CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198415_t1 (2541339)

Formula C₂₃H₃₃N₇

MW 407.56

InChIKey BZEAIIBRUHSHGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.9371

PSA 60.22

MR 130.004

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.20173

PM7_Total_Energy_ev -4571.91875

PM7_Electronic_Energy_ev -41063.46346

PM7_Dipole_Debye 3.92373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.807

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 460.18

PM7_COSMO_Volue_cubic_ang 510.64

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 7.807

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -4.107

PM7_Electronigativity_ev 4.107

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 2.279385

OPENEYE_Name 4-[[(~{E})-[2,6-bis(1-piperidyl)pyrimidin-4-yl]azo]methyl]-~{N},~{N}-dimethyl-aniline

SMILES c1cc(ccc1CN=Nc2cc(nc(n2)N3CCCCC3)N4CCCCC4)N(C)C

Canonical_SMILES CN(c1ccc(cc1)C/N=N/c1cc(nc(n1)N1CCCCC1)N1CCCCC1)C

InChI 1/C23H33N7/c1-28(2)20-11-9-19(10-12-20)18-24-27-21-17-22(29-13-5-3-6-14-29)26-23(25-21)30-15-7-4-8-16-30/h9-12,17H,3-8,13-16,18H2,1-2H3

InChI_3D 1S/C23H33N7/c1-28(2)20-11-9-19(10-12-20)18-24-27-21-17-22(29-13-5-3-6-14-29)26-23(25-21)30-15-7-4-8-16-30/h9-12,17H,3-8,13-16,18H2,1-2H3/b27-24+

AuxInfo 1/0/N:22,23,12,13,14,15,16,17,1,2,3,4,18,19,20,21,5,11,6,7,9,8,10,26,25,24,29,30,27,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s6;;;s12;s12;s13;s13;s14;s15;s16;s17;;;s8d10;d9s10;s11;s8s18s19;s10s20s21;s9w26;s7s22s23;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.8659,-4.4951,0;2.6009,-4.4951,0;.8659,-5.5003,0;2.6009,-5.5003,0;;1.7334,-3.9976,0;1.7334,-6.008,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-2.9976,0;-2.6114,2.5028,0;4.3462,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;4.3462,1.5027,0;3.4831,3.0078,0;-.8763,2.5077,0;-1.7395,1.0026,0;3.4743,1.0026,0;2.6111,2.5077,0;2.5994,-7.508,0;.8674,-7.508,0;.8674,1.5126,0;1.7348,0,0;1.7334,-1.9976,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-1.4976,0;1.7334,-7.008,0;.4333,-4.2445,0;3.0336,-4.2445,0;.4322,-5.749,0;3.0347,-5.749,0;-.4327,-.2506,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-3.1037,2.415,0;-2.7842,2.9719,0;4.519,2.9719,0;4.8385,2.415,0;-2.0715,3.3893,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;4.8387,1.5891,0;4.5163,1.0326,0;3.1632,3.392,0;3.8063,3.3893,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;3.7953,.6193,0;3.1533,.6193,0;2.1181,2.4242,0;2.4424,2.9784,0;2.3494,-7.941,0;2.8494,-7.075,0;3.0325,-7.758,0;1.1174,-7.941,0;.6174,-7.075,0;.4344,-7.758,0;

Duplicates CHEMBL5198415_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198415_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198415_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198415_t1.sdf

Formula	C₂₃H₃₃N₇
MW	407.56
InChIKey	BZEAIIBRUHSHGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.9371
PSA	60.22
MR	130.004
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.20173
PM7_Total_Energy_ev	-4571.91875
PM7_Electronic_Energy_ev	-41063.46346
PM7_Dipole_Debye	3.92373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.807
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	460.18
PM7_COSMO_Volue_cubic_ang	510.64
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	7.807
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-4.107
PM7_Electronigativity_ev	4.107
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	2.279385
OPENEYE_Name	4-[[(~{E})-[2,6-bis(1-piperidyl)pyrimidin-4-yl]azo]methyl]-~{N},~{N}-dimethyl-aniline
SMILES	c1cc(ccc1CN=Nc2cc(nc(n2)N3CCCCC3)N4CCCCC4)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)C/N=N/c1cc(nc(n1)N1CCCCC1)N1CCCCC1)C
InChI	1/C23H33N7/c1-28(2)20-11-9-19(10-12-20)18-24-27-21-17-22(29-13-5-3-6-14-29)26-23(25-21)30-15-7-4-8-16-30/h9-12,17H,3-8,13-16,18H2,1-2H3
InChI_3D	1S/C23H33N7/c1-28(2)20-11-9-19(10-12-20)18-24-27-21-17-22(29-13-5-3-6-14-29)26-23(25-21)30-15-7-4-8-16-30/h9-12,17H,3-8,13-16,18H2,1-2H3/b27-24+
AuxInfo	1/0/N:22,23,12,13,14,15,16,17,1,2,3,4,18,19,20,21,5,11,6,7,9,8,10,26,25,24,29,30,27,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s6;;;s12;s12;s13;s13;s14;s15;s16;s17;;;s8d10;d9s10;s11;s8s18s19;s10s20s21;s9w26;s7s22s23;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.8659,-4.4951,0;2.6009,-4.4951,0;.8659,-5.5003,0;2.6009,-5.5003,0;;1.7334,-3.9976,0;1.7334,-6.008,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-2.9976,0;-2.6114,2.5028,0;4.3462,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;4.3462,1.5027,0;3.4831,3.0078,0;-.8763,2.5077,0;-1.7395,1.0026,0;3.4743,1.0026,0;2.6111,2.5077,0;2.5994,-7.508,0;.8674,-7.508,0;.8674,1.5126,0;1.7348,0,0;1.7334,-1.9976,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-1.4976,0;1.7334,-7.008,0;.4333,-4.2445,0;3.0336,-4.2445,0;.4322,-5.749,0;3.0347,-5.749,0;-.4327,-.2506,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-3.1037,2.415,0;-2.7842,2.9719,0;4.519,2.9719,0;4.8385,2.415,0;-2.0715,3.3893,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;4.8387,1.5891,0;4.5163,1.0326,0;3.1632,3.392,0;3.8063,3.3893,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;3.7953,.6193,0;3.1533,.6193,0;2.1181,2.4242,0;2.4424,2.9784,0;2.3494,-7.941,0;2.8494,-7.075,0;3.0325,-7.758,0;1.1174,-7.941,0;.6174,-7.075,0;.4344,-7.758,0;
Duplicates	CHEMBL5198415_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198415_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198415_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198415_t1.sdf