CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198155_p0 (2541063)

Formula C₁₉H₂₂ClN₅

MW 355.87

InChIKey LELFCWMJGVKJKZ-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 5.3662

PSA 82.75

MR 103.235

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.70862

PM7_Total_Energy_ev -3828.92408

PM7_Electronic_Energy_ev -31475.6214

PM7_Dipole_Debye 2.75371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.507

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 363.39

PM7_COSMO_Volue_cubic_ang 421.4

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 8.507

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.4092985216537848

OPENEYE_Name 7-(4-aminocyclohexyl)-5-(3-chloro-4-methyl-phenyl)pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1cc(c(cc1c2cn(c3c2c(ncn3)N)C4CCC(CC4)N)Cl)C

Canonical_SMILES N[C@@H]1CC[C@@H](CC1)n1cc(c2c1ncnc2N)c1ccc(c(c1)Cl)C

InChI 1/C19H22ClN5/c1-11-2-3-12(8-16(11)20)15-9-25(14-6-4-13(21)5-7-14)19-17(15)18(22)23-10-24-19/h2-3,8-10,13-14H,4-7,21H2,1H3,(H2,22,23,24)/f/h22H2

InChI_3D 1S/C19H22ClN5/c1-11-2-3-12(8-16(11)20)15-9-25(14-6-4-13(21)5-7-14)19-17(15)18(22)23-10-24-19/h2-3,8-10,13-14H,4-7,21H2,1H3,(H2,22,23,24)/t13-,14+

AuxInfo 1/1/N:19,2,1,15,16,13,14,3,4,5,9,7,18,17,8,10,6,12,11,25,24,23,21,20,22/E:(4,5)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6s7;s2;s3d9;d6;s6;;;s13;s14;s13s14;s15s16;s9;d5s11;s5d12;s4s11s17;s12;s18;s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s23;s23;s24;s24;/rC:-.359,1.6952,0;-.0541,2.6476,0;1.292,1.1614,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.309,.951,0;;.9289,2.858,0;1.6069,2.116,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.1594,-4.0795,0;-.4499,-3.431,0;.7837,-5.0118,0;-.8256,-4.3633,0;.5407,-3.2938,0;-.2107,-5.1585,0;1.2337,3.8104,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;.3349,-6.8213,0;2.5847,2.3253,0;-.8479,1.5906,0;-.3897,3.0182,0;1.626,.7893,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.4929,-3.7069,0;1.5839,-4.3436,0;-.9389,-3.327,0;-.4319,-2.9313,0;1.2731,-5.1143,0;.7687,-5.5116,0;-1.1613,-4.7339,0;-1.2493,-4.0979,0;.9817,-3.0582,0;-.6524,-5.3928,0;.7575,3.9628,0;1.7099,3.658,0;1.3861,4.2866,0;-2.2588,2.1969,0;-1.3928,2.1969,0;.8243,-6.9238,0;.0014,-7.1938,0;

Duplicates CHEMBL5198155_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198155_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198155_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198155_p0.sdf

Formula	C₁₉H₂₂ClN₅
MW	355.87
InChIKey	LELFCWMJGVKJKZ-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	5.3662
PSA	82.75
MR	103.235
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.70862
PM7_Total_Energy_ev	-3828.92408
PM7_Electronic_Energy_ev	-31475.6214
PM7_Dipole_Debye	2.75371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.507
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	363.39
PM7_COSMO_Volue_cubic_ang	421.4
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	8.507
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.4092985216537848
OPENEYE_Name	7-(4-aminocyclohexyl)-5-(3-chloro-4-methyl-phenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(c(cc1c2cn(c3c2c(ncn3)N)C4CCC(CC4)N)Cl)C
Canonical_SMILES	N[C@@H]1CC[C@@H](CC1)n1cc(c2c1ncnc2N)c1ccc(c(c1)Cl)C
InChI	1/C19H22ClN5/c1-11-2-3-12(8-16(11)20)15-9-25(14-6-4-13(21)5-7-14)19-17(15)18(22)23-10-24-19/h2-3,8-10,13-14H,4-7,21H2,1H3,(H2,22,23,24)/f/h22H2
InChI_3D	1S/C19H22ClN5/c1-11-2-3-12(8-16(11)20)15-9-25(14-6-4-13(21)5-7-14)19-17(15)18(22)23-10-24-19/h2-3,8-10,13-14H,4-7,21H2,1H3,(H2,22,23,24)/t13-,14+
AuxInfo	1/1/N:19,2,1,15,16,13,14,3,4,5,9,7,18,17,8,10,6,12,11,25,24,23,21,20,22/E:(4,5)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6s7;s2;s3d9;d6;s6;;;s13;s14;s13s14;s15s16;s9;d5s11;s5d12;s4s11s17;s12;s18;s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s23;s23;s24;s24;/rC:-.359,1.6952,0;-.0541,2.6476,0;1.292,1.1614,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.309,.951,0;;.9289,2.858,0;1.6069,2.116,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.1594,-4.0795,0;-.4499,-3.431,0;.7837,-5.0118,0;-.8256,-4.3633,0;.5407,-3.2938,0;-.2107,-5.1585,0;1.2337,3.8104,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;.3349,-6.8213,0;2.5847,2.3253,0;-.8479,1.5906,0;-.3897,3.0182,0;1.626,.7893,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.4929,-3.7069,0;1.5839,-4.3436,0;-.9389,-3.327,0;-.4319,-2.9313,0;1.2731,-5.1143,0;.7687,-5.5116,0;-1.1613,-4.7339,0;-1.2493,-4.0979,0;.9817,-3.0582,0;-.6524,-5.3928,0;.7575,3.9628,0;1.7099,3.658,0;1.3861,4.2866,0;-2.2588,2.1969,0;-1.3928,2.1969,0;.8243,-6.9238,0;.0014,-7.1938,0;
Duplicates	CHEMBL5198155_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198155_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198155_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198155_p0.sdf