CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100362 (384)

Formula C₂₁H₂₅N₅O₃S

MW 427.52

InChIKey HJYJXJULAXJDRS-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 1.77

logP 4.4897

PSA 143.01

MR 118.655

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.92721

PM7_Total_Energy_ev -4908.464

PM7_Electronic_Energy_ev -43547.2489

PM7_Dipole_Debye 7.55823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 416.07

PM7_COSMO_Volue_cubic_ang 519.19

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 2.97399475939354

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

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

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

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

AuxInfo 1/1/N:16,17,18,1,2,3,4,19,21,5,20,6,8,14,7,10,9,11,12,15,13,24,23,26,22,25,27,29,28,30/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;s5;d4s7;d6;d5s10;d8;;;;s8;s14;;s7;s12;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;-1.5888,-.8039,0;-.3065,.9519,0;2.3591,5.8413,0;-1.8999,-1.7558,0;1.6111,6.5126,0;;-.5889,-.8082,0;-1.0921,-2.3479,0;1.3131,.9519,0;-.2339,-4.8506,0;2.4738,2.2375,0;-2.8519,-2.062,0;-.2371,-5.8506,0;-.0816,6.88,0;2.1499,4.8634,0;-1.0952,-3.3479,0;1.9407,3.8855,0;1.0014,0,0;1.7315,2.9076,0;3.4252,2.5453,0;2.2646,1.2597,0;-1.0984,-4.3479,0;.6337,-4.3533,0;-.2781,-1.7591,0;.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;-1.8814,-.3985,0;-.7821,1.1062,0;-2.6988,-2.538,0;-3.005,-1.5861,0;-3.3279,-2.2151,0;.2629,-5.8522,0;-.737,-5.849,0;-.2386,-6.3506,0;.2546,7.2501,0;-.4177,6.5098,0;-.4517,7.2161,0;1.661,4.968,0;2.6389,4.7588,0;-.5952,-3.3495,0;-1.5952,-3.3463,0;1.4518,3.9901,0;2.4297,3.7809,0;3.5298,3.0342,0;3.7964,2.2102,0;2.6357,.9246,0;-1.5322,-4.5965,0;

Duplicates CHEMBL100362

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100362.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100362.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100362.sdf

Formula	C₂₁H₂₅N₅O₃S
MW	427.52
InChIKey	HJYJXJULAXJDRS-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	1.77
logP	4.4897
PSA	143.01
MR	118.655
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.92721
PM7_Total_Energy_ev	-4908.464
PM7_Electronic_Energy_ev	-43547.2489
PM7_Dipole_Debye	7.55823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	416.07
PM7_COSMO_Volue_cubic_ang	519.19
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	2.97399475939354
OPENEYE_Name	~{N}-[[5-[2-[[(~{E})-~{N}'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]thiazol-4-yl]-3-methyl-2-furyl]methyl]acetamide
SMILES	c1ccc(c(c1)CCN=C(N)Nc2nc(cs2)c3cc(c(o3)CNC(=O)C)C)OC
Canonical_SMILES	COc1ccccc1CC/N=C(/Nc1scc(n1)c1cc(c(o1)CNC(=O)C)C)N
InChI	1/C21H25N5O3S/c1-13-10-18(29-19(13)11-24-14(2)27)16-12-30-21(25-16)26-20(22)23-9-8-15-6-4-5-7-17(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/c1-13-10-18(29-19(13)11-24-14(2)27)16-12-30-21(25-16)26-20(22)23-9-8-15-6-4-5-7-17(15)28-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,24,27)(H3,22,23,25,26)
AuxInfo	1/1/N:16,17,18,1,2,3,4,19,21,5,20,6,8,14,7,10,9,11,12,15,13,24,23,26,22,25,27,29,28,30/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;s5;d4s7;d6;d5s10;d8;;;;s8;s14;;s7;s12;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;-1.5888,-.8039,0;-.3065,.9519,0;2.3591,5.8413,0;-1.8999,-1.7558,0;1.6111,6.5126,0;;-.5889,-.8082,0;-1.0921,-2.3479,0;1.3131,.9519,0;-.2339,-4.8506,0;2.4738,2.2375,0;-2.8519,-2.062,0;-.2371,-5.8506,0;-.0816,6.88,0;2.1499,4.8634,0;-1.0952,-3.3479,0;1.9407,3.8855,0;1.0014,0,0;1.7315,2.9076,0;3.4252,2.5453,0;2.2646,1.2597,0;-1.0984,-4.3479,0;.6337,-4.3533,0;-.2781,-1.7591,0;.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;-1.8814,-.3985,0;-.7821,1.1062,0;-2.6988,-2.538,0;-3.005,-1.5861,0;-3.3279,-2.2151,0;.2629,-5.8522,0;-.737,-5.849,0;-.2386,-6.3506,0;.2546,7.2501,0;-.4177,6.5098,0;-.4517,7.2161,0;1.661,4.968,0;2.6389,4.7588,0;-.5952,-3.3495,0;-1.5952,-3.3463,0;1.4518,3.9901,0;2.4297,3.7809,0;3.5298,3.0342,0;3.7964,2.2102,0;2.6357,.9246,0;-1.5322,-4.5965,0;
Duplicates	CHEMBL100362
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100362.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100362.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100362.sdf