CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101805 (1939)

Formula C₂₈H₃₀BrN₇O₂

MW 576.49

InChIKey SLAIUHSQBNDJEU-QDIHOGQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 5.5517

PSA 112.17

MR 154.246

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.85979

PM7_Total_Energy_ev -5958.10082

PM7_Electronic_Energy_ev -54332.20537

PM7_Dipole_Debye 3.44402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -1.511

PM7_COSMO_Area_square_ang 535.31

PM7_COSMO_Volue_cubic_ang 620.79

PM7_Electron_Affinity_ev 1.511

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -5.176

PM7_Electronigativity_ev 5.176

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 3.6549762619372443

OPENEYE_Name 5-(3-bromophenyl)-7-[6-[4-(tetrahydropyran-4-yloxymethyl)-1-piperidyl]pyridazin-3-yl]pyrido[2,3-d]pyrimidin-4-amine

SMILES c1cc(cc(c1)Br)c2cc(nc3c2c(ncn3)N)c4ccc(nn4)N5CCC(CC5)COC6CCOCC6

Canonical_SMILES Brc1cccc(c1)c1cc(nc2c1c(N)ncn2)c1ccc(nn1)N1CCC(CC1)COC1CCOCC1

InChI 1/C28H30BrN7O2/c29-20-3-1-2-19(14-20)22-15-24(33-28-26(22)27(30)31-17-32-28)23-4-5-25(35-34-23)36-10-6-18(7-11-36)16-38-21-8-12-37-13-9-21/h1-5,14-15,17-18,21H,6-13,16H2,(H2,30,31,32,33)/f/h30H2

InChI_3D 1S/C28H30BrN7O2/c29-20-3-1-2-19(14-20)22-15-24(33-28-26(22)27(30)31-17-32-28)23-4-5-25(35-34-23)36-10-6-18(7-11-36)16-38-21-8-12-37-13-9-21/h1-5,14-15,17-18,21H,6-13,16H2,(H2,30,31,32,33)

AuxInfo 1/1/N:1,2,3,4,5,18,19,20,21,22,23,24,25,6,7,28,8,26,10,12,27,11,13,14,16,9,17,15,38,35,30,29,31,32,33,34,36,37/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7s9s10;d3s6;s4;s7s13;d9;s5;s9;;;;;s18;s19;s20;s21;s18s19;s20s21;s26;d8s15;s8d17;d14s15;d13;d16s32;s16s22s23;s17;s24s25;s27s28;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s35;s35;/rC:-1.752,4.7592,0;-1.7449,3.7592,0;-.8835,5.2653,0;.8629,-1.5052,0;1.7288,-2.0054,0;-.0098,3.7664,0;-.0013,1.0057,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.8783,3.2602,0;-.8736,1.5102,0;-.008,4.7715,0;.866,-.5001,0;;-1.7377,-.0022,0;2.5977,-1.5104,0;-2.6069,1.5113,0;4.3314,-3.5258,0;5.2055,-2.027,0;10.5007,-1.7707,0;9.6267,-3.2694,0;3.4631,-3.0194,0;4.3372,-1.5206,0;11.3691,-2.2771,0;10.495,-3.7758,0;5.1982,-3.027,0;9.6339,-2.2694,0;6.9232,-2.7324,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;1.7349,.0048,0;2.6008,-.5053,0;3.4616,-2.0142,0;-2.6069,2.5113,0;11.3706,-3.2822,0;7.9089,-2.564,0;.8559,5.2751,0;-2.1864,5.0067,0;-2.1769,3.5074,0;-.887,5.7653,0;.4295,-1.7545,0;1.7273,-2.5054,0;.4235,3.5169,0;.4316,1.2558,0;-3.9075,-.2528,0;4.6518,-3.9096,0;4.0087,-3.9077,0;5.379,-1.5581,0;5.6973,-2.117,0;10.1803,-1.3868,0;10.8234,-1.3887,0;9.4531,-3.7383,0;9.1348,-3.1794,0;3.2909,-3.4888,0;2.9707,-2.9323,0;4.019,-1.1349,0;4.661,-1.1397,0;11.5412,-1.8076,0;11.8614,-2.3641,0;10.8132,-4.1615,0;10.1711,-4.1568,0;5.3676,-3.4975,0;9.4645,-1.799,0;6.839,-2.2395,0;7.0074,-3.2253,0;-3.0399,2.7613,0;-2.1739,2.7613,0;

Duplicates CHEMBL101805

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101805.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101805.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101805.sdf

