CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195298_p0 (2537994)

Formula C₂₁H₁₉Cl₃N₄OS

MW 481.83

InChIKey SVYCGAZFWIFVEN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 5.9056

PSA 76.71

MR 132.822

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.72329

PM7_Total_Energy_ev -4851.83656

PM7_Electronic_Energy_ev -38733.38757

PM7_Dipole_Debye 8.48708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.994

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 443.86

PM7_COSMO_Volue_cubic_ang 522.26

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 7.994

PM7_Energy_Gap_ev 6.707

PM7_Global_Hardness_ev 3.3535

PM7_Global_Softness_ev 0.2981959147159684

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -0.838375

PM7_Electrophilicity_ev 3.210711234531087

OPENEYE_Name [4-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]thiazol-5-yl]-(2,6-dichlorophenyl)methanone

SMILES c1cc(c(c(c1)Cl)C(=O)c2c(nc(s2)Nc3ccc(cc3)N4CCN(CC4)C)Cl)Cl

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1nc(c(s1)C(=O)c1c(Cl)cccc1Cl)Cl

InChI 1/C21H19Cl3N4OS/c1-27-9-11-28(12-10-27)14-7-5-13(6-8-14)25-21-26-20(24)19(30-21)18(29)17-15(22)3-2-4-16(17)23/h2-8H,9-12H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H19Cl3N4OS/c1-27-9-11-28(12-10-27)14-7-5-13(6-8-14)25-21-26-20(24)19(30-21)18(29)17-15(22)3-2-4-16(17)23/h2-8H,9-12H2,1H3,(H,25,26)

AuxInfo 1/1/N:21,1,6,7,4,5,2,3,19,20,17,18,10,9,11,12,8,16,13,14,15,28,29,30,25,22,24,23,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(22,23)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOSClClClHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;d13;;s8s13;;;s17;s18;;s14d15;s9s17s18;s19s20s21;s10s15;d16;s13s15;s11;s12;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s25;/rC:1.4721,-9.5625,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;2.4674,-9.6595,0;1.059,-8.6461,0;2.6406,-7.933,0;.8674,-1.4976,0;.8674,-3.508,0;3.0538,-8.8494,0;1.6411,-7.8267,0;2.8187,-6.2102,0;3.3199,-5.3448,0;1.7334,-5.008,0;3.227,-7.123,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;2.6489,-4.6015,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;4.2217,-7.2258,0;1.8394,-6.0068,0;4.0486,-8.9507,0;1.2301,-6.9151,0;4.3144,-5.2402,0;1.1807,-9.9688,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;2.6729,-10.1153,0;.5613,-8.5976,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;.4344,-4.758,0;

Duplicates CHEMBL5195298_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195298_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195298_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195298_p0.sdf

Formula	C₂₁H₁₉Cl₃N₄OS
MW	481.83
InChIKey	SVYCGAZFWIFVEN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	5.9056
PSA	76.71
MR	132.822
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.72329
PM7_Total_Energy_ev	-4851.83656
PM7_Electronic_Energy_ev	-38733.38757
PM7_Dipole_Debye	8.48708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.994
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	443.86
PM7_COSMO_Volue_cubic_ang	522.26
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	7.994
PM7_Energy_Gap_ev	6.707
PM7_Global_Hardness_ev	3.3535
PM7_Global_Softness_ev	0.2981959147159684
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-0.838375
PM7_Electrophilicity_ev	3.210711234531087
OPENEYE_Name	[4-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]thiazol-5-yl]-(2,6-dichlorophenyl)methanone
SMILES	c1cc(c(c(c1)Cl)C(=O)c2c(nc(s2)Nc3ccc(cc3)N4CCN(CC4)C)Cl)Cl
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1nc(c(s1)C(=O)c1c(Cl)cccc1Cl)Cl
InChI	1/C21H19Cl3N4OS/c1-27-9-11-28(12-10-27)14-7-5-13(6-8-14)25-21-26-20(24)19(30-21)18(29)17-15(22)3-2-4-16(17)23/h2-8H,9-12H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H19Cl3N4OS/c1-27-9-11-28(12-10-27)14-7-5-13(6-8-14)25-21-26-20(24)19(30-21)18(29)17-15(22)3-2-4-16(17)23/h2-8H,9-12H2,1H3,(H,25,26)
AuxInfo	1/1/N:21,1,6,7,4,5,2,3,19,20,17,18,10,9,11,12,8,16,13,14,15,28,29,30,25,22,24,23,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(22,23)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOSClClClHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;d13;;s8s13;;;s17;s18;;s14d15;s9s17s18;s19s20s21;s10s15;d16;s13s15;s11;s12;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s25;/rC:1.4721,-9.5625,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;2.4674,-9.6595,0;1.059,-8.6461,0;2.6406,-7.933,0;.8674,-1.4976,0;.8674,-3.508,0;3.0538,-8.8494,0;1.6411,-7.8267,0;2.8187,-6.2102,0;3.3199,-5.3448,0;1.7334,-5.008,0;3.227,-7.123,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;2.6489,-4.6015,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;4.2217,-7.2258,0;1.8394,-6.0068,0;4.0486,-8.9507,0;1.2301,-6.9151,0;4.3144,-5.2402,0;1.1807,-9.9688,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;2.6729,-10.1153,0;.5613,-8.5976,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;.4344,-4.758,0;
Duplicates	CHEMBL5195298_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195298_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195298_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195298_p0.sdf