CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100133 (140)

Formula C₂₁H₂₅N₅O₃S

MW 427.52

InChIKey UCQCFAXBUZPMFL-DBODBUCMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 4.4897

PSA 143.01

MR 118.655

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.67776

PM7_Total_Energy_ev -4908.50077

PM7_Electronic_Energy_ev -43087.7987

PM7_Dipole_Debye 8.16194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.477

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 418.34

PM7_COSMO_Volue_cubic_ang 516.74

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.477

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 2.882180226434966

OPENEYE_Name ~{N}-[[5-[2-[[(~{E})-~{N}'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]thiazol-4-yl]-2-methyl-3-furyl]methyl]acetamide

SMILES c1ccc(c(c1)CCN=C(N)Nc2nc(cs2)c3cc(c(o3)C)CNC(=O)C)OC

Canonical_SMILES COc1ccccc1CC/N=C(/Nc1scc(n1)c1cc(c(o1)C)CNC(=O)C)N

InChI 1/C21H25N5O3S/c1-13-16(11-24-14(2)27)10-19(29-13)17-12-30-21(25-17)26-20(22)23-9-8-15-6-4-5-7-18(15)28-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,24,27)(H3,22,23,25,26)/f/h24,26H,22H2

InChI_3D 1S/C21H25N5O3S/c1-13-16(11-24-14(2)27)10-19(29-13)17-12-30-21(25-17)26-20(22)23-9-8-15-6-4-5-7-18(15)28-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,24,27)(H3,22,23,25,26)

AuxInfo 1/1/N:16,17,18,1,2,3,4,19,21,5,20,6,12,14,7,8,10,9,11,15,13,24,23,26,22,25,27,29,28,30/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;s5;d4s7;d6;d5s10;d8;;;;s12;s14;;s7;s8;s19;s10d13;w15s21;s15;s13s15;s14s20;d14;s11s12;s9s18;s6s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;s25;s26;/rC:3.5257,7.1257,0;2.7874,7.8001,0;3.3165,6.1478,0;1.8301,7.4936,0;-.2782,-1.7587,0;-.3065,.9519,0;2.3591,5.8413,0;-1.089,-2.3466,0;1.6111,6.5126,0;;-.5889,-.8082,0;-1.9002,-1.7591,0;1.3131,.9519,0;-1.9543,-4.8469,0;2.4738,2.2375,0;-2.8511,-2.0686,0;-1.954,-5.8469,0;-.0816,6.88,0;2.1499,4.8634,0;-1.0887,-3.3466,0;1.9407,3.8855,0;1.0014,0,0;1.7315,2.9076,0;3.4252,2.5453,0;2.2646,1.2597,0;-1.0884,-4.3466,0;-2.8205,-4.3471,0;-1.5892,-.8039,0;.6587,6.2077,0;.5007,1.5426,0;4.0019,7.2782,0;2.8941,8.2886,0;3.6871,5.8122,0;1.4609,7.8309,0;.1974,-1.913,0;-.7821,1.1062,0;-3.0058,-1.5932,0;-2.6963,-2.5441,0;-3.3265,-2.2233,0;-1.454,-5.8467,0;-2.454,-5.847,0;-1.9539,-6.3469,0;.2546,7.2501,0;-.4177,6.5098,0;-.4517,7.2161,0;1.661,4.968,0;2.6389,4.7588,0;-1.5887,-3.3468,0;-.5887,-3.3465,0;1.4518,3.9901,0;2.4297,3.7809,0;3.5298,3.0342,0;3.7964,2.2102,0;2.6357,.9246,0;-.6553,-4.5965,0;

Duplicates CHEMBL100133

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100133.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100133.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100133.sdf

Formula	C₂₁H₂₅N₅O₃S
MW	427.52
InChIKey	UCQCFAXBUZPMFL-DBODBUCMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	4.4897
PSA	143.01
MR	118.655
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.67776
PM7_Total_Energy_ev	-4908.50077
PM7_Electronic_Energy_ev	-43087.7987
PM7_Dipole_Debye	8.16194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.477
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	418.34
PM7_COSMO_Volue_cubic_ang	516.74
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.477
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	2.882180226434966
OPENEYE_Name	~{N}-[[5-[2-[[(~{E})-~{N}'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]thiazol-4-yl]-2-methyl-3-furyl]methyl]acetamide
SMILES	c1ccc(c(c1)CCN=C(N)Nc2nc(cs2)c3cc(c(o3)C)CNC(=O)C)OC
Canonical_SMILES	COc1ccccc1CC/N=C(/Nc1scc(n1)c1cc(c(o1)C)CNC(=O)C)N
InChI	1/C21H25N5O3S/c1-13-16(11-24-14(2)27)10-19(29-13)17-12-30-21(25-17)26-20(22)23-9-8-15-6-4-5-7-18(15)28-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,24,27)(H3,22,23,25,26)/f/h24,26H,22H2
InChI_3D	1S/C21H25N5O3S/c1-13-16(11-24-14(2)27)10-19(29-13)17-12-30-21(25-17)26-20(22)23-9-8-15-6-4-5-7-18(15)28-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,24,27)(H3,22,23,25,26)
AuxInfo	1/1/N:16,17,18,1,2,3,4,19,21,5,20,6,12,14,7,8,10,9,11,15,13,24,23,26,22,25,27,29,28,30/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;s5;d4s7;d6;d5s10;d8;;;;s12;s14;;s7;s8;s19;s10d13;w15s21;s15;s13s15;s14s20;d14;s11s12;s9s18;s6s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;s25;s26;/rC:3.5257,7.1257,0;2.7874,7.8001,0;3.3165,6.1478,0;1.8301,7.4936,0;-.2782,-1.7587,0;-.3065,.9519,0;2.3591,5.8413,0;-1.089,-2.3466,0;1.6111,6.5126,0;;-.5889,-.8082,0;-1.9002,-1.7591,0;1.3131,.9519,0;-1.9543,-4.8469,0;2.4738,2.2375,0;-2.8511,-2.0686,0;-1.954,-5.8469,0;-.0816,6.88,0;2.1499,4.8634,0;-1.0887,-3.3466,0;1.9407,3.8855,0;1.0014,0,0;1.7315,2.9076,0;3.4252,2.5453,0;2.2646,1.2597,0;-1.0884,-4.3466,0;-2.8205,-4.3471,0;-1.5892,-.8039,0;.6587,6.2077,0;.5007,1.5426,0;4.0019,7.2782,0;2.8941,8.2886,0;3.6871,5.8122,0;1.4609,7.8309,0;.1974,-1.913,0;-.7821,1.1062,0;-3.0058,-1.5932,0;-2.6963,-2.5441,0;-3.3265,-2.2233,0;-1.454,-5.8467,0;-2.454,-5.847,0;-1.9539,-6.3469,0;.2546,7.2501,0;-.4177,6.5098,0;-.4517,7.2161,0;1.661,4.968,0;2.6389,4.7588,0;-1.5887,-3.3468,0;-.5887,-3.3465,0;1.4518,3.9901,0;2.4297,3.7809,0;3.5298,3.0342,0;3.7964,2.2102,0;2.6357,.9246,0;-.6553,-4.5965,0;
Duplicates	CHEMBL100133
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100133.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100133.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100133.sdf