CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111924_s0_t1 (13030)

Formula C₁₅H₁₉N₅O₂S

MW 333.41

InChIKey OJQGPCXLDVRTFU-XVCFEXFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 2.3293

PSA 140.87

MR 91.6056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.27642

PM7_Total_Energy_ev -3796.70338

PM7_Electronic_Energy_ev -27754.72117

PM7_Dipole_Debye 8.38137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 354.33

PM7_COSMO_Volue_cubic_ang 390.34

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.666

PM7_Global_Hardness_ev 3.833

PM7_Global_Softness_ev 0.26089225150013046

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -0.95825

PM7_Electrophilicity_ev 3.093777719801722

OPENEYE_Name ~{N}-[[3-[2-[[(~{E})-~{N}'-(2-hydroxyethyl)carbamimidoyl]amino]thiazol-4-yl]phenyl]methyl]acetamide

SMILES c1cc(cc(c1)CNC(=O)C)c2csc(n2)NC(=NCCO)N

Canonical_SMILES OCC/N=C(/Nc1scc(n1)c1cccc(c1)CNC(=O)C)N

InChI 1/C15H19N5O2S/c1-10(22)18-8-11-3-2-4-12(7-11)13-9-23-15(19-13)20-14(16)17-5-6-21/h2-4,7,9,21H,5-6,8H2,1H3,(H,18,22)(H3,16,17,19,20)/f/h18,20H,16H2

InChI_3D 1S/C15H19N5O2S/c1-10(22)18-8-11-3-2-4-12(7-11)13-9-23-15(19-13)20-14(16)17-5-6-21/h2-4,7,9,21H,5-6,8H2,1H3,(H,18,22)(H3,16,17,19,20)

AuxInfo 1/1/N:12,1,3,2,14,15,4,13,5,10,7,6,8,11,9,17,20,19,16,18,22,21,23/F:m/rA:42nCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;;;s10;s7;;s14;s8d9;s11;s9s11;s10s13;w11s14;d10;s15;s5s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s19;s22;/rC:-.77,-2.5338,0;-.1846,-1.7229,0;-1.7697,-2.4288,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;-2.1841,-1.513,0;;1.3131,.9519,0;-4.7608,-2.1133,0;2.4738,2.2375,0;-5.7554,-2.0089,0;-3.1786,-1.4086,0;4.1675,1.8752,0;4.9098,1.205,0;1.0014,0,0;1.7315,2.9076,0;2.2646,1.2597,0;-4.1731,-1.3042,0;3.4252,2.5453,0;-4.354,-3.0268,0;5.652,.5349,0;.5007,1.5426,0;-.5659,-2.9902,0;.3126,-1.7751,0;-2.0624,-2.8342,0;-1.7906,-.2459,0;-.7821,1.1062,0;-5.8076,-2.5062,0;-5.7031,-1.5116,0;-6.2526,-1.9567,0;-3.2308,-1.9059,0;-3.1264,-.9114,0;4.5026,2.2463,0;3.8324,1.504,0;4.5747,.8339,0;5.2448,1.5762,0;1.8361,3.3966,0;1.2558,2.7538,0;2.6357,.9246,0;-4.3766,-.8475,0;5.5474,.046,0;

Duplicates CHEMBL111924_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111924_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111924_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111924_s0_t1.sdf

Formula	C₁₅H₁₉N₅O₂S
MW	333.41
InChIKey	OJQGPCXLDVRTFU-XVCFEXFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	2.3293
PSA	140.87
MR	91.6056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.27642
PM7_Total_Energy_ev	-3796.70338
PM7_Electronic_Energy_ev	-27754.72117
PM7_Dipole_Debye	8.38137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	354.33
PM7_COSMO_Volue_cubic_ang	390.34
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.666
PM7_Global_Hardness_ev	3.833
PM7_Global_Softness_ev	0.26089225150013046
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-0.95825
PM7_Electrophilicity_ev	3.093777719801722
OPENEYE_Name	~{N}-[[3-[2-[[(~{E})-~{N}'-(2-hydroxyethyl)carbamimidoyl]amino]thiazol-4-yl]phenyl]methyl]acetamide
SMILES	c1cc(cc(c1)CNC(=O)C)c2csc(n2)NC(=NCCO)N
Canonical_SMILES	OCC/N=C(/Nc1scc(n1)c1cccc(c1)CNC(=O)C)N
InChI	1/C15H19N5O2S/c1-10(22)18-8-11-3-2-4-12(7-11)13-9-23-15(19-13)20-14(16)17-5-6-21/h2-4,7,9,21H,5-6,8H2,1H3,(H,18,22)(H3,16,17,19,20)/f/h18,20H,16H2
InChI_3D	1S/C15H19N5O2S/c1-10(22)18-8-11-3-2-4-12(7-11)13-9-23-15(19-13)20-14(16)17-5-6-21/h2-4,7,9,21H,5-6,8H2,1H3,(H,18,22)(H3,16,17,19,20)
AuxInfo	1/1/N:12,1,3,2,14,15,4,13,5,10,7,6,8,11,9,17,20,19,16,18,22,21,23/F:m/rA:42nCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;;;s10;s7;;s14;s8d9;s11;s9s11;s10s13;w11s14;d10;s15;s5s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s19;s22;/rC:-.77,-2.5338,0;-.1846,-1.7229,0;-1.7697,-2.4288,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;-2.1841,-1.513,0;;1.3131,.9519,0;-4.7608,-2.1133,0;2.4738,2.2375,0;-5.7554,-2.0089,0;-3.1786,-1.4086,0;4.1675,1.8752,0;4.9098,1.205,0;1.0014,0,0;1.7315,2.9076,0;2.2646,1.2597,0;-4.1731,-1.3042,0;3.4252,2.5453,0;-4.354,-3.0268,0;5.652,.5349,0;.5007,1.5426,0;-.5659,-2.9902,0;.3126,-1.7751,0;-2.0624,-2.8342,0;-1.7906,-.2459,0;-.7821,1.1062,0;-5.8076,-2.5062,0;-5.7031,-1.5116,0;-6.2526,-1.9567,0;-3.2308,-1.9059,0;-3.1264,-.9114,0;4.5026,2.2463,0;3.8324,1.504,0;4.5747,.8339,0;5.2448,1.5762,0;1.8361,3.3966,0;1.2558,2.7538,0;2.6357,.9246,0;-4.3766,-.8475,0;5.5474,.046,0;
Duplicates	CHEMBL111924_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111924_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111924_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111924_s0_t1.sdf