CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186557 (2528409)

Formula C₂₁H₁₇ClN₆OS

MW 436.92

InChIKey CVEIEBFUSJRUSP-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 5.9181

PSA 120.07

MR 121.55

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.81518

PM7_Total_Energy_ev -4663.86769

PM7_Electronic_Energy_ev -39205.85591

PM7_Dipole_Debye 5.23347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 406.55

PM7_COSMO_Volue_cubic_ang 492.76

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 3.176710920770878

OPENEYE_Name ~{N}-[3-[[5-chloro-2-[[5-(3-thienyl)-2-pyridyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide

SMILES c1cc(cc(c1)NC(=O)C)Nc2c(cnc(n2)Nc3ccc(cn3)c4ccsc4)Cl

Canonical_SMILES CC(=O)Nc1cccc(c1)Nc1nc(ncc1Cl)Nc1ccc(cn1)c1cscc1

InChI 1/C21H17ClN6OS/c1-13(29)25-16-3-2-4-17(9-16)26-20-18(22)11-24-21(28-20)27-19-6-5-14(10-23-19)15-7-8-30-12-15/h2-12H,1H3,(H,25,29)(H2,23,24,26,27,28)/f/h25-27H

InChI_3D 1S/C21H17ClN6OS/c1-13(29)25-16-3-2-4-17(9-16)26-20-18(22)11-24-21(28-20)27-19-6-5-14(10-23-19)15-7-8-30-12-15/h2-12H,1H3,(H,25,29)(H2,23,24,26,27,28)

AuxInfo 1/1/N:21,1,4,3,2,5,6,10,7,8,9,11,20,12,13,15,14,16,17,18,19,30,22,23,26,25,27,24,28,29/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNNNOSClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;d6;;s2d8;s6d11s12;s3d7;d4s7;d9;s5;s16;;;s20;s8d17;s9d19;d18s19;s14s18;s15s20;s17s19;d20;s10s11;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s25;s26;s27;/rC:2.3766,2.6241,0;;1.5127,3.1278,0;3.2479,3.1255,0;-.8675,.4975,0;2.6478,.4034,0;2.3825,4.6293,0;.8675,1.5027,0;-2.6054,4.5025,0;3.3148,-.3416,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;1.5112,4.1279,0;3.2552,4.1306,0;-1.735,5.0051,0;-.8675,1.5027,0;-.8704,4.5027,0;-1.7379,3.0001,0;4.9872,4.1282,0;5.854,4.627,0;0,2.0104,0;-2.6112,3.4975,0;-.8675,3.5027,0;-.0044,5.0028,0;4.1219,4.6294,0;-1.735,2.0001,0;4.9859,3.1282,0;2.8173,-1.2096,0;-1.7337,6.0051,0;2.3752,2.1241,0;0,-.5,0;1.0794,2.8784,0;3.6798,2.8736,0;-1.3001,.2469,0;2.7525,.8923,0;2.3817,5.1293,0;1.3012,1.7514,0;-3.0377,4.7537,0;3.812,-.2893,0;1.4627,-1.3341,0;6.1034,4.1937,0;5.6046,5.0604,0;6.2873,4.8764,0;-.0044,5.5028,0;4.1226,5.1294,0;-2.1673,1.7489,0;

Duplicates CHEMBL5186557

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186557.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186557.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186557.sdf

Formula	C₂₁H₁₇ClN₆OS
MW	436.92
InChIKey	CVEIEBFUSJRUSP-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	5.9181
PSA	120.07
MR	121.55
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.81518
PM7_Total_Energy_ev	-4663.86769
PM7_Electronic_Energy_ev	-39205.85591
PM7_Dipole_Debye	5.23347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	406.55
PM7_COSMO_Volue_cubic_ang	492.76
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	3.176710920770878
OPENEYE_Name	~{N}-[3-[[5-chloro-2-[[5-(3-thienyl)-2-pyridyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide
SMILES	c1cc(cc(c1)NC(=O)C)Nc2c(cnc(n2)Nc3ccc(cn3)c4ccsc4)Cl
Canonical_SMILES	CC(=O)Nc1cccc(c1)Nc1nc(ncc1Cl)Nc1ccc(cn1)c1cscc1
InChI	1/C21H17ClN6OS/c1-13(29)25-16-3-2-4-17(9-16)26-20-18(22)11-24-21(28-20)27-19-6-5-14(10-23-19)15-7-8-30-12-15/h2-12H,1H3,(H,25,29)(H2,23,24,26,27,28)/f/h25-27H
InChI_3D	1S/C21H17ClN6OS/c1-13(29)25-16-3-2-4-17(9-16)26-20-18(22)11-24-21(28-20)27-19-6-5-14(10-23-19)15-7-8-30-12-15/h2-12H,1H3,(H,25,29)(H2,23,24,26,27,28)
AuxInfo	1/1/N:21,1,4,3,2,5,6,10,7,8,9,11,20,12,13,15,14,16,17,18,19,30,22,23,26,25,27,24,28,29/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNNNOSClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;d6;;s2d8;s6d11s12;s3d7;d4s7;d9;s5;s16;;;s20;s8d17;s9d19;d18s19;s14s18;s15s20;s17s19;d20;s10s11;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s25;s26;s27;/rC:2.3766,2.6241,0;;1.5127,3.1278,0;3.2479,3.1255,0;-.8675,.4975,0;2.6478,.4034,0;2.3825,4.6293,0;.8675,1.5027,0;-2.6054,4.5025,0;3.3148,-.3416,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;1.5112,4.1279,0;3.2552,4.1306,0;-1.735,5.0051,0;-.8675,1.5027,0;-.8704,4.5027,0;-1.7379,3.0001,0;4.9872,4.1282,0;5.854,4.627,0;0,2.0104,0;-2.6112,3.4975,0;-.8675,3.5027,0;-.0044,5.0028,0;4.1219,4.6294,0;-1.735,2.0001,0;4.9859,3.1282,0;2.8173,-1.2096,0;-1.7337,6.0051,0;2.3752,2.1241,0;0,-.5,0;1.0794,2.8784,0;3.6798,2.8736,0;-1.3001,.2469,0;2.7525,.8923,0;2.3817,5.1293,0;1.3012,1.7514,0;-3.0377,4.7537,0;3.812,-.2893,0;1.4627,-1.3341,0;6.1034,4.1937,0;5.6046,5.0604,0;6.2873,4.8764,0;-.0044,5.5028,0;4.1226,5.1294,0;-2.1673,1.7489,0;
Duplicates	CHEMBL5186557
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186557.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186557.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186557.sdf