CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106386 (6720)

Formula C₂₄H₂₄BrN₇O

MW 506.4

InChIKey PEQMJYWMTZTCRI-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.79

logP 5.145

PSA 102.94

MR 136.047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.49857

PM7_Total_Energy_ev -5090.44893

PM7_Electronic_Energy_ev -44039.28293

PM7_Dipole_Debye 2.93689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -1.533

PM7_COSMO_Area_square_ang 469.69

PM7_COSMO_Volue_cubic_ang 534.42

PM7_Electron_Affinity_ev 1.533

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -5.2105

PM7_Electronigativity_ev 5.2105

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 3.691272637661455

OPENEYE_Name 5-(3-bromophenyl)-7-[6-(4-ethoxy-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)OCC

Canonical_SMILES CCOC1CCN(CC1)c1ccc(nn1)c1nc2ncnc(c2c(c1)c1cccc(c1)Br)N

InChI 1/C24H24BrN7O/c1-2-33-17-8-10-32(11-9-17)21-7-6-19(30-31-21)20-13-18(15-4-3-5-16(25)12-15)22-23(26)27-14-28-24(22)29-20/h3-7,12-14,17H,2,8-11H2,1H3,(H2,26,27,28,29)/f/h26H2

InChI_3D 1S/C24H24BrN7O/c1-2-33-17-8-10-32(11-9-17)21-7-6-19(30-31-21)20-13-18(15-4-3-5-16(25)12-15)22-23(26)27-14-28-24(22)29-20/h3-7,12-14,17H,2,8-11H2,1H3,(H2,26,27,28,29)

AuxInfo 1/1/N:23,24,1,2,3,4,5,18,19,20,21,6,7,8,10,12,22,11,13,14,16,9,17,15,33,31,26,25,27,28,29,30,32/E:(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7s9s10;d3s6;s4;s7s13;d9;s5;s9;;;s18;s19;s18s19;;s23;d8s15;s8d17;d14s15;d13;d16s28;s16s20s21;s17;s22s24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s31;s31;/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;5.2055,-2.027,0;4.3314,-3.5258,0;4.3372,-1.5206,0;3.4631,-3.0194,0;5.1982,-3.027,0;6.4687,-6.5553,0;6.1299,-5.6144,0;-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;5.7911,-4.6735,0;.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;5.6973,-2.117,0;5.379,-1.5581,0;4.0087,-3.9077,0;4.6518,-3.9096,0;4.661,-1.1397,0;4.019,-1.1349,0;2.9707,-2.9323,0;3.2909,-3.4888,0;5.691,-2.9429,0;5.9983,-6.7247,0;6.9391,-6.3859,0;6.6381,-7.0257,0;6.6003,-5.445,0;5.6595,-5.7838,0;-3.0399,2.7613,0;-2.1739,2.7613,0;

Duplicates CHEMBL106386

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106386.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106386.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106386.sdf

Formula	C₂₄H₂₄BrN₇O
MW	506.4
InChIKey	PEQMJYWMTZTCRI-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.79
logP	5.145
PSA	102.94
MR	136.047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.49857
PM7_Total_Energy_ev	-5090.44893
PM7_Electronic_Energy_ev	-44039.28293
PM7_Dipole_Debye	2.93689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-1.533
PM7_COSMO_Area_square_ang	469.69
PM7_COSMO_Volue_cubic_ang	534.42
PM7_Electron_Affinity_ev	1.533
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-5.2105
PM7_Electronigativity_ev	5.2105
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	3.691272637661455
OPENEYE_Name	5-(3-bromophenyl)-7-[6-(4-ethoxy-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)OCC
Canonical_SMILES	CCOC1CCN(CC1)c1ccc(nn1)c1nc2ncnc(c2c(c1)c1cccc(c1)Br)N
InChI	1/C24H24BrN7O/c1-2-33-17-8-10-32(11-9-17)21-7-6-19(30-31-21)20-13-18(15-4-3-5-16(25)12-15)22-23(26)27-14-28-24(22)29-20/h3-7,12-14,17H,2,8-11H2,1H3,(H2,26,27,28,29)/f/h26H2
InChI_3D	1S/C24H24BrN7O/c1-2-33-17-8-10-32(11-9-17)21-7-6-19(30-31-21)20-13-18(15-4-3-5-16(25)12-15)22-23(26)27-14-28-24(22)29-20/h3-7,12-14,17H,2,8-11H2,1H3,(H2,26,27,28,29)
AuxInfo	1/1/N:23,24,1,2,3,4,5,18,19,20,21,6,7,8,10,12,22,11,13,14,16,9,17,15,33,31,26,25,27,28,29,30,32/E:(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7s9s10;d3s6;s4;s7s13;d9;s5;s9;;;s18;s19;s18s19;;s23;d8s15;s8d17;d14s15;d13;d16s28;s16s20s21;s17;s22s24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s31;s31;/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;5.2055,-2.027,0;4.3314,-3.5258,0;4.3372,-1.5206,0;3.4631,-3.0194,0;5.1982,-3.027,0;6.4687,-6.5553,0;6.1299,-5.6144,0;-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;5.7911,-4.6735,0;.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;5.6973,-2.117,0;5.379,-1.5581,0;4.0087,-3.9077,0;4.6518,-3.9096,0;4.661,-1.1397,0;4.019,-1.1349,0;2.9707,-2.9323,0;3.2909,-3.4888,0;5.691,-2.9429,0;5.9983,-6.7247,0;6.9391,-6.3859,0;6.6381,-7.0257,0;6.6003,-5.445,0;5.6595,-5.7838,0;-3.0399,2.7613,0;-2.1739,2.7613,0;
Duplicates	CHEMBL106386
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106386.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106386.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106386.sdf