CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185655_p0 (2527452)

Formula C₂₁H₂₁F₂N₅OS

MW 429.49

InChIKey VUUCDNZACXXJSO-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.387

PSA 102.73

MR 122.113

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.50692

PM7_Total_Energy_ev -5195.9587

PM7_Electronic_Energy_ev -39648.72734

PM7_Dipole_Debye 6.16835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.887

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 422.86

PM7_COSMO_Volue_cubic_ang 481.82

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 7.887

PM7_Energy_Gap_ev 7.194

PM7_Global_Hardness_ev 3.597

PM7_Global_Softness_ev 0.2780094523213789

PM7_Chemical_Potential_ev -4.29

PM7_Electronigativity_ev 4.29

PM7_Back_Donation_Energy_ev -0.89925

PM7_Electrophilicity_ev 2.558256880733945

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

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

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1nc(c(s1)C(=O)c1c(F)cccc1F)N

InChI 1/C21H21F2N5OS/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,9-12,24H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H21F2N5OS/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,9-12,24H2,1H3,(H,25,26)

AuxInfo 1/1/N:21,1,6,7,4,5,2,3,19,20,17,18,10,9,11,12,8,16,13,14,15,28,29,25,26,22,24,23,27,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(22,23)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNOFFSHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;d13;;s8s13;;;s17;s18;;s14d15;s9s17s18;s19s20s21;s14;s10s15;d16;s11;s12;s13s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s25;s25;s26;/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;4.3144,-5.2402,0;.8674,-4.508,0;4.2217,-7.2258,0;4.0486,-8.9507,0;1.2301,-6.9151,0;1.8394,-6.0068,0;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;4.5178,-4.7835,0;4.6083,-5.6448,0;.4344,-4.758,0;

Duplicates CHEMBL5185655_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185655_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185655_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185655_p0.sdf

Formula	C₂₁H₂₁F₂N₅OS
MW	429.49
InChIKey	VUUCDNZACXXJSO-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.387
PSA	102.73
MR	122.113
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.50692
PM7_Total_Energy_ev	-5195.9587
PM7_Electronic_Energy_ev	-39648.72734
PM7_Dipole_Debye	6.16835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.887
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	422.86
PM7_COSMO_Volue_cubic_ang	481.82
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	7.887
PM7_Energy_Gap_ev	7.194
PM7_Global_Hardness_ev	3.597
PM7_Global_Softness_ev	0.2780094523213789
PM7_Chemical_Potential_ev	-4.29
PM7_Electronigativity_ev	4.29
PM7_Back_Donation_Energy_ev	-0.89925
PM7_Electrophilicity_ev	2.558256880733945
OPENEYE_Name	[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]thiazol-5-yl]-(2,6-difluorophenyl)methanone
SMILES	c1cc(c(c(c1)F)C(=O)c2c(nc(s2)Nc3ccc(cc3)N4CCN(CC4)C)N)F
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1nc(c(s1)C(=O)c1c(F)cccc1F)N
InChI	1/C21H21F2N5OS/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,9-12,24H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H21F2N5OS/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,9-12,24H2,1H3,(H,25,26)
AuxInfo	1/1/N:21,1,6,7,4,5,2,3,19,20,17,18,10,9,11,12,8,16,13,14,15,28,29,25,26,22,24,23,27,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(22,23)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNOFFSHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;d13;;s8s13;;;s17;s18;;s14d15;s9s17s18;s19s20s21;s14;s10s15;d16;s11;s12;s13s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s25;s25;s26;/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;4.3144,-5.2402,0;.8674,-4.508,0;4.2217,-7.2258,0;4.0486,-8.9507,0;1.2301,-6.9151,0;1.8394,-6.0068,0;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;4.5178,-4.7835,0;4.6083,-5.6448,0;.4344,-4.758,0;
Duplicates	CHEMBL5185655_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185655_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185655_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185655_p0.sdf