CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05611_t1 (5520)

Formula C₂₃H₂₆N₆O₂

MW 418.5

InChIKey ZFXOBTRNGZIGSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.987

PSA 85.09

MR 121.173

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.61839

PM7_Total_Energy_ev -4880.86798

PM7_Electronic_Energy_ev -41102.82772

PM7_Dipole_Debye 4.80327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 462.99

PM7_COSMO_Volue_cubic_ang 505.44

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 3.0236175076923075

OPENEYE_Name (~{E})-[6-morpholino-2-[2-(2-pyridyl)ethoxy]pyrimidin-4-yl]-(m-tolylmethyl)diazene

SMILES c1ccnc(c1)CCOc2nc(cc(n2)N=NCc3cccc(c3)C)N4CCOCC4

Canonical_SMILES Cc1cccc(c1)C/N=N/c1nc(OCCc2ccccn2)nc(c1)N1CCOCC1

InChI 1/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-16H,8,10-14,17H2,1H3

InChI_3D 1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-16H,8,10-14,17H2,1H3/b28-25+

AuxInfo 1/0/N:21,1,3,2,5,4,6,22,9,17,18,23,19,20,7,8,16,11,10,12,14,13,15,24,27,26,25,29,28,30,31/E:(10,11)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3;s4d7;d5s7;d6;d8;s8;;s10;;;s17;s18;s11;s12;s22;d9s12;s13d15;d14s15;s16;s13s17s18;s14w27;s19s20;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;5.1676,-4.0165,0;-.8675,.4975,0;5.1691,-3.0165,0;4.2949,-4.5153,0;.8675,.4975,0;3.434,-3.0089,0;6.0634,1.4773,0;-.8675,1.5027,0;4.3067,-2.5101,0;3.4236,-4.014,0;.8675,1.5027,0;6.0693,2.4823,0;5.1931,.9847,0;4.3345,2.4925,0;4.3125,-1.5102,0;7.7998,2.4647,0;6.9455,3.9748,0;8.6747,2.9597,0;7.8204,4.4698,0;2.5554,-4.5102,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;5.2049,2.9949,0;4.3287,1.4874,0;4.3184,-.5102,0;6.9397,2.9748,0;5.1873,-.0152,0;8.6894,3.9647,0;3.47,2.995,0;0,-.5,0;5.5999,-4.2678,0;-1.3001,.2469,0;5.6032,-2.7684,0;4.2941,-5.0153,0;1.3001,.2469,0;3.0028,-2.7557,0;6.4946,1.2241,0;-1.3012,1.7514,0;4.8125,-1.5131,0;3.8125,-1.5072,0;7.4744,2.0851,0;8.1175,2.0786,0;6.7781,4.4459,0;6.4525,3.8913,0;8.8407,2.488,0;9.1682,3.0403,0;8.1436,4.8512,0;7.5016,4.8549,0;2.8035,-4.9443,0;2.3073,-4.0761,0;2.1213,-4.7583,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;

Duplicates DB05611_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05611_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05611_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05611_t1.sdf

Formula	C₂₃H₂₆N₆O₂
MW	418.5
InChIKey	ZFXOBTRNGZIGSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.987
PSA	85.09
MR	121.173
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.61839
PM7_Total_Energy_ev	-4880.86798
PM7_Electronic_Energy_ev	-41102.82772
PM7_Dipole_Debye	4.80327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	462.99
PM7_COSMO_Volue_cubic_ang	505.44
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	3.0236175076923075
OPENEYE_Name	(~{E})-[6-morpholino-2-[2-(2-pyridyl)ethoxy]pyrimidin-4-yl]-(m-tolylmethyl)diazene
SMILES	c1ccnc(c1)CCOc2nc(cc(n2)N=NCc3cccc(c3)C)N4CCOCC4
Canonical_SMILES	Cc1cccc(c1)C/N=N/c1nc(OCCc2ccccn2)nc(c1)N1CCOCC1
InChI	1/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-16H,8,10-14,17H2,1H3
InChI_3D	1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-16H,8,10-14,17H2,1H3/b28-25+
AuxInfo	1/0/N:21,1,3,2,5,4,6,22,9,17,18,23,19,20,7,8,16,11,10,12,14,13,15,24,27,26,25,29,28,30,31/E:(10,11)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3;s4d7;d5s7;d6;d8;s8;;s10;;;s17;s18;s11;s12;s22;d9s12;s13d15;d14s15;s16;s13s17s18;s14w27;s19s20;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;5.1676,-4.0165,0;-.8675,.4975,0;5.1691,-3.0165,0;4.2949,-4.5153,0;.8675,.4975,0;3.434,-3.0089,0;6.0634,1.4773,0;-.8675,1.5027,0;4.3067,-2.5101,0;3.4236,-4.014,0;.8675,1.5027,0;6.0693,2.4823,0;5.1931,.9847,0;4.3345,2.4925,0;4.3125,-1.5102,0;7.7998,2.4647,0;6.9455,3.9748,0;8.6747,2.9597,0;7.8204,4.4698,0;2.5554,-4.5102,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;5.2049,2.9949,0;4.3287,1.4874,0;4.3184,-.5102,0;6.9397,2.9748,0;5.1873,-.0152,0;8.6894,3.9647,0;3.47,2.995,0;0,-.5,0;5.5999,-4.2678,0;-1.3001,.2469,0;5.6032,-2.7684,0;4.2941,-5.0153,0;1.3001,.2469,0;3.0028,-2.7557,0;6.4946,1.2241,0;-1.3012,1.7514,0;4.8125,-1.5131,0;3.8125,-1.5072,0;7.4744,2.0851,0;8.1175,2.0786,0;6.7781,4.4459,0;6.4525,3.8913,0;8.8407,2.488,0;9.1682,3.0403,0;8.1436,4.8512,0;7.5016,4.8549,0;2.8035,-4.9443,0;2.3073,-4.0761,0;2.1213,-4.7583,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;
Duplicates	DB05611_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05611_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05611_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05611_t1.sdf