CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08070_p0_t1 (7610)

Formula C₁₂H₁₆N₃

MW 202.28

InChIKey ILTOXASLQDKYJW-DLACUORANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 1.1695

PSA 56.32

MR 62.7278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.3394

PM7_Total_Energy_ev -2241.09072

PM7_Electronic_Energy_ev -14116.17321

PM7_Dipole_Debye 24.43831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.443

PM7_LUMO_Energy_ev -3.927

PM7_COSMO_Area_square_ang 251.1

PM7_COSMO_Volue_cubic_ang 262.84

PM7_Electron_Affinity_ev 3.927

PM7_Ionization_Energy_ev 11.443

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -7.685

PM7_Electronigativity_ev 7.685

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 7.857800026609899

OPENEYE_Name 2-[4-(5-methyl-1~{H}-pyrazol-4-yl)phenyl]ethylammonium

SMILES c1cc(ccc1c2cn[nH]c2C)CC[NH3+]

Canonical_SMILES [NH3+]CCc1ccc(cc1)c1cn[nH]c1C

InChI 1/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)/p+1/fC12H16N3/h13,15H/q+1

InChI_3D 1S/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)/p+1

AuxInfo 1/1/N:10,3,4,1,2,11,12,5,9,8,6,7,15,13,14/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5s6;s3d4;d7;s9;s8;s11;d5;s9s13;s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s14;s15;s15;s15;/rC:-1.5829,-.6995,0;-.1806,-1.7212,0;-2.1749,-1.512,0;-.7726,-2.5336,0;-.3065,.9518,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;1.0015,0,0;1.5883,-.8097,0;-2.3615,-3.2414,0;-2.9504,-4.0496,0;.5008,1.5426,0;1.3133,.9518,0;-3.5392,-4.8579,0;-1.7851,-.2422,0;.3166,-1.7734,0;-2.6719,-1.4576,0;-.5684,-2.9901,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.7656,-2.947,0;-1.9574,-3.5358,0;-3.3545,-3.7552,0;-2.5462,-4.3441,0;1.789,1.1056,0;-3.9433,-4.5635,0;-3.1351,-5.1523,0;-3.8336,-5.262,0;

Duplicates DB08070_p0_t1;DB08070_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08070_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08070_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08070_p0_t1.sdf

Formula	C₁₂H₁₆N₃
MW	202.28
InChIKey	ILTOXASLQDKYJW-DLACUORANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	1.1695
PSA	56.32
MR	62.7278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.3394
PM7_Total_Energy_ev	-2241.09072
PM7_Electronic_Energy_ev	-14116.17321
PM7_Dipole_Debye	24.43831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.443
PM7_LUMO_Energy_ev	-3.927
PM7_COSMO_Area_square_ang	251.1
PM7_COSMO_Volue_cubic_ang	262.84
PM7_Electron_Affinity_ev	3.927
PM7_Ionization_Energy_ev	11.443
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-7.685
PM7_Electronigativity_ev	7.685
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	7.857800026609899
OPENEYE_Name	2-[4-(5-methyl-1~{H}-pyrazol-4-yl)phenyl]ethylammonium
SMILES	c1cc(ccc1c2cn[nH]c2C)CC[NH3+]
Canonical_SMILES	[NH3+]CCc1ccc(cc1)c1cn[nH]c1C
InChI	1/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)/p+1/fC12H16N3/h13,15H/q+1
InChI_3D	1S/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)/p+1
AuxInfo	1/1/N:10,3,4,1,2,11,12,5,9,8,6,7,15,13,14/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5s6;s3d4;d7;s9;s8;s11;d5;s9s13;s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s14;s15;s15;s15;/rC:-1.5829,-.6995,0;-.1806,-1.7212,0;-2.1749,-1.512,0;-.7726,-2.5336,0;-.3065,.9518,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;1.0015,0,0;1.5883,-.8097,0;-2.3615,-3.2414,0;-2.9504,-4.0496,0;.5008,1.5426,0;1.3133,.9518,0;-3.5392,-4.8579,0;-1.7851,-.2422,0;.3166,-1.7734,0;-2.6719,-1.4576,0;-.5684,-2.9901,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.7656,-2.947,0;-1.9574,-3.5358,0;-3.3545,-3.7552,0;-2.5462,-4.3441,0;1.789,1.1056,0;-3.9433,-4.5635,0;-3.1351,-5.1523,0;-3.8336,-5.262,0;
Duplicates	DB08070_p0_t1;DB08070_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08070_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08070_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08070_p0_t1.sdf