CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105216 (5409)

Formula C₂₂H₁₉BrN₆O₂

MW 479.34

InChIKey HHGDEKYVLKOVQZ-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 3.2865

PSA 121.28

MR 125.07

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.81186

PM7_Total_Energy_ev -4887.34248

PM7_Electronic_Energy_ev -40214.8749

PM7_Dipole_Debye 6.67912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 424.75

PM7_COSMO_Volue_cubic_ang 486.6

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 7.358

PM7_Global_Hardness_ev 3.679

PM7_Global_Softness_ev 0.2718129926610492

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -0.91975

PM7_Electrophilicity_ev 3.4728220983963034

OPENEYE_Name (3~{R},4~{S})-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridyl]pyrrolidine-3,4-diol

SMILES c1cc(cc(c1)Br)c2cc(nc3c2c(ncn3)N)c4ccc(nc4)N5CC(C(C5)O)O

Canonical_SMILES O[C@@H]1CN(C[C@@H]1O)c1ccc(cn1)c1nc2ncnc(c2c(c1)c1cccc(c1)Br)N

InChI 1/C22H19BrN6O2/c23-14-3-1-2-12(6-14)15-7-16(28-22-20(15)21(24)26-11-27-22)13-4-5-19(25-8-13)29-9-17(30)18(31)10-29/h1-8,11,17-18,30-31H,9-10H2,(H2,24,26,27,28)/f/h24H2

InChI_3D 1S/C22H19BrN6O2/c23-14-3-1-2-12(6-14)15-7-16(28-22-20(15)21(24)26-11-27-22)13-4-5-19(25-8-13)29-9-17(30)18(31)10-29/h1-8,11,17-18,30-31H,9-10H2,(H2,24,26,27,28)/t17-,18+

AuxInfo 1/1/N:1,2,4,3,5,6,7,8,19,20,9,11,12,14,13,15,21,22,17,10,18,16,31,28,23,25,24,26,27,29,30/E:(9,10)(17,18)(30,31)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOBrHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;s2d6;s3d8;d7s10s11;d4s6;s7s12;d10;s5;s10;;;s19;s20s21;s8d17;d9s16;s9d18;d15s16;s17s19s20;s18;s21;s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s28;s28;s29;s30;/rC:-1.752,4.7592,0;-1.7449,3.7592,0;1.7328,-.0014,0;-.8835,5.2653,0;2.601,-.4978,0;-.0098,3.7664,0;-.0013,1.0057,0;.8673,-1.5053,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.8783,3.2602,0;.866,-.5001,0;-.8736,1.5102,0;-.008,4.7715,0;;-1.7377,-.0022,0;2.6023,-1.503,0;-2.6069,1.5113,0;3.5812,-2.9935,0;4.3872,-1.5885,0;4.5593,-3.2013,0;5.0577,-2.3326,0;1.7355,-2.0118,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;3.4705,-1.9993,0;-2.6069,2.5113,0;6.1594,-3.9101,0;6.2272,-1.0307,0;.8559,5.2751,0;-2.1864,5.0067,0;-2.1769,3.5074,0;1.7321,.4986,0;-.887,5.7653,0;3.0333,-.2466,0;.4235,3.5169,0;.4316,1.2558,0;.4339,-1.7546,0;-3.9075,-.2528,0;3.53,-3.4909,0;3.0812,-2.9956,0;4.1365,-1.1559,0;4.7914,-1.2942,0;4.4053,-3.677,0;5.4628,-2.6257,0;-3.0399,2.7613,0;-2.1739,2.7613,0;6.2126,-4.4072,0;6.7164,-1.1341,0;

Duplicates CHEMBL105216

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105216.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105216.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105216.sdf

Formula	C₂₂H₁₉BrN₆O₂
MW	479.34
InChIKey	HHGDEKYVLKOVQZ-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	3.2865
PSA	121.28
MR	125.07
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.81186
PM7_Total_Energy_ev	-4887.34248
PM7_Electronic_Energy_ev	-40214.8749
PM7_Dipole_Debye	6.67912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	424.75
PM7_COSMO_Volue_cubic_ang	486.6
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	7.358
PM7_Global_Hardness_ev	3.679
PM7_Global_Softness_ev	0.2718129926610492
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-0.91975
PM7_Electrophilicity_ev	3.4728220983963034
OPENEYE_Name	(3~{R},4~{S})-1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridyl]pyrrolidine-3,4-diol
SMILES	c1cc(cc(c1)Br)c2cc(nc3c2c(ncn3)N)c4ccc(nc4)N5CC(C(C5)O)O
Canonical_SMILES	O[C@@H]1CN(C[C@@H]1O)c1ccc(cn1)c1nc2ncnc(c2c(c1)c1cccc(c1)Br)N
InChI	1/C22H19BrN6O2/c23-14-3-1-2-12(6-14)15-7-16(28-22-20(15)21(24)26-11-27-22)13-4-5-19(25-8-13)29-9-17(30)18(31)10-29/h1-8,11,17-18,30-31H,9-10H2,(H2,24,26,27,28)/f/h24H2
InChI_3D	1S/C22H19BrN6O2/c23-14-3-1-2-12(6-14)15-7-16(28-22-20(15)21(24)26-11-27-22)13-4-5-19(25-8-13)29-9-17(30)18(31)10-29/h1-8,11,17-18,30-31H,9-10H2,(H2,24,26,27,28)/t17-,18+
AuxInfo	1/1/N:1,2,4,3,5,6,7,8,19,20,9,11,12,14,13,15,21,22,17,10,18,16,31,28,23,25,24,26,27,29,30/E:(9,10)(17,18)(30,31)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOBrHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;s2d6;s3d8;d7s10s11;d4s6;s7s12;d10;s5;s10;;;s19;s20s21;s8d17;d9s16;s9d18;d15s16;s17s19s20;s18;s21;s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s28;s28;s29;s30;/rC:-1.752,4.7592,0;-1.7449,3.7592,0;1.7328,-.0014,0;-.8835,5.2653,0;2.601,-.4978,0;-.0098,3.7664,0;-.0013,1.0057,0;.8673,-1.5053,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.8783,3.2602,0;.866,-.5001,0;-.8736,1.5102,0;-.008,4.7715,0;;-1.7377,-.0022,0;2.6023,-1.503,0;-2.6069,1.5113,0;3.5812,-2.9935,0;4.3872,-1.5885,0;4.5593,-3.2013,0;5.0577,-2.3326,0;1.7355,-2.0118,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;3.4705,-1.9993,0;-2.6069,2.5113,0;6.1594,-3.9101,0;6.2272,-1.0307,0;.8559,5.2751,0;-2.1864,5.0067,0;-2.1769,3.5074,0;1.7321,.4986,0;-.887,5.7653,0;3.0333,-.2466,0;.4235,3.5169,0;.4316,1.2558,0;.4339,-1.7546,0;-3.9075,-.2528,0;3.53,-3.4909,0;3.0812,-2.9956,0;4.1365,-1.1559,0;4.7914,-1.2942,0;4.4053,-3.677,0;5.4628,-2.6257,0;-3.0399,2.7613,0;-2.1739,2.7613,0;6.2126,-4.4072,0;6.7164,-1.1341,0;
Duplicates	CHEMBL105216
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105216.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105216.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105216.sdf