0;4.7005,.2272,0;-1.7727,-2.4331,0;6.7243,-2.7704,0;;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;-2.3616,-3.2414,0;-1.956,-4.1554,0;-3.3559,-3.1355,0;7.4657,-3.4414,0;.5007,1.5426,0;6.8831,.018,0;4.5475,-2.5574,0;.3166,-1.7734,0;-1.7851,-.2422,0;5.7618,1.0244,0;-.5685,-2.99,0;-2.6719,-1.4575,0;5.662,-3.5686,0;4.0166,-.9046,0;7.4128,-1.631,0;-.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	CHEMBL5195301_t0;CHEMBL5195301_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195301_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195301_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195301_t0.sdf