CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100945_s0_p7 (994)

Formula C₂₄H₂₆Cl₂N₅O₂

MW 487.41

InChIKey JRTSBKRFLSGRIV-TWSNRJSENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.2555

PSA 74.95

MR 134.852

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.82337

PM7_Total_Energy_ev -5344.61354

PM7_Electronic_Energy_ev -45286.07453

PM7_Dipole_Debye 37.86394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.291

PM7_LUMO_Energy_ev -4.319

PM7_COSMO_Area_square_ang 499.61

PM7_COSMO_Volue_cubic_ang 575.47

PM7_Electron_Affinity_ev 4.319

PM7_Ionization_Energy_ev 10.291

PM7_Energy_Gap_ev 5.972

PM7_Global_Hardness_ev 2.986

PM7_Global_Softness_ev 0.33489618218352313

PM7_Chemical_Potential_ev -7.305

PM7_Electronigativity_ev 7.305

PM7_Back_Donation_Energy_ev -0.7465

PM7_Electrophilicity_ev 8.935536671131949

OPENEYE_Name [(2~{R})-3-[4-[[6-(2,5-dichloro-~{N}-prop-2-ynyl-anilino)pyrimidin-4-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium

SMILES C#CCN(c1cc(ccc1Cl)Cl)c2cc(ncn2)Nc3ccc(cc3)OCC(C[NH+](C)C)O

Canonical_SMILES O[C@H](C[NH+](C)C)COc1ccc(cc1)Nc1ncnc(c1)N(c1cc(Cl)ccc1Cl)CC#C

InChI 1/C24H25Cl2N5O2/c1-4-11-31(22-12-17(25)5-10-21(22)26)24-13-23(27-16-28-24)29-18-6-8-20(9-7-18)33-15-19(32)14-30(2)3/h1,5-10,12-13,16,19,32H,11,14-15H2,2-3H3,(H,27,28,29)/p+1/fC24H26Cl2N5O2/h29-30H/q+1

InChI_3D 1S/C24H25Cl2N5O2/c1-4-11-31(22-12-17(25)5-10-21(22)26)24-13-23(27-16-28-24)29-18-6-8-20(9-7-18)33-15-19(32)14-30(2)3/h1,5-10,12-13,16,19,32H,11,14-15H2,2-3H3,(H,27,28,29)/p+1/t19-/m1/s1

AuxInfo 1/1/N:1,19,20,2,7,3,4,5,6,8,21,9,10,22,23,11,15,12,24,14,16,13,17,18,32,33,25,26,27,29,28,30,31/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;d7;;;;s3d4;s9;s5d6;s7d9;s8d13;d10;s10;;;s2;;;s22s23;d11s17;s11d18;s12s17;s13s18s21;s19s20s22;s24;s14s23;s15;s16;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s30;s29;/rC:-1.7307,-2.9976,0;-.8647,-2.4976,0;-1.7393,2.9976,0;-.0043,3.0026,0;-1.7422,4.0028,0;-.0072,4.0078,0;3.4744,-2.9924,0;2.6054,-3.4976,0;2.6025,-1.4924,0;;1.7348,1.0051,0;-.8704,2.5026,0;1.7334,-1.9976,0;-.8762,4.513,0;3.4685,-1.9924,0;1.7305,-3.0027,0;0,1.0051,0;.8674,-.4976,0;-4.8464,6.6355,0;-5.2164,8.0005,0;.0014,-1.9976,0;-3.4815,7.0055,0;-1.7465,6.0105,0;-2.614,6.508,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3489,7.503,0;-2.1165,7.3754,0;-.8791,5.513,0;4.3331,-1.4899,0;.8659,-3.5053,0;-2.1637,-3.2476,0;-2.1712,2.7457,0;.4291,2.7532,0;-2.1767,4.2502,0;.4258,4.2578,0;3.9085,-3.2405,0;2.6083,-3.9976,0;2.6017,-.9924,0;-.4327,-.2506,0;2.1685,1.2538,0;-4.4127,6.3867,0;-5.2802,6.8842,0;-5.0952,6.2018,0;-5.4651,7.5667,0;-4.9676,8.4342,0;-5.6501,8.2492,0;.2514,-2.4306,0;-.2486,-1.5646,0;-3.2327,7.4392,0;-3.7302,6.5717,0;-1.4978,6.4442,0;-1.9953,5.5767,0;-2.8627,6.0742,0;-1.2998,1.2513,0;-2.3677,7.8077,0;-4.1002,7.9367,0;

Duplicates CHEMBL100945_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100945_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100945_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100945_s0_p7.sdf

