CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01254_p0 (1479)

Formula C₂₂H₂₆ClN₇O₂S

MW 488.01

InChIKey ZBNZXTGUTAYRHI-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.4624

PSA 134.75

MR 138.633

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.29425

PM7_Total_Energy_ev -5389.74481

PM7_Electronic_Energy_ev -45047.98071

PM7_Dipole_Debye 4.77677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 494.31

PM7_COSMO_Volue_cubic_ang 554.97

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 3.290507546187874

OPENEYE_Name ~{N}-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide

SMILES c1cc(c(c(c1)Cl)NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)C

Canonical_SMILES OCCN1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl

InChI 1/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/f/h27-28H

InChI_3D 1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)

AuxInfo 1/1/N:19,20,1,2,3,17,18,15,16,21,22,4,5,6,12,8,9,11,10,7,14,13,33,23,25,24,29,28,27,26,31,30,32/E:(6,7)(8,9)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;d3s7;d5;d4;s4;;;s9;;;s15;s16;s6;s12;;s21;s5d13;s10d12;d11s12;s10s15s16;s17s18s21;s7s14;s11s13;d14;s22;s9s13;s8;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s28;s29;s31;/rC:7.7085,-1.0029,0;7.1173,-.1963,0;7.3008,-1.9217,0;;2.8183,-3.2032,0;6.1226,-.2991,0;5.7149,-1.2179,0;6.3019,-2.0339,0;3.3172,-2.3364,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;4.3119,-2.2336,0;-1.7306,.9977,0;-.8676,2.5026,0;-2.6025,1.4977,0;-1.7395,3.0026,0;5.535,.51,0;2.6023,1.5026,0;-3.4787,3.0002,0;-4.3462,3.4977,0;1.8391,-2.9936,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-2.6112,2.5027,0;4.7202,-1.3208,0;.8674,-1.4976,0;4.8983,-3.0436,0;-5.2136,3.9951,0;2.6514,-1.5899,0;5.8963,-2.9479,0;8.2056,-.9493,0;7.3201,.2608,0;7.5963,-2.3249,0;-.4327,-.2506,0;3.0217,-3.6599,0;-1.4074,.6162,0;-2.0506,.6135,0;-.6975,2.9728,0;-.3751,2.4163,0;-2.7713,1.0271,0;-3.0955,1.5812,0;-2.0605,3.386,0;-1.4185,3.386,0;5.9396,.8038,0;5.1304,.2162,0;5.2412,.9146,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-3.23,3.4339,0;-3.7275,2.5664,0;-4.5949,3.0639,0;-4.0974,3.9314,0;4.427,-.9158,0;.4344,-1.7476,0;-5.6459,3.7439,0;

Duplicates DB01254_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01254_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01254_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01254_p0.sdf

Formula	C₂₂H₂₆ClN₇O₂S
MW	488.01
InChIKey	ZBNZXTGUTAYRHI-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.4624
PSA	134.75
MR	138.633
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.29425
PM7_Total_Energy_ev	-5389.74481
PM7_Electronic_Energy_ev	-45047.98071
PM7_Dipole_Debye	4.77677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	494.31
PM7_COSMO_Volue_cubic_ang	554.97
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	3.290507546187874
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide
SMILES	c1cc(c(c(c1)Cl)NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)C
Canonical_SMILES	OCCN1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl
InChI	1/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/f/h27-28H
InChI_3D	1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
AuxInfo	1/1/N:19,20,1,2,3,17,18,15,16,21,22,4,5,6,12,8,9,11,10,7,14,13,33,23,25,24,29,28,27,26,31,30,32/E:(6,7)(8,9)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;d3s7;d5;d4;s4;;;s9;;;s15;s16;s6;s12;;s21;s5d13;s10d12;d11s12;s10s15s16;s17s18s21;s7s14;s11s13;d14;s22;s9s13;s8;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s28;s29;s31;/rC:7.7085,-1.0029,0;7.1173,-.1963,0;7.3008,-1.9217,0;;2.8183,-3.2032,0;6.1226,-.2991,0;5.7149,-1.2179,0;6.3019,-2.0339,0;3.3172,-2.3364,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;4.3119,-2.2336,0;-1.7306,.9977,0;-.8676,2.5026,0;-2.6025,1.4977,0;-1.7395,3.0026,0;5.535,.51,0;2.6023,1.5026,0;-3.4787,3.0002,0;-4.3462,3.4977,0;1.8391,-2.9936,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-2.6112,2.5027,0;4.7202,-1.3208,0;.8674,-1.4976,0;4.8983,-3.0436,0;-5.2136,3.9951,0;2.6514,-1.5899,0;5.8963,-2.9479,0;8.2056,-.9493,0;7.3201,.2608,0;7.5963,-2.3249,0;-.4327,-.2506,0;3.0217,-3.6599,0;-1.4074,.6162,0;-2.0506,.6135,0;-.6975,2.9728,0;-.3751,2.4163,0;-2.7713,1.0271,0;-3.0955,1.5812,0;-2.0605,3.386,0;-1.4185,3.386,0;5.9396,.8038,0;5.1304,.2162,0;5.2412,.9146,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-3.23,3.4339,0;-3.7275,2.5664,0;-4.5949,3.0639,0;-4.0974,3.9314,0;4.427,-.9158,0;.4344,-1.7476,0;-5.6459,3.7439,0;
Duplicates	DB01254_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01254_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01254_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01254_p0.sdf