CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38072 (12247)

Formula C₁₂H₂₃N₅O₃

MW 285.35

InChIKey FWJLFUVWQAXWLE-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 0.923

PSA 90.42

MR 75.9424

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.99917

PM7_Total_Energy_ev -3600.22951

PM7_Electronic_Energy_ev -24600.44833

PM7_Dipole_Debye 2.61836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev 0.2

PM7_COSMO_Area_square_ang 345.46

PM7_COSMO_Volue_cubic_ang 353.58

PM7_Electron_Affinity_ev -0.2

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 9.533

PM7_Global_Hardness_ev 4.7665

PM7_Global_Softness_ev 0.2097975453687192

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -1.191625

PM7_Electrophilicity_ev 2.1874459509073745

OPENEYE_Name 6-methoxy-~{N}2,~{N}4-bis(3-methoxypropyl)-1,3,5-triazine-2,4-diamine

SMILES c1(nc(nc(n1)OC)NCCCOC)NCCCOC

Canonical_SMILES COCCCNc1nc(NCCCOC)nc(n1)OC

InChI 1/C12H23N5O3/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)/f/h13-14H

InChI_3D 1S/C12H23N5O3/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)

AuxInfo 1/1/N:5,6,4,7,8,9,10,11,12,1,2,3,16,17,13,14,15,19,20,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)/F:m/E:m/rA:43nCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;d1s2;s1d3;d2s3;s1s9;s2s10;s3s4;s5s11;s6s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;/rC:;.8675,-1.5027,0;1.735,0,0;2.6054,1.4974,0;-5.1902,-2.0153,0;5.1976,-5.0027,0;-2.5966,-.5077,0;2.5996,-3.5027,0;-1.732,-.0051,0;1.7335,-3.0027,0;-3.4611,-1.0102,0;3.4656,-4.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-4.3257,-1.5128,0;4.3316,-4.5027,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-5.4415,-1.583,0;-4.939,-2.4476,0;-5.6225,-2.2666,0;4.9476,-5.4357,0;5.4476,-4.5697,0;5.6306,-5.2527,0;-2.3453,-.9399,0;-2.8479,-.0754,0;2.3496,-3.9357,0;2.8496,-3.0697,0;-1.9833,.4272,0;-1.4808,-.4374,0;1.4835,-3.4357,0;1.9835,-2.5697,0;-3.2099,-1.4425,0;-3.7124,-.5779,0;3.7156,-3.5697,0;3.2156,-4.4357,0;-.869,.9974,0;.4345,-2.7527,0;

Duplicates ChEBI38072

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38072.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38072.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38072.sdf

Formula	C₁₂H₂₃N₅O₃
MW	285.35
InChIKey	FWJLFUVWQAXWLE-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	0.923
PSA	90.42
MR	75.9424
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.99917
PM7_Total_Energy_ev	-3600.22951
PM7_Electronic_Energy_ev	-24600.44833
PM7_Dipole_Debye	2.61836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	0.2
PM7_COSMO_Area_square_ang	345.46
PM7_COSMO_Volue_cubic_ang	353.58
PM7_Electron_Affinity_ev	-0.2
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	9.533
PM7_Global_Hardness_ev	4.7665
PM7_Global_Softness_ev	0.2097975453687192
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-1.191625
PM7_Electrophilicity_ev	2.1874459509073745
OPENEYE_Name	6-methoxy-~{N}2,~{N}4-bis(3-methoxypropyl)-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)OC)NCCCOC)NCCCOC
Canonical_SMILES	COCCCNc1nc(NCCCOC)nc(n1)OC
InChI	1/C12H23N5O3/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)/f/h13-14H
InChI_3D	1S/C12H23N5O3/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)
AuxInfo	1/1/N:5,6,4,7,8,9,10,11,12,1,2,3,16,17,13,14,15,19,20,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)/F:m/E:m/rA:43nCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;d1s2;s1d3;d2s3;s1s9;s2s10;s3s4;s5s11;s6s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;/rC:;.8675,-1.5027,0;1.735,0,0;2.6054,1.4974,0;-5.1902,-2.0153,0;5.1976,-5.0027,0;-2.5966,-.5077,0;2.5996,-3.5027,0;-1.732,-.0051,0;1.7335,-3.0027,0;-3.4611,-1.0102,0;3.4656,-4.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-4.3257,-1.5128,0;4.3316,-4.5027,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-5.4415,-1.583,0;-4.939,-2.4476,0;-5.6225,-2.2666,0;4.9476,-5.4357,0;5.4476,-4.5697,0;5.6306,-5.2527,0;-2.3453,-.9399,0;-2.8479,-.0754,0;2.3496,-3.9357,0;2.8496,-3.0697,0;-1.9833,.4272,0;-1.4808,-.4374,0;1.4835,-3.4357,0;1.9835,-2.5697,0;-3.2099,-1.4425,0;-3.7124,-.5779,0;3.7156,-3.5697,0;3.2156,-4.4357,0;-.869,.9974,0;.4345,-2.7527,0;
Duplicates	ChEBI38072
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38072.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38072.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38072.sdf