CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102524 (2672)

Formula C₂₃H₂₁BrN₈O

MW 505.38

InChIKey YDNAGVORWODDOG-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.8

logP 4.7423

PSA 115.3

MR 134.925

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.11048

PM7_Total_Energy_ev -5111.75818

PM7_Electronic_Energy_ev -43323.08963

PM7_Dipole_Debye 2.05387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -1.479

PM7_COSMO_Area_square_ang 461.54

PM7_COSMO_Volue_cubic_ang 521.82

PM7_Electron_Affinity_ev 1.479

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 3.60239594187003

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

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

Canonical_SMILES CON=C1CCN(CC1)c1ccc(nn1)c1nc2ncnc(c2c(c1)c1cccc(c1)Br)N

InChI 1/C23H21BrN8O/c1-33-31-16-7-9-32(10-8-16)20-6-5-18(29-30-20)19-12-17(14-3-2-4-15(24)11-14)21-22(25)26-13-27-23(21)28-19/h2-6,11-13H,7-10H2,1H3,(H2,25,26,27,28)/f/h25H2

InChI_3D 1S/C23H21BrN8O/c1-33-31-16-7-9-32(10-8-16)20-6-5-18(29-30-20)19-12-17(14-3-2-4-15(24)11-14)21-22(25)26-13-27-23(21)28-19/h2-6,11-13H,7-10H2,1H3,(H2,25,26,27,28)

AuxInfo 1/1/N:23,1,2,3,4,5,19,20,21,22,6,7,8,10,12,18,11,13,14,16,9,17,15,33,31,25,24,26,27,28,29,30,32/E:(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7s9s10;d3s6;s4;s7s13;d9;s5;s9;;s18;s18;s19;s20;;d8s15;s8d17;d14s15;d13;d16s27;d18;s16s21s22;s17;s23s29;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;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;5.1982,-3.027,0;4.3314,-3.5258,0;5.2055,-2.027,0;3.4631,-3.0194,0;4.3372,-1.5206,0;7.794,-3.5384,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;1.7349,.0048,0;2.6008,-.5053,0;6.062,-3.5308,0;3.4616,-2.0142,0;-2.6069,2.5113,0;6.9302,-3.0346,0;.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;3.2909,-3.4888,0;2.9707,-2.9323,0;4.019,-1.1349,0;4.661,-1.1397,0;7.5421,-3.9704,0;8.0459,-3.1065,0;8.226,-3.7903,0;-3.0399,2.7613,0;-2.1739,2.7613,0;

Duplicates CHEMBL102524

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102524.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102524.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102524.sdf

Formula	C₂₃H₂₁BrN₈O
MW	505.38
InChIKey	YDNAGVORWODDOG-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.8
logP	4.7423
PSA	115.3
MR	134.925
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.11048
PM7_Total_Energy_ev	-5111.75818
PM7_Electronic_Energy_ev	-43323.08963
PM7_Dipole_Debye	2.05387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-1.479
PM7_COSMO_Area_square_ang	461.54
PM7_COSMO_Volue_cubic_ang	521.82
PM7_Electron_Affinity_ev	1.479
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	3.60239594187003
OPENEYE_Name	5-(3-bromophenyl)-7-[6-(4-methoxyimino-1-piperidyl)pyridazin-3-yl]pyrido[2,3-d]pyrimidin-4-amine
SMILES	c1cc(cc(c1)Br)c2cc(nc3c2c(ncn3)N)c4ccc(nn4)N5CCC(=NOC)CC5
Canonical_SMILES	CON=C1CCN(CC1)c1ccc(nn1)c1nc2ncnc(c2c(c1)c1cccc(c1)Br)N
InChI	1/C23H21BrN8O/c1-33-31-16-7-9-32(10-8-16)20-6-5-18(29-30-20)19-12-17(14-3-2-4-15(24)11-14)21-22(25)26-13-27-23(21)28-19/h2-6,11-13H,7-10H2,1H3,(H2,25,26,27,28)/f/h25H2
InChI_3D	1S/C23H21BrN8O/c1-33-31-16-7-9-32(10-8-16)20-6-5-18(29-30-20)19-12-17(14-3-2-4-15(24)11-14)21-22(25)26-13-27-23(21)28-19/h2-6,11-13H,7-10H2,1H3,(H2,25,26,27,28)
AuxInfo	1/1/N:23,1,2,3,4,5,19,20,21,22,6,7,8,10,12,18,11,13,14,16,9,17,15,33,31,25,24,26,27,28,29,30,32/E:(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7s9s10;d3s6;s4;s7s13;d9;s5;s9;;s18;s18;s19;s20;;d8s15;s8d17;d14s15;d13;d16s27;d18;s16s21s22;s17;s23s29;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;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;5.1982,-3.027,0;4.3314,-3.5258,0;5.2055,-2.027,0;3.4631,-3.0194,0;4.3372,-1.5206,0;7.794,-3.5384,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;1.7349,.0048,0;2.6008,-.5053,0;6.062,-3.5308,0;3.4616,-2.0142,0;-2.6069,2.5113,0;6.9302,-3.0346,0;.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;3.2909,-3.4888,0;2.9707,-2.9323,0;4.019,-1.1349,0;4.661,-1.1397,0;7.5421,-3.9704,0;8.0459,-3.1065,0;8.226,-3.7903,0;-3.0399,2.7613,0;-2.1739,2.7613,0;
Duplicates	CHEMBL102524
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102524.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102524.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102524.sdf