CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101119_s0_p7 (1192)

Formula C₂₃H₂₅Cl₂N₆O₂

MW 488.4

InChIKey UHPKVNVPEONGAY-TURIYQPWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.14588

PSA 98.74

MR 131.632

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.81002

PM7_Total_Energy_ev -5395.37939

PM7_Electronic_Energy_ev -45371.73659

PM7_Dipole_Debye 38.26896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.397

PM7_LUMO_Energy_ev -4.342

PM7_COSMO_Area_square_ang 495.27

PM7_COSMO_Volue_cubic_ang 568.51

PM7_Electron_Affinity_ev 4.342

PM7_Ionization_Energy_ev 10.397

PM7_Energy_Gap_ev 6.055

PM7_Global_Hardness_ev 3.0275

PM7_Global_Softness_ev 0.33030553261767137

PM7_Chemical_Potential_ev -7.3695

PM7_Electronigativity_ev 7.3695

PM7_Back_Donation_Energy_ev -0.756875

PM7_Electrophilicity_ev 8.969369157720891

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

SMILES C(#N)CN(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#N

InChI 1/C23H24Cl2N6O2/c1-30(2)13-18(32)14-33-19-6-4-17(5-7-19)29-22-12-23(28-15-27-22)31(10-9-26)21-11-16(24)3-8-20(21)25/h3-8,11-12,15,18,32H,10,13-14H2,1-2H3,(H,27,28,29)/p+1/fC23H25Cl2N6O2/h29-30H/q+1

InChI_3D 1S/C23H24Cl2N6O2/c1-30(2)13-18(32)14-33-19-6-4-17(5-7-19)29-22-12-23(28-15-27-22)31(10-9-26)21-11-16(24)3-8-20(21)25/h3-8,11-12,15,18,32H,10,13-14H2,1-2H3,(H,27,28,29)/p+1/t18-/m1/s1

AuxInfo 1/1/N:18,19,6,2,3,4,5,7,1,20,8,9,21,22,10,14,11,23,13,15,12,16,17,32,33,24,25,26,27,29,28,30,31/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;;s2d3;s8;s4d5;s6d8;s7d12;d9;s9;;;s1;;;s21s22;t1;d10s16;s10d17;s11s16;s12s17s20;s18s19s21;s23;s13s22;s14;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s30;s29;/rC:-.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;-1.7307,-2.9976,0;.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;-2.1712,2.7457,0;.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 CHEMBL101119_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101119_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101119_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101119_s0_p7.sdf

Formula	C₂₃H₂₅Cl₂N₆O₂
MW	488.4
InChIKey	UHPKVNVPEONGAY-TURIYQPWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.14588
PSA	98.74
MR	131.632
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.81002
PM7_Total_Energy_ev	-5395.37939
PM7_Electronic_Energy_ev	-45371.73659
PM7_Dipole_Debye	38.26896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.397
PM7_LUMO_Energy_ev	-4.342
PM7_COSMO_Area_square_ang	495.27
PM7_COSMO_Volue_cubic_ang	568.51
PM7_Electron_Affinity_ev	4.342
PM7_Ionization_Energy_ev	10.397
PM7_Energy_Gap_ev	6.055
PM7_Global_Hardness_ev	3.0275
PM7_Global_Softness_ev	0.33030553261767137
PM7_Chemical_Potential_ev	-7.3695
PM7_Electronigativity_ev	7.3695
PM7_Back_Donation_Energy_ev	-0.756875
PM7_Electrophilicity_ev	8.969369157720891
OPENEYE_Name	[(2~{R})-3-[4-[[6-[2,5-dichloro-~{N}-(cyanomethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	C(#N)CN(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#N
InChI	1/C23H24Cl2N6O2/c1-30(2)13-18(32)14-33-19-6-4-17(5-7-19)29-22-12-23(28-15-27-22)31(10-9-26)21-11-16(24)3-8-20(21)25/h3-8,11-12,15,18,32H,10,13-14H2,1-2H3,(H,27,28,29)/p+1/fC23H25Cl2N6O2/h29-30H/q+1
InChI_3D	1S/C23H24Cl2N6O2/c1-30(2)13-18(32)14-33-19-6-4-17(5-7-19)29-22-12-23(28-15-27-22)31(10-9-26)21-11-16(24)3-8-20(21)25/h3-8,11-12,15,18,32H,10,13-14H2,1-2H3,(H,27,28,29)/p+1/t18-/m1/s1
AuxInfo	1/1/N:18,19,6,2,3,4,5,7,1,20,8,9,21,22,10,14,11,23,13,15,12,16,17,32,33,24,25,26,27,29,28,30,31/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;;s2d3;s8;s4d5;s6d8;s7d12;d9;s9;;;s1;;;s21s22;t1;d10s16;s10d17;s11s16;s12s17s20;s18s19s21;s23;s13s22;s14;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s30;s29;/rC:-.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;-1.7307,-2.9976,0;.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;-2.1712,2.7457,0;.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	CHEMBL101119_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101119_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101119_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101119_s0_p7.sdf