CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6370_p0 (2775)

Formula C₁₈H₂₈N₆O

MW 344.46

InChIKey NRIGRKAXOLMTSK-BUKGPZPNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 2.8563

PSA 81.23

MR 104.319

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.21619

PM7_Total_Energy_ev -3999.3369

PM7_Electronic_Energy_ev -35207.03074

PM7_Dipole_Debye 3.17018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.891

PM7_LUMO_Energy_ev 0.548

PM7_COSMO_Area_square_ang 353.87

PM7_COSMO_Volue_cubic_ang 448.66

PM7_Electron_Affinity_ev -0.548

PM7_Ionization_Energy_ev 7.891

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -3.6715

PM7_Electronigativity_ev 3.6715

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 1.5973352589169332

OPENEYE_Name 1-methyl-~{N}5-[3-[3-(1-piperidylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine

SMILES c1cc(cc(c1)OCCCNc2nc(nn2C)N)CN3CCCCC3

Canonical_SMILES Nc1nn(c(n1)NCCCOc1cccc(c1)CN1CCCCC1)C

InChI 1/C18H28N6O/c1-23-18(21-17(19)22-23)20-9-6-12-25-16-8-5-7-15(13-16)14-24-10-3-2-4-11-24/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H3,19,20,21,22)/f/h20H,19H2

InChI_3D 1S/C18H28N6O/c1-23-18(21-17(19)22-23)20-9-6-12-25-16-8-5-7-15(13-16)14-24-10-3-2-4-11-24/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H3,19,20,21,22)

AuxInfo 1/1/N:14,9,10,11,1,16,2,3,17,12,13,18,4,15,5,6,7,8,23,24,19,20,21,22,25/E:(3,4)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s10;s11;;s5;;s16;s16;s7d8;d7;s8s14s20;s12s13s15;s7;s8s17;s6s18;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;/rC:.8697,5.5117,0;.8653,4.5117,0;-.0001,6.0156,0;-.8698,4.5143,0;0,4.0104,0;-.8743,5.5194,0;-4.1813,10.8587,0;-2.5991,10.5219,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9543,12.1845,0;0,3.0104,0;-1.7367,8.0207,0;-1.7352,9.0206,0;-1.7381,7.0207,0;-3.5119,10.1137,0;-3.6817,11.7268,0;-2.6992,11.5173,0;0,2.0104,0;-5.1758,10.754,0;-1.7338,10.0206,0;-1.7396,6.0207,0;1.3034,5.7604,0;1.298,4.261,0;.0021,6.5156,0;-1.3024,4.2636,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6207,11.8121,0;-2.2879,12.5569,0;-1.5819,12.5181,0;.5,3.0104,0;-.5,3.0104,0;-2.2367,8.0214,0;-1.2367,8.0199,0;-1.2352,9.0199,0;-2.2352,9.0214,0;-2.2381,7.0214,0;-1.2381,7.0199,0;-5.4697,11.1585,0;-5.3791,10.2972,0;-1.3004,10.27,0;

Duplicates ChEBI6370_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6370_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6370_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6370_p0.sdf

Formula	C₁₈H₂₈N₆O
MW	344.46
InChIKey	NRIGRKAXOLMTSK-BUKGPZPNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	2.8563
PSA	81.23
MR	104.319
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.21619
PM7_Total_Energy_ev	-3999.3369
PM7_Electronic_Energy_ev	-35207.03074
PM7_Dipole_Debye	3.17018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.891
PM7_LUMO_Energy_ev	0.548
PM7_COSMO_Area_square_ang	353.87
PM7_COSMO_Volue_cubic_ang	448.66
PM7_Electron_Affinity_ev	-0.548
PM7_Ionization_Energy_ev	7.891
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-3.6715
PM7_Electronigativity_ev	3.6715
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	1.5973352589169332
OPENEYE_Name	1-methyl-~{N}5-[3-[3-(1-piperidylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine
SMILES	c1cc(cc(c1)OCCCNc2nc(nn2C)N)CN3CCCCC3
Canonical_SMILES	Nc1nn(c(n1)NCCCOc1cccc(c1)CN1CCCCC1)C
InChI	1/C18H28N6O/c1-23-18(21-17(19)22-23)20-9-6-12-25-16-8-5-7-15(13-16)14-24-10-3-2-4-11-24/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H3,19,20,21,22)/f/h20H,19H2
InChI_3D	1S/C18H28N6O/c1-23-18(21-17(19)22-23)20-9-6-12-25-16-8-5-7-15(13-16)14-24-10-3-2-4-11-24/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H3,19,20,21,22)
AuxInfo	1/1/N:14,9,10,11,1,16,2,3,17,12,13,18,4,15,5,6,7,8,23,24,19,20,21,22,25/E:(3,4)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s10;s11;;s5;;s16;s16;s7d8;d7;s8s14s20;s12s13s15;s7;s8s17;s6s18;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;/rC:.8697,5.5117,0;.8653,4.5117,0;-.0001,6.0156,0;-.8698,4.5143,0;0,4.0104,0;-.8743,5.5194,0;-4.1813,10.8587,0;-2.5991,10.5219,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9543,12.1845,0;0,3.0104,0;-1.7367,8.0207,0;-1.7352,9.0206,0;-1.7381,7.0207,0;-3.5119,10.1137,0;-3.6817,11.7268,0;-2.6992,11.5173,0;0,2.0104,0;-5.1758,10.754,0;-1.7338,10.0206,0;-1.7396,6.0207,0;1.3034,5.7604,0;1.298,4.261,0;.0021,6.5156,0;-1.3024,4.2636,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6207,11.8121,0;-2.2879,12.5569,0;-1.5819,12.5181,0;.5,3.0104,0;-.5,3.0104,0;-2.2367,8.0214,0;-1.2367,8.0199,0;-1.2352,9.0199,0;-2.2352,9.0214,0;-2.2381,7.0214,0;-1.2381,7.0199,0;-5.4697,11.1585,0;-5.3791,10.2972,0;-1.3004,10.27,0;
Duplicates	ChEBI6370_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6370_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6370_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6370_p0.sdf