CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100132_s0_t0 (138)

Formula C₁₉H₂₁N₅O₂S

MW 383.47

InChIKey DDUGCXRIJMLBFH-GCKGKUMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 4.1727

PSA 131.28

MR 107.197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.79646

PM7_Total_Energy_ev -4313.48613

PM7_Electronic_Energy_ev -32661.885

PM7_Dipole_Debye 7.3352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 415.25

PM7_COSMO_Volue_cubic_ang 454.24

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 3.2434603091433063

OPENEYE_Name ~{N}-[[5-[2-[[~{N}-(2-phenylethyl)carbamimidoyl]amino]thiazol-4-yl]-2-furyl]methyl]acetamide

SMILES c1ccc(cc1)CCNC(=N)Nc2nc(cs2)c3ccc(o3)CNC(=O)C

Canonical_SMILES N=C(Nc1scc(n1)c1ccc(o1)CNC(=O)C)NCCc1ccccc1

InChI 1/C19H21N5O2S/c1-13(25)22-11-15-7-8-17(26-15)16-12-27-19(23-16)24-18(20)21-10-9-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,22,25)(H3,20,21,23,24)/f/h20-22,24H

InChI_3D 1S/C19H21N5O2S/c1-13(25)22-11-15-7-8-17(26-15)16-12-27-19(23-16)24-18(20)21-10-9-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,22,25)(H3,20,21,23,24)

AuxInfo 1/1/N:16,1,2,3,4,5,7,6,17,19,18,8,14,9,12,10,11,15,13,21,24,23,20,22,25,26,27/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d4s5;d8;d6s10;d7;;;;s14;s9;s12;s17;s10d13;w15;s13s15;s14s18;s15s19;d14;s11s12;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s24;/rC:7.6773,-2.4603,0;6.7267,-2.7708,0;7.8893,-1.483,0;5.9806,-2.0972,0;7.1432,-.8094,0;-1.5888,-.8039,0;-1.8999,-1.7558,0;-.3065,.9519,0;6.1851,-1.1131,0;;-.5889,-.8082,0;-1.0921,-2.3479,0;1.3131,.9519,0;-.2339,-4.8506,0;3.0068,.5895,0;-.2371,-5.8506,0;5.4428,-.4429,0;-1.0952,-3.3479,0;4.7005,.2272,0;1.0014,0,0;2.7976,-.3883,0;2.2646,1.2597,0;-1.0984,-4.3479,0;3.9583,.8973,0;.6337,-4.3533,0;-.2781,-1.7591,0;.5007,1.5426,0;8.0484,-2.7953,0;6.6228,-3.2599,0;8.3653,-1.3298,0;5.5053,-2.2525,0;7.2493,-.3207,0;-1.8814,-.3985,0;-2.3759,-1.9089,0;-.7821,1.1062,0;.2629,-5.8522,0;-.737,-5.849,0;-.2386,-6.3506,0;5.1077,-.8141,0;5.7779,-.0718,0;-.5952,-3.3495,0;-1.5952,-3.3463,0;4.3655,-.144,0;5.0356,.5983,0;3.1687,-.7234,0;2.3692,1.7486,0;-1.5322,-4.5965,0;4.0629,1.3862,0;

Duplicates CHEMBL100132_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100132_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100132_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100132_s0_t0.sdf

Formula	C₁₉H₂₁N₅O₂S
MW	383.47
InChIKey	DDUGCXRIJMLBFH-GCKGKUMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	4.1727
PSA	131.28
MR	107.197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.79646
PM7_Total_Energy_ev	-4313.48613
PM7_Electronic_Energy_ev	-32661.885
PM7_Dipole_Debye	7.3352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	415.25
PM7_COSMO_Volue_cubic_ang	454.24
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	3.2434603091433063
OPENEYE_Name	~{N}-[[5-[2-[[~{N}-(2-phenylethyl)carbamimidoyl]amino]thiazol-4-yl]-2-furyl]methyl]acetamide
SMILES	c1ccc(cc1)CCNC(=N)Nc2nc(cs2)c3ccc(o3)CNC(=O)C
Canonical_SMILES	N=C(Nc1scc(n1)c1ccc(o1)CNC(=O)C)NCCc1ccccc1
InChI	1/C19H21N5O2S/c1-13(25)22-11-15-7-8-17(26-15)16-12-27-19(23-16)24-18(20)21-10-9-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,22,25)(H3,20,21,23,24)/f/h20-22,24H
InChI_3D	1S/C19H21N5O2S/c1-13(25)22-11-15-7-8-17(26-15)16-12-27-19(23-16)24-18(20)21-10-9-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,22,25)(H3,20,21,23,24)
AuxInfo	1/1/N:16,1,2,3,4,5,7,6,17,19,18,8,14,9,12,10,11,15,13,21,24,23,20,22,25,26,27/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d4s5;d8;d6s10;d7;;;;s14;s9;s12;s17;s10d13;w15;s13s15;s14s18;s15s19;d14;s11s12;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s24;/rC:7.6773,-2.4603,0;6.7267,-2.7708,0;7.8893,-1.483,0;5.9806,-2.0972,0;7.1432,-.8094,0;-1.5888,-.8039,0;-1.8999,-1.7558,0;-.3065,.9519,0;6.1851,-1.1131,0;;-.5889,-.8082,0;-1.0921,-2.3479,0;1.3131,.9519,0;-.2339,-4.8506,0;3.0068,.5895,0;-.2371,-5.8506,0;5.4428,-.4429,0;-1.0952,-3.3479,0;4.7005,.2272,0;1.0014,0,0;2.7976,-.3883,0;2.2646,1.2597,0;-1.0984,-4.3479,0;3.9583,.8973,0;.6337,-4.3533,0;-.2781,-1.7591,0;.5007,1.5426,0;8.0484,-2.7953,0;6.6228,-3.2599,0;8.3653,-1.3298,0;5.5053,-2.2525,0;7.2493,-.3207,0;-1.8814,-.3985,0;-2.3759,-1.9089,0;-.7821,1.1062,0;.2629,-5.8522,0;-.737,-5.849,0;-.2386,-6.3506,0;5.1077,-.8141,0;5.7779,-.0718,0;-.5952,-3.3495,0;-1.5952,-3.3463,0;4.3655,-.144,0;5.0356,.5983,0;3.1687,-.7234,0;2.3692,1.7486,0;-1.5322,-4.5965,0;4.0629,1.3862,0;
Duplicates	CHEMBL100132_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100132_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100132_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100132_s0_t0.sdf