CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112196_s0_t0 (13356)

Formula C₂₂H₂₅N₅OS

MW 407.53

InChIKey JYWDSNLIAUHZJA-SVLIQKSNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.9698

PSA 118.14

MR 119.738

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.40775

PM7_Total_Energy_ev -4441.71135

PM7_Electronic_Energy_ev -36636.72999

PM7_Dipole_Debye 8.45967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 450.93

PM7_COSMO_Volue_cubic_ang 499.07

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 3.248311420469193

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

SMILES c1ccc(cc1)CCCNC(=N)Nc2nc(cs2)c3cccc(c3)CNC(=O)C

Canonical_SMILES N=C(Nc1scc(n1)c1cccc(c1)CNC(=O)C)NCCCc1ccccc1

InChI 1/C22H25N5OS/c1-16(28)25-14-18-9-5-11-19(13-18)20-15-29-22(26-20)27-21(23)24-12-6-10-17-7-3-2-4-8-17/h2-5,7-9,11,13,15H,6,10,12,14H2,1H3,(H,25,28)(H3,23,24,26,27)/f/h23-25,27H

InChI_3D 1S/C22H25N5OS/c1-16(28)25-14-18-9-5-11-19(13-18)20-15-29-22(26-20)27-21(23)24-12-6-10-17-7-3-2-4-8-17/h2-5,7-9,11,13,15H,6,10,12,14H2,1H3,(H,25,28)(H3,23,24,26,27)

AuxInfo 1/1/N:18,1,2,3,4,21,6,7,8,19,5,22,9,20,10,16,12,13,11,14,17,15,24,27,26,23,25,28,29/E:(3,4)(7,8)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d9;d6s7;d8s9;d10s11;;;;s16;s12;s13;s19;s21;s14d15;w17;s15s17;s16s20;s17s22;d16;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;/rC:8.4195,-3.1304,0;7.4689,-3.4409,0;8.6316,-2.1531,0;-.77,-2.5338,0;-.1846,-1.7229,0;6.7228,-2.7673,0;7.8855,-1.4795,0;-1.7697,-2.4288,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;6.9273,-1.7832,0;-2.1841,-1.513,0;;1.3131,.9519,0;-4.7608,-2.1133,0;3.0068,.5895,0;-5.7554,-2.0089,0;6.1851,-1.1131,0;-3.1786,-1.4086,0;5.4428,-.4429,0;4.7005,.2272,0;1.0014,0,0;2.7976,-.3883,0;2.2646,1.2597,0;-4.1731,-1.3042,0;3.9583,.8973,0;-4.354,-3.0268,0;.5007,1.5426,0;8.7907,-3.4654,0;7.3651,-3.93,0;9.1076,-1.9999,0;-.5659,-2.9902,0;.3126,-1.7751,0;6.2476,-2.9226,0;7.9915,-.9909,0;-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;5.85,-1.4842,0;6.5201,-.7419,0;-3.2308,-1.9059,0;-3.1264,-.9114,0;5.1077,-.8141,0;5.7779,-.0718,0;4.3655,-.144,0;5.0356,.5983,0;3.1687,-.7234,0;2.3692,1.7486,0;-4.3766,-.8475,0;4.0629,1.3862,0;

Duplicates CHEMBL112196_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112196_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112196_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112196_s0_t0.sdf

Formula	C₂₂H₂₅N₅OS
MW	407.53
InChIKey	JYWDSNLIAUHZJA-SVLIQKSNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.9698
PSA	118.14
MR	119.738
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.40775
PM7_Total_Energy_ev	-4441.71135
PM7_Electronic_Energy_ev	-36636.72999
PM7_Dipole_Debye	8.45967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	450.93
PM7_COSMO_Volue_cubic_ang	499.07
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	3.248311420469193
OPENEYE_Name	~{N}-[[3-[2-[[~{N}-(3-phenylpropyl)carbamimidoyl]amino]thiazol-4-yl]phenyl]methyl]acetamide
SMILES	c1ccc(cc1)CCCNC(=N)Nc2nc(cs2)c3cccc(c3)CNC(=O)C
Canonical_SMILES	N=C(Nc1scc(n1)c1cccc(c1)CNC(=O)C)NCCCc1ccccc1
InChI	1/C22H25N5OS/c1-16(28)25-14-18-9-5-11-19(13-18)20-15-29-22(26-20)27-21(23)24-12-6-10-17-7-3-2-4-8-17/h2-5,7-9,11,13,15H,6,10,12,14H2,1H3,(H,25,28)(H3,23,24,26,27)/f/h23-25,27H
InChI_3D	1S/C22H25N5OS/c1-16(28)25-14-18-9-5-11-19(13-18)20-15-29-22(26-20)27-21(23)24-12-6-10-17-7-3-2-4-8-17/h2-5,7-9,11,13,15H,6,10,12,14H2,1H3,(H,25,28)(H3,23,24,26,27)
AuxInfo	1/1/N:18,1,2,3,4,21,6,7,8,19,5,22,9,20,10,16,12,13,11,14,17,15,24,27,26,23,25,28,29/E:(3,4)(7,8)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d9;d6s7;d8s9;d10s11;;;;s16;s12;s13;s19;s21;s14d15;w17;s15s17;s16s20;s17s22;d16;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;/rC:8.4195,-3.1304,0;7.4689,-3.4409,0;8.6316,-2.1531,0;-.77,-2.5338,0;-.1846,-1.7229,0;6.7228,-2.7673,0;7.8855,-1.4795,0;-1.7697,-2.4288,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;6.9273,-1.7832,0;-2.1841,-1.513,0;;1.3131,.9519,0;-4.7608,-2.1133,0;3.0068,.5895,0;-5.7554,-2.0089,0;6.1851,-1.1131,0;-3.1786,-1.4086,0;5.4428,-.4429,0;4.7005,.2272,0;1.0014,0,0;2.7976,-.3883,0;2.2646,1.2597,0;-4.1731,-1.3042,0;3.9583,.8973,0;-4.354,-3.0268,0;.5007,1.5426,0;8.7907,-3.4654,0;7.3651,-3.93,0;9.1076,-1.9999,0;-.5659,-2.9902,0;.3126,-1.7751,0;6.2476,-2.9226,0;7.9915,-.9909,0;-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;5.85,-1.4842,0;6.5201,-.7419,0;-3.2308,-1.9059,0;-3.1264,-.9114,0;5.1077,-.8141,0;5.7779,-.0718,0;4.3655,-.144,0;5.0356,.5983,0;3.1687,-.7234,0;2.3692,1.7486,0;-4.3766,-.8475,0;4.0629,1.3862,0;
Duplicates	CHEMBL112196_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112196_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112196_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112196_s0_t0.sdf