CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188403_p7 (2530379)

Formula C₂₃H₂₇ClN₅O₂S

MW 473.01

InChIKey SYCDHCVGJRUHKE-OZODLRLYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.9786

PSA 108.82

MR 133.448

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.71733

PM7_Total_Energy_ev -5147.50212

PM7_Electronic_Energy_ev -45807.6144

PM7_Dipole_Debye 16.31322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.889

PM7_LUMO_Energy_ev -3.596

PM7_COSMO_Area_square_ang 463.63

PM7_COSMO_Volue_cubic_ang 551.27

PM7_Electron_Affinity_ev 3.596

PM7_Ionization_Energy_ev 10.889

PM7_Energy_Gap_ev 7.293

PM7_Global_Hardness_ev 3.6465

PM7_Global_Softness_ev 0.2742355683532154

PM7_Chemical_Potential_ev -7.2425

PM7_Electronigativity_ev 7.2425

PM7_Back_Donation_Energy_ev -0.911625

PM7_Electrophilicity_ev 7.192349684629097

OPENEYE_Name 4-[[4-(5-chloro-2-thienyl)-5-methyl-pyrimidin-2-yl]amino]-~{N}-(3-morpholin-4-ium-4-ylpropyl)benzamide

SMILES c1cc(ccc1C(=O)NCCC[NH+]2CCOCC2)Nc3ncc(c(n3)c4ccc(s4)Cl)C

Canonical_SMILES Clc1ccc(s1)c1nc(ncc1C)Nc1ccc(cc1)C(=O)NCCC[NH+]1CCOCC1

InChI 1/C23H26ClN5O2S/c1-16-15-26-23(28-21(16)19-7-8-20(24)32-19)27-18-5-3-17(4-6-18)22(30)25-9-2-10-29-11-13-31-14-12-29/h3-8,15H,2,9-14H2,1H3,(H,25,30)(H,26,27,28)/p+1/fC23H27ClN5O2S/h25,27,29H/q+1

InChI_3D 1S/C23H26ClN5O2S/c1-16-15-26-23(28-21(16)19-7-8-20(24)32-19)27-18-5-3-17(4-6-18)22(30)25-9-2-10-29-11-13-31-14-12-29/h3-8,15H,2,9-14H2,1H3,(H,25,30)(H,26,27,28)/p+1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,23,22,16,17,18,19,7,9,8,10,12,13,11,15,14,32,28,24,27,25,26,29,30,31/E:(3,4)(5,6)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;d7;s3d4;s9;d5s11;d6;;s8;;;s16;s17;s9;;s21;s21;s7d14;d11s14;s16s17s22;s10s14;s15s23;d15;s18s19;s12s13;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s26;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;.0567,-2.0829,0;.3657,-3.0355,0;0,1.0051,0;5.205,-.0101,0;;3.4668,1.0001,0;.8674,-.4976,0;.8674,-1.4976,0;1.3673,-3.0383,0;1.7348,1.0051,0;6.0696,-.5126,0;12.0288,-2.5747,0;10.3973,-3.165,0;12.3708,-3.5199,0;10.7393,-4.1102,0;-.8653,-.5012,0;8.6662,-1.0201,0;9.5308,-1.5226,0;7.8016,-.5176,0;.8674,1.5126,0;1.7348,0,0;11.0438,-2.402,0;2.6023,1.5026,0;6.937,-.0151,0;6.0667,-1.5126,0;11.7277,-4.2925,0;1.6785,-2.0832,0;1.9536,-3.8484,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4186,-1.9276,0;.0712,-3.4395,0;-.4337,1.2538,0;12.0288,-2.0747,0;12.5213,-2.4884,0;9.9635,-3.4137,0;10.0774,-2.7807,0;12.8038,-3.2699,0;12.6929,-3.9023,0;10.7363,-4.6102,0;10.2465,-4.1951,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;8.4149,-1.4524,0;8.9174,-.5879,0;9.782,-1.0904,0;9.2795,-1.9549,0;7.5504,-.9499,0;8.0529,-.0854,0;2.6037,2.0026,0;6.9385,.4849,0;11.2152,-1.9323,0;

Duplicates CHEMBL5188403_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188403_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188403_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188403_p7.sdf

