CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191512 (2533846)

Formula C₁₆H₁₆N₄O₂S

MW 328.39

InChIKey VRBFSPXSSUIMQI-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.2658

PSA 89.44

MR 89.4187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.13871

PM7_Total_Energy_ev -3690.85812

PM7_Electronic_Energy_ev -26357.75608

PM7_Dipole_Debye 2.0104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.031

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 338.66

PM7_COSMO_Volue_cubic_ang 370.61

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 8.031

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -4.176

PM7_Electronigativity_ev 4.176

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 2.261864591439689

OPENEYE_Name ~{N}-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)thiazol-2-amine

SMILES c1cc(c2c(c1)OCO2)CNc3nc(c(s3)c4ccn(n4)C)C

Canonical_SMILES Cn1ccc(n1)c1sc(nc1C)NCc1cccc2c1OCO2

InChI 1/C16H16N4O2S/c1-10-15(12-6-7-20(2)19-12)23-16(18-10)17-8-11-4-3-5-13-14(11)22-9-21-13/h3-7H,8-9H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H16N4O2S/c1-10-15(12-6-7-20(2)19-12)23-16(18-10)17-8-11-4-3-5-13-14(11)22-9-21-13/h3-7H,8-9H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:14,15,1,2,3,4,5,16,13,11,6,9,7,8,10,12,20,18,17,19,21,22,23/F:m/rA:39nCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;d6s7;s4;s9;d10;;;s11;;s6;d9;s11d12;s5s15s17;s12s16;s7s13;s8s13;s10s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:-3.7119,-2.6549,0;-3.5021,-1.6712,0;-4.6668,-2.9705,0;;1.0015,0,0;-4.2471,-1.0031,0;-5.4097,-2.2927,0;-5.1996,-1.3077,0;-.3065,.9518,0;-1.2577,1.2604,0;-1.5642,2.2123,0;-2.8773,1.2604,0;-6.8204,-1.4768,0;-.9754,3.0206,0;2.2648,1.2595,0;-4.0379,-.0253,0;.5008,1.5426,0;-2.5656,2.2123,0;1.3133,.9518,0;-3.8287,.9526,0;-6.4113,-2.397,0;-6.0714,-.8034,0;-2.0649,.6697,0;-3.3396,-2.9886,0;-3.0267,-1.5164,0;-4.7711,-3.4595,0;-.2944,-.4041,0;1.2949,-.4049,0;-7.2535,-1.7265,0;-7.114,-1.0721,0;-1.3795,3.315,0;-.5712,2.7262,0;-.681,3.4247,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-4.5269,.0793,0;-3.549,-.1299,0;-4.1999,1.2877,0;

Duplicates CHEMBL5191512

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191512.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191512.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191512.sdf

Formula	C₁₆H₁₆N₄O₂S
MW	328.39
InChIKey	VRBFSPXSSUIMQI-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.2658
PSA	89.44
MR	89.4187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.13871
PM7_Total_Energy_ev	-3690.85812
PM7_Electronic_Energy_ev	-26357.75608
PM7_Dipole_Debye	2.0104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.031
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	338.66
PM7_COSMO_Volue_cubic_ang	370.61
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	8.031
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-4.176
PM7_Electronigativity_ev	4.176
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	2.261864591439689
OPENEYE_Name	~{N}-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)thiazol-2-amine
SMILES	c1cc(c2c(c1)OCO2)CNc3nc(c(s3)c4ccn(n4)C)C
Canonical_SMILES	Cn1ccc(n1)c1sc(nc1C)NCc1cccc2c1OCO2
InChI	1/C16H16N4O2S/c1-10-15(12-6-7-20(2)19-12)23-16(18-10)17-8-11-4-3-5-13-14(11)22-9-21-13/h3-7H,8-9H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H16N4O2S/c1-10-15(12-6-7-20(2)19-12)23-16(18-10)17-8-11-4-3-5-13-14(11)22-9-21-13/h3-7H,8-9H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:14,15,1,2,3,4,5,16,13,11,6,9,7,8,10,12,20,18,17,19,21,22,23/F:m/rA:39nCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;d6s7;s4;s9;d10;;;s11;;s6;d9;s11d12;s5s15s17;s12s16;s7s13;s8s13;s10s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:-3.7119,-2.6549,0;-3.5021,-1.6712,0;-4.6668,-2.9705,0;;1.0015,0,0;-4.2471,-1.0031,0;-5.4097,-2.2927,0;-5.1996,-1.3077,0;-.3065,.9518,0;-1.2577,1.2604,0;-1.5642,2.2123,0;-2.8773,1.2604,0;-6.8204,-1.4768,0;-.9754,3.0206,0;2.2648,1.2595,0;-4.0379,-.0253,0;.5008,1.5426,0;-2.5656,2.2123,0;1.3133,.9518,0;-3.8287,.9526,0;-6.4113,-2.397,0;-6.0714,-.8034,0;-2.0649,.6697,0;-3.3396,-2.9886,0;-3.0267,-1.5164,0;-4.7711,-3.4595,0;-.2944,-.4041,0;1.2949,-.4049,0;-7.2535,-1.7265,0;-7.114,-1.0721,0;-1.3795,3.315,0;-.5712,2.7262,0;-.681,3.4247,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-4.5269,.0793,0;-3.549,-.1299,0;-4.1999,1.2877,0;
Duplicates	CHEMBL5191512
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191512.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191512.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191512.sdf