CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103729 (3838)

Formula C₂₅H₂₆BrN₇O₂

MW 536.43

InChIKey IKAOQCUXWLHTBZ-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 5

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 3.36

logP 4.7715

PSA 112.17

MR 141.939

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.10397

PM7_Total_Energy_ev -5535.01329

PM7_Electronic_Energy_ev -48217.48419

PM7_Dipole_Debye 3.31809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -1.521

PM7_COSMO_Area_square_ang 502.13

PM7_COSMO_Volue_cubic_ang 569.62

PM7_Electron_Affinity_ev 1.521

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 7.35

PM7_Global_Hardness_ev 3.675

PM7_Global_Softness_ev 0.272108843537415

PM7_Chemical_Potential_ev -5.196

PM7_Electronigativity_ev 5.196

PM7_Back_Donation_Energy_ev -0.91875

PM7_Electrophilicity_ev 3.6732538775510206

OPENEYE_Name 5-(3-bromophenyl)-7-[6-[4-(2-methoxyethoxy)-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)OCCOC

Canonical_SMILES COCCOC1CCN(CC1)c1ccc(nn1)c1nc2ncnc(c2c(c1)c1cccc(c1)Br)N

InChI 1/C25H26BrN7O2/c1-34-11-12-35-18-7-9-33(10-8-18)22-6-5-20(31-32-22)21-14-19(16-3-2-4-17(26)13-16)23-24(27)28-15-29-25(23)30-21/h2-6,13-15,18H,7-12H2,1H3,(H2,27,28,29,30)/f/h27H2

InChI_3D 1S/C25H26BrN7O2/c1-34-11-12-35-18-7-9-33(10-8-18)22-6-5-20(31-32-22)21-14-19(16-3-2-4-17(26)13-16)23-24(27)28-15-29-25(23)30-21/h2-6,13-15,18H,7-12H2,1H3,(H2,27,28,29,30)

AuxInfo 1/1/N:23,1,2,3,4,5,18,19,20,21,25,24,6,7,8,10,12,22,11,13,14,16,9,17,15,35,32,27,26,28,29,30,31,34,33/E:(7,8)(9,10)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7s9s10;d3s6;s4;s7s13;d9;s5;s9;;;s18;s19;s18s19;;;s24;d8s15;s8d17;d14s15;d13;d16s29;s16s20s21;s17;s22s24;s23s25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s32;s32;/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;6.8922,-7.7313,0;5.8758,-4.9088,0;6.2146,-5.8496,0;-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;5.537,-3.9679,0;6.5534,-6.7905,0;.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;6.4218,-7.9007,0;7.3626,-7.5619,0;7.0616,-8.2018,0;6.3462,-4.7394,0;5.4054,-5.0782,0;5.7442,-6.019,0;6.685,-5.6802,0;-3.0399,2.7613,0;-2.1739,2.7613,0;

Duplicates CHEMBL103729

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103729.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103729.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103729.sdf

Formula	C₂₅H₂₆BrN₇O₂
MW	536.43
InChIKey	IKAOQCUXWLHTBZ-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	5
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	3.36
logP	4.7715
PSA	112.17
MR	141.939
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.10397
PM7_Total_Energy_ev	-5535.01329
PM7_Electronic_Energy_ev	-48217.48419
PM7_Dipole_Debye	3.31809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-1.521
PM7_COSMO_Area_square_ang	502.13
PM7_COSMO_Volue_cubic_ang	569.62
PM7_Electron_Affinity_ev	1.521
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	7.35
PM7_Global_Hardness_ev	3.675
PM7_Global_Softness_ev	0.272108843537415
PM7_Chemical_Potential_ev	-5.196
PM7_Electronigativity_ev	5.196
PM7_Back_Donation_Energy_ev	-0.91875
PM7_Electrophilicity_ev	3.6732538775510206
OPENEYE_Name	5-(3-bromophenyl)-7-[6-[4-(2-methoxyethoxy)-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)OCCOC
Canonical_SMILES	COCCOC1CCN(CC1)c1ccc(nn1)c1nc2ncnc(c2c(c1)c1cccc(c1)Br)N
InChI	1/C25H26BrN7O2/c1-34-11-12-35-18-7-9-33(10-8-18)22-6-5-20(31-32-22)21-14-19(16-3-2-4-17(26)13-16)23-24(27)28-15-29-25(23)30-21/h2-6,13-15,18H,7-12H2,1H3,(H2,27,28,29,30)/f/h27H2
InChI_3D	1S/C25H26BrN7O2/c1-34-11-12-35-18-7-9-33(10-8-18)22-6-5-20(31-32-22)21-14-19(16-3-2-4-17(26)13-16)23-24(27)28-15-29-25(23)30-21/h2-6,13-15,18H,7-12H2,1H3,(H2,27,28,29,30)
AuxInfo	1/1/N:23,1,2,3,4,5,18,19,20,21,25,24,6,7,8,10,12,22,11,13,14,16,9,17,15,35,32,27,26,28,29,30,31,34,33/E:(7,8)(9,10)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7s9s10;d3s6;s4;s7s13;d9;s5;s9;;;s18;s19;s18s19;;;s24;d8s15;s8d17;d14s15;d13;d16s29;s16s20s21;s17;s22s24;s23s25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s32;s32;/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;6.8922,-7.7313,0;5.8758,-4.9088,0;6.2146,-5.8496,0;-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;5.537,-3.9679,0;6.5534,-6.7905,0;.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;6.4218,-7.9007,0;7.3626,-7.5619,0;7.0616,-8.2018,0;6.3462,-4.7394,0;5.4054,-5.0782,0;5.7442,-6.019,0;6.685,-5.6802,0;-3.0399,2.7613,0;-2.1739,2.7613,0;
Duplicates	CHEMBL103729
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103729.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103729.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103729.sdf