Formula	C₂₃H₂₇ClN₅O₂S
MW	473.01
InChIKey	SYCDHCVGJRUHKE-OZODLRLYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.9786
PSA	108.82
MR	133.448
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.71733
PM7_Total_Energy_ev	-5147.50212
PM7_Electronic_Energy_ev	-45807.6144
PM7_Dipole_Debye	16.31322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.889
PM7_LUMO_Energy_ev	-3.596
PM7_COSMO_Area_square_ang	463.63
PM7_COSMO_Volue_cubic_ang	551.27
PM7_Electron_Affinity_ev	3.596
PM7_Ionization_Energy_ev	10.889
PM7_Energy_Gap_ev	7.293
PM7_Global_Hardness_ev	3.6465
PM7_Global_Softness_ev	0.2742355683532154
PM7_Chemical_Potential_ev	-7.2425
PM7_Electronigativity_ev	7.2425
PM7_Back_Donation_Energy_ev	-0.911625
PM7_Electrophilicity_ev	7.192349684629097
OPENEYE_Name	4-[[4-(5-chloro-2-thienyl)-5-methyl-pyrimidin-2-yl]amino]-~{N}-(3-morpholin-4-ium-4-ylpropyl)benzamide
SMILES	c1cc(ccc1C(=O)NCCC[NH+]2CCOCC2)Nc3ncc(c(n3)c4ccc(s4)Cl)C
Canonical_SMILES	Clc1ccc(s1)c1nc(ncc1C)Nc1ccc(cc1)C(=O)NCCC[NH+]1CCOCC1
InChI	1/C23H26ClN5O2S/c1-16-15-26-23(28-21(16)19-7-8-20(24)32-19)27-18-5-3-17(4-6-18)22(30)25-9-2-10-29-11-13-31-14-12-29/h3-8,15H,2,9-14H2,1H3,(H,25,30)(H,26,27,28)/p+1/fC23H27ClN5O2S/h25,27,29H/q+1
InChI_3D	1S/C23H26ClN5O2S/c1-16-15-26-23(28-21(16)19-7-8-20(24)32-19)27-18-5-3-17(4-6-18)22(30)25-9-2-10-29-11-13-31-14-12-29/h3-8,15H,2,9-14H2,1H3,(H,25,30)(H,26,27,28)/p+1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,23,22,16,17,18,19,7,9,8,10,12,13,11,15,14,32,28,24,27,25,26,29,30,31/E:(3,4)(5,6)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;d7;s3d4;s9;d5s11;d6;;s8;;;s16;s17;s9;;s21;s21;s7d14;d11s14;s16s17s22;s10s14;s15s23;d15;s18s19;s12s13;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s26;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;.0567,-2.0829,0;.3657,-3.0355,0;0,1.0051,0;5.205,-.0101,0;;3.4668,1.0001,0;.8674,-.4976,0;.8674,-1.4976,0;1.3673,-3.0383,0;1.7348,1.0051,0;6.0696,-.5126,0;12.0288,-2.5747,0;10.3973,-3.165,0;12.3708,-3.5199,0;10.7393,-4.1102,0;-.8653,-.5012,0;8.6662,-1.0201,0;9.5308,-1.5226,0;7.8016,-.5176,0;.8674,1.5126,0;1.7348,0,0;11.0438,-2.402,0;2.6023,1.5026,0;6.937,-.0151,0;6.0667,-1.5126,0;11.7277,-4.2925,0;1.6785,-2.0832,0;1.9536,-3.8484,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4186,-1.9276,0;.0712,-3.4395,0;-.4337,1.2538,0;12.0288,-2.0747,0;12.5213,-2.4884,0;9.9635,-3.4137,0;10.0774,-2.7807,0;12.8038,-3.2699,0;12.6929,-3.9023,0;10.7363,-4.6102,0;10.2465,-4.1951,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;8.4149,-1.4524,0;8.9174,-.5879,0;9.782,-1.0904,0;9.2795,-1.9549,0;7.5504,-.9499,0;8.0529,-.0854,0;2.6037,2.0026,0;6.9385,.4849,0;11.2152,-1.9323,0;
Duplicates	CHEMBL5188403_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188403_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188403_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188403_p7.sdf