Formula	C₂₈H₃₀BrN₇O₂
MW	576.49
InChIKey	SLAIUHSQBNDJEU-QDIHOGQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	5.5517
PSA	112.17
MR	154.246
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.85979
PM7_Total_Energy_ev	-5958.10082
PM7_Electronic_Energy_ev	-54332.20537
PM7_Dipole_Debye	3.44402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-1.511
PM7_COSMO_Area_square_ang	535.31
PM7_COSMO_Volue_cubic_ang	620.79
PM7_Electron_Affinity_ev	1.511
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-5.176
PM7_Electronigativity_ev	5.176
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	3.6549762619372443
OPENEYE_Name	5-(3-bromophenyl)-7-[6-[4-(tetrahydropyran-4-yloxymethyl)-1-piperidyl]pyridazin-3-yl]pyrido[2,3-d]pyrimidin-4-amine
SMILES	c1cc(cc(c1)Br)c2cc(nc3c2c(ncn3)N)c4ccc(nn4)N5CCC(CC5)COC6CCOCC6
Canonical_SMILES	Brc1cccc(c1)c1cc(nc2c1c(N)ncn2)c1ccc(nn1)N1CCC(CC1)COC1CCOCC1
InChI	1/C28H30BrN7O2/c29-20-3-1-2-19(14-20)22-15-24(33-28-26(22)27(30)31-17-32-28)23-4-5-25(35-34-23)36-10-6-18(7-11-36)16-38-21-8-12-37-13-9-21/h1-5,14-15,17-18,21H,6-13,16H2,(H2,30,31,32,33)/f/h30H2
InChI_3D	1S/C28H30BrN7O2/c29-20-3-1-2-19(14-20)22-15-24(33-28-26(22)27(30)31-17-32-28)23-4-5-25(35-34-23)36-10-6-18(7-11-36)16-38-21-8-12-37-13-9-21/h1-5,14-15,17-18,21H,6-13,16H2,(H2,30,31,32,33)
AuxInfo	1/1/N:1,2,3,4,5,18,19,20,21,22,23,24,25,6,7,28,8,26,10,12,27,11,13,14,16,9,17,15,38,35,30,29,31,32,33,34,36,37/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7s9s10;d3s6;s4;s7s13;d9;s5;s9;;;;;s18;s19;s20;s21;s18s19;s20s21;s26;d8s15;s8d17;d14s15;d13;d16s32;s16s22s23;s17;s24s25;s27s28;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s35;s35;/rC:-1.752,4.7592,0;-1.7449,3.7592,0;-.8835,5.2653,0;.8629,-1.5052,0;1.7288,-2.0054,0;-.0098,3.7664,0;-.0013,1.0057,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.8783,3.2602,0;-.8736,1.5102,0;-.008,4.7715,0;.866,-.5001,0;;-1.7377,-.0022,0;2.5977,-1.5104,0;-2.6069,1.5113,0;4.3314,-3.5258,0;5.2055,-2.027,0;10.5007,-1.7707,0;9.6267,-3.2694,0;3.4631,-3.0194,0;4.3372,-1.5206,0;11.3691,-2.2771,0;10.495,-3.7758,0;5.1982,-3.027,0;9.6339,-2.2694,0;6.9232,-2.7324,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;1.7349,.0048,0;2.6008,-.5053,0;3.4616,-2.0142,0;-2.6069,2.5113,0;11.3706,-3.2822,0;7.9089,-2.564,0;.8559,5.2751,0;-2.1864,5.0067,0;-2.1769,3.5074,0;-.887,5.7653,0;.4295,-1.7545,0;1.7273,-2.5054,0;.4235,3.5169,0;.4316,1.2558,0;-3.9075,-.2528,0;4.6518,-3.9096,0;4.0087,-3.9077,0;5.379,-1.5581,0;5.6973,-2.117,0;10.1803,-1.3868,0;10.8234,-1.3887,0;9.4531,-3.7383,0;9.1348,-3.1794,0;3.2909,-3.4888,0;2.9707,-2.9323,0;4.019,-1.1349,0;4.661,-1.1397,0;11.5412,-1.8076,0;11.8614,-2.3641,0;10.8132,-4.1615,0;10.1711,-4.1568,0;5.3676,-3.4975,0;9.4645,-1.799,0;6.839,-2.2395,0;7.0074,-3.2253,0;-3.0399,2.7613,0;-2.1739,2.7613,0;
Duplicates	CHEMBL101805
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101805.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101805.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101805.sdf