CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112052_s0_t1 (13177)

Formula C₁₆H₁₈N₆OS

MW 342.42

InChIKey PZDNEHQFKBCQRT-XGWGSITRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 3.25068

PSA 144.43

MR 94.9998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.55051

PM7_Total_Energy_ev -3796.45718

PM7_Electronic_Energy_ev -28068.09466

PM7_Dipole_Debye 8.56001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 372.04

PM7_COSMO_Volue_cubic_ang 409.87

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 3.161213652944242

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

SMILES C(#N)CCN=C(N)Nc1nc(cs1)c2cccc(c2)CNC(=O)C

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

InChI 1/C16H18N6OS/c1-11(23)20-9-12-4-2-5-13(8-12)14-10-24-16(21-14)22-15(18)19-7-3-6-17/h2,4-5,8,10H,3,7,9H2,1H3,(H,20,23)(H3,18,19,21,22)/f/h20,22H,18H2

InChI_3D 1S/C16H18N6OS/c1-11(23)20-9-12-4-2-5-13(8-12)14-10-24-16(21-14)22-15(18)19-7-3-6-17/h2,4-5,8,10H,3,7,9H2,1H3,(H,20,23)(H3,18,19,21,22)

AuxInfo 1/1/N:13,2,14,4,3,1,16,5,15,6,11,8,7,9,12,10,17,19,22,21,18,20,23,24/F:m/rA:42nCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3d5;d4s5;d6s7;;;;s11;s1;s8;s14;t1;s9d10;s12;s10s12;s11s15;w12s16;d11;s6s10;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s21;/rC:5.652,.5349,0;-.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;4.9098,1.205,0;-3.1786,-1.4086,0;4.1675,1.8752,0;6.3943,-.1352,0;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;.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;5.2448,1.5762,0;4.5747,.8339,0;-3.2308,-1.9059,0;-3.1264,-.9114,0;4.5026,2.2463,0;3.8324,1.504,0;1.8361,3.3966,0;1.2558,2.7538,0;2.6357,.9246,0;-4.3766,-.8475,0;

Duplicates CHEMBL112052_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112052_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112052_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112052_s0_t1.sdf

Formula	C₁₆H₁₈N₆OS
MW	342.42
InChIKey	PZDNEHQFKBCQRT-XGWGSITRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	3.25068
PSA	144.43
MR	94.9998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.55051
PM7_Total_Energy_ev	-3796.45718
PM7_Electronic_Energy_ev	-28068.09466
PM7_Dipole_Debye	8.56001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	372.04
PM7_COSMO_Volue_cubic_ang	409.87
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	3.161213652944242
OPENEYE_Name	~{N}-[[3-[2-[[(~{E})-~{N}'-(2-cyanoethyl)carbamimidoyl]amino]thiazol-4-yl]phenyl]methyl]acetamide
SMILES	C(#N)CCN=C(N)Nc1nc(cs1)c2cccc(c2)CNC(=O)C
Canonical_SMILES	N#CCC/N=C(/Nc1scc(n1)c1cccc(c1)CNC(=O)C)N
InChI	1/C16H18N6OS/c1-11(23)20-9-12-4-2-5-13(8-12)14-10-24-16(21-14)22-15(18)19-7-3-6-17/h2,4-5,8,10H,3,7,9H2,1H3,(H,20,23)(H3,18,19,21,22)/f/h20,22H,18H2
InChI_3D	1S/C16H18N6OS/c1-11(23)20-9-12-4-2-5-13(8-12)14-10-24-16(21-14)22-15(18)19-7-3-6-17/h2,4-5,8,10H,3,7,9H2,1H3,(H,20,23)(H3,18,19,21,22)
AuxInfo	1/1/N:13,2,14,4,3,1,16,5,15,6,11,8,7,9,12,10,17,19,22,21,18,20,23,24/F:m/rA:42nCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3d5;d4s5;d6s7;;;;s11;s1;s8;s14;t1;s9d10;s12;s10s12;s11s15;w12s16;d11;s6s10;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s21;/rC:5.652,.5349,0;-.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;4.9098,1.205,0;-3.1786,-1.4086,0;4.1675,1.8752,0;6.3943,-.1352,0;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;.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;5.2448,1.5762,0;4.5747,.8339,0;-3.2308,-1.9059,0;-3.1264,-.9114,0;4.5026,2.2463,0;3.8324,1.504,0;1.8361,3.3966,0;1.2558,2.7538,0;2.6357,.9246,0;-4.3766,-.8475,0;
Duplicates	CHEMBL112052_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112052_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112052_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112052_s0_t1.sdf