Formula	C₂₄H₂₆Cl₂N₅O₂
MW	487.41
InChIKey	JRTSBKRFLSGRIV-TWSNRJSENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.2555
PSA	74.95
MR	134.852
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.82337
PM7_Total_Energy_ev	-5344.61354
PM7_Electronic_Energy_ev	-45286.07453
PM7_Dipole_Debye	37.86394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.291
PM7_LUMO_Energy_ev	-4.319
PM7_COSMO_Area_square_ang	499.61
PM7_COSMO_Volue_cubic_ang	575.47
PM7_Electron_Affinity_ev	4.319
PM7_Ionization_Energy_ev	10.291
PM7_Energy_Gap_ev	5.972
PM7_Global_Hardness_ev	2.986
PM7_Global_Softness_ev	0.33489618218352313
PM7_Chemical_Potential_ev	-7.305
PM7_Electronigativity_ev	7.305
PM7_Back_Donation_Energy_ev	-0.7465
PM7_Electrophilicity_ev	8.935536671131949
OPENEYE_Name	[(2~{R})-3-[4-[[6-(2,5-dichloro-~{N}-prop-2-ynyl-anilino)pyrimidin-4-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	C#CCN(c1cc(ccc1Cl)Cl)c2cc(ncn2)Nc3ccc(cc3)OCC(C[NH+](C)C)O
Canonical_SMILES	O[C@H](C[NH+](C)C)COc1ccc(cc1)Nc1ncnc(c1)N(c1cc(Cl)ccc1Cl)CC#C
InChI	1/C24H25Cl2N5O2/c1-4-11-31(22-12-17(25)5-10-21(22)26)24-13-23(27-16-28-24)29-18-6-8-20(9-7-18)33-15-19(32)14-30(2)3/h1,5-10,12-13,16,19,32H,11,14-15H2,2-3H3,(H,27,28,29)/p+1/fC24H26Cl2N5O2/h29-30H/q+1
InChI_3D	1S/C24H25Cl2N5O2/c1-4-11-31(22-12-17(25)5-10-21(22)26)24-13-23(27-16-28-24)29-18-6-8-20(9-7-18)33-15-19(32)14-30(2)3/h1,5-10,12-13,16,19,32H,11,14-15H2,2-3H3,(H,27,28,29)/p+1/t19-/m1/s1
AuxInfo	1/1/N:1,19,20,2,7,3,4,5,6,8,21,9,10,22,23,11,15,12,24,14,16,13,17,18,32,33,25,26,27,29,28,30,31/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;d7;;;;s3d4;s9;s5d6;s7d9;s8d13;d10;s10;;;s2;;;s22s23;d11s17;s11d18;s12s17;s13s18s21;s19s20s22;s24;s14s23;s15;s16;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s30;s29;/rC:-1.7307,-2.9976,0;-.8647,-2.4976,0;-1.7393,2.9976,0;-.0043,3.0026,0;-1.7422,4.0028,0;-.0072,4.0078,0;3.4744,-2.9924,0;2.6054,-3.4976,0;2.6025,-1.4924,0;;1.7348,1.0051,0;-.8704,2.5026,0;1.7334,-1.9976,0;-.8762,4.513,0;3.4685,-1.9924,0;1.7305,-3.0027,0;0,1.0051,0;.8674,-.4976,0;-4.8464,6.6355,0;-5.2164,8.0005,0;.0014,-1.9976,0;-3.4815,7.0055,0;-1.7465,6.0105,0;-2.614,6.508,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3489,7.503,0;-2.1165,7.3754,0;-.8791,5.513,0;4.3331,-1.4899,0;.8659,-3.5053,0;-2.1637,-3.2476,0;-2.1712,2.7457,0;.4291,2.7532,0;-2.1767,4.2502,0;.4258,4.2578,0;3.9085,-3.2405,0;2.6083,-3.9976,0;2.6017,-.9924,0;-.4327,-.2506,0;2.1685,1.2538,0;-4.4127,6.3867,0;-5.2802,6.8842,0;-5.0952,6.2018,0;-5.4651,7.5667,0;-4.9676,8.4342,0;-5.6501,8.2492,0;.2514,-2.4306,0;-.2486,-1.5646,0;-3.2327,7.4392,0;-3.7302,6.5717,0;-1.4978,6.4442,0;-1.9953,5.5767,0;-2.8627,6.0742,0;-1.2998,1.2513,0;-2.3677,7.8077,0;-4.1002,7.9367,0;
Duplicates	CHEMBL100945_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100945_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100945_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100945_s0_p7.sdf