CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197678 (2540572)

Formula C₂₃H₂₄N₄O₃S

MW 436.53

InChIKey ULOQAPXHZSDNHE-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 4.2802

PSA 111.8

MR 120.65

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.197

PM7_Total_Energy_ev -4954.36677

PM7_Electronic_Energy_ev -44425.1743

PM7_Dipole_Debye 8.69969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 418.34

PM7_COSMO_Volue_cubic_ang 518.11

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 3.1876729625625084

OPENEYE_Name ~{N}-benzyl-~{N}-[2-(cyclopropylamino)-2-oxo-ethyl]-2-(2-methoxyanilino)thiazole-4-carboxamide

SMILES c1ccc(cc1)CN(C(=O)c2csc(n2)Nc3ccccc3OC)CC(=O)NC4CC4

Canonical_SMILES COc1ccccc1Nc1scc(n1)C(=O)N(Cc1ccccc1)CC(=O)NC1CC1

InChI 1/C23H24N4O3S/c1-30-20-10-6-5-9-18(20)25-23-26-19(15-31-23)22(29)27(13-16-7-3-2-4-8-16)14-21(28)24-17-11-12-17/h2-10,15,17H,11-14H2,1H3,(H,24,28)(H,25,26)/f/h24-25H

InChI_3D 1S/C23H24N4O3S/c1-30-20-10-6-5-9-18(20)25-23-26-19(15-31-23)22(29)27(13-16-7-3-2-4-8-16)14-21(28)24-17-11-12-17/h2-10,15,17H,11-14H2,1H3,(H,24,28)(H,25,26)

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,9,18,19,22,23,10,11,20,12,14,13,17,16,15,26,25,24,27,29,28,30,31/E:(3,4)(7,8)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10;;s14;;;s18;s18s19;;s11;s17;s14d15;s12s15;s17s20;s16s22s23;d16;d17;s13s21;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s25;s26;/rC:-3.9448,-3.9437,0;-4.353,-3.0308,0;-2.9507,-4.0525,0;4.7046,.2316,0;4.5011,-.7475,0;-3.7611,-2.2184,0;-2.3588,-3.24,0;3.9623,.9017,0;3.5456,-1.0597,0;-.3065,.9519,0;-2.761,-2.3189,0;3.0068,.5895,0;2.7936,-.3927,0;;1.3131,.9519,0;-.5889,-.8082,0;-2.3943,1.1258,0;-4.7668,1.9053,0;-4.4902,2.8663,0;-3.7942,2.1457,0;1.6368,-1.6818,0;-2.1721,-1.5106,0;-1.9888,.2117,0;1.0014,0,0;2.2646,1.2597,0;-3.3887,1.2316,0;-1.5832,-.7024,0;-.1833,-1.7223,0;-1.8054,1.934,0;1.8431,-.7033,0;.5007,1.5426,0;-4.2392,-4.3479,0;-4.8503,-2.9786,0;-2.7486,-4.5098,0;5.1799,.3869,0;4.8737,-1.0809,0;-3.9652,-1.7619,0;-1.8617,-3.2944,0;4.0662,1.3908,0;3.4439,-1.5492,0;-.7821,1.1062,0;-5.264,1.9583,0;-4.7328,1.4065,0;-4.1963,3.2708,0;-4.9395,3.0858,0;-3.3795,2.4251,0;2.126,-1.7849,0;1.1475,-1.5786,0;1.5336,-2.171,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-1.5317,.4145,0;-2.4458,.0089,0;2.3692,1.7486,0;-3.6831,.8275,0;

Duplicates CHEMBL5197678

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197678.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197678.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197678.sdf

Formula	C₂₃H₂₄N₄O₃S
MW	436.53
InChIKey	ULOQAPXHZSDNHE-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	4.2802
PSA	111.8
MR	120.65
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.197
PM7_Total_Energy_ev	-4954.36677
PM7_Electronic_Energy_ev	-44425.1743
PM7_Dipole_Debye	8.69969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	418.34
PM7_COSMO_Volue_cubic_ang	518.11
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	3.1876729625625084
OPENEYE_Name	~{N}-benzyl-~{N}-[2-(cyclopropylamino)-2-oxo-ethyl]-2-(2-methoxyanilino)thiazole-4-carboxamide
SMILES	c1ccc(cc1)CN(C(=O)c2csc(n2)Nc3ccccc3OC)CC(=O)NC4CC4
Canonical_SMILES	COc1ccccc1Nc1scc(n1)C(=O)N(Cc1ccccc1)CC(=O)NC1CC1
InChI	1/C23H24N4O3S/c1-30-20-10-6-5-9-18(20)25-23-26-19(15-31-23)22(29)27(13-16-7-3-2-4-8-16)14-21(28)24-17-11-12-17/h2-10,15,17H,11-14H2,1H3,(H,24,28)(H,25,26)/f/h24-25H
InChI_3D	1S/C23H24N4O3S/c1-30-20-10-6-5-9-18(20)25-23-26-19(15-31-23)22(29)27(13-16-7-3-2-4-8-16)14-21(28)24-17-11-12-17/h2-10,15,17H,11-14H2,1H3,(H,24,28)(H,25,26)
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,9,18,19,22,23,10,11,20,12,14,13,17,16,15,26,25,24,27,29,28,30,31/E:(3,4)(7,8)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10;;s14;;;s18;s18s19;;s11;s17;s14d15;s12s15;s17s20;s16s22s23;d16;d17;s13s21;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s25;s26;/rC:-3.9448,-3.9437,0;-4.353,-3.0308,0;-2.9507,-4.0525,0;4.7046,.2316,0;4.5011,-.7475,0;-3.7611,-2.2184,0;-2.3588,-3.24,0;3.9623,.9017,0;3.5456,-1.0597,0;-.3065,.9519,0;-2.761,-2.3189,0;3.0068,.5895,0;2.7936,-.3927,0;;1.3131,.9519,0;-.5889,-.8082,0;-2.3943,1.1258,0;-4.7668,1.9053,0;-4.4902,2.8663,0;-3.7942,2.1457,0;1.6368,-1.6818,0;-2.1721,-1.5106,0;-1.9888,.2117,0;1.0014,0,0;2.2646,1.2597,0;-3.3887,1.2316,0;-1.5832,-.7024,0;-.1833,-1.7223,0;-1.8054,1.934,0;1.8431,-.7033,0;.5007,1.5426,0;-4.2392,-4.3479,0;-4.8503,-2.9786,0;-2.7486,-4.5098,0;5.1799,.3869,0;4.8737,-1.0809,0;-3.9652,-1.7619,0;-1.8617,-3.2944,0;4.0662,1.3908,0;3.4439,-1.5492,0;-.7821,1.1062,0;-5.264,1.9583,0;-4.7328,1.4065,0;-4.1963,3.2708,0;-4.9395,3.0858,0;-3.3795,2.4251,0;2.126,-1.7849,0;1.1475,-1.5786,0;1.5336,-2.171,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-1.5317,.4145,0;-2.4458,.0089,0;2.3692,1.7486,0;-3.6831,.8275,0;
Duplicates	CHEMBL5197678
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197678.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197678.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197678.sdf