CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13326_m1 (11062)

Formula C₁₄H₁₄N₃

MW 224.28

InChIKey XSIOKTWDEOJMGG-MNXSOVDLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.1443

PSA 55.92

MR 73.8538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.72549

PM7_Total_Energy_ev -2460.94598

PM7_Electronic_Energy_ev -16507.42893

PM7_Dipole_Debye 1.78672

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.858

PM7_LUMO_Energy_ev -4.996

PM7_COSMO_Area_square_ang 251.37

PM7_COSMO_Volue_cubic_ang 270.48

PM7_Electron_Affinity_ev 4.996

PM7_Ionization_Energy_ev 11.858

PM7_Energy_Gap_ev 6.862

PM7_Global_Hardness_ev 3.431

PM7_Global_Softness_ev 0.29146021568055963

PM7_Chemical_Potential_ev -8.427

PM7_Electronigativity_ev 8.427

PM7_Back_Donation_Energy_ev -0.85775

PM7_Electrophilicity_ev 10.34892582337511

OPENEYE_Name 10-methylacridin-10-ium-3,6-diamine

SMILES c1cc(cc2c1cc3ccc(cc3[n+]2C)N)N

Canonical_SMILES Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N

InChI 1/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1/fC14H14N3/h15-16H2/q+1

InChI_3D 1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1

AuxInfo 1/6/N:14,1,2,3,4,5,6,7,8,9,12,13,10,11,16,17,15/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:31nCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2s5;s6s8;s7d9;s3d6;s4d7;;d10s11s14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;s16;s17;s17;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;2.6012,.5067,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;0,-1.0057,0;5.2158,-1.0053,0;2.6029,-2.5046,0;2.6038,-1.5046,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;2.5999,1.0067,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;-.8645,-2.007,0;-1.2987,-1.2577,0;6.5146,-1.2566,0;6.0808,-2.0062,0;

Duplicates DB13326_m1;DB13373_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13326_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13326_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13326_m1.sdf

Formula	C₁₄H₁₄N₃
MW	224.28
InChIKey	XSIOKTWDEOJMGG-MNXSOVDLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.1443
PSA	55.92
MR	73.8538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.72549
PM7_Total_Energy_ev	-2460.94598
PM7_Electronic_Energy_ev	-16507.42893
PM7_Dipole_Debye	1.78672
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.858
PM7_LUMO_Energy_ev	-4.996
PM7_COSMO_Area_square_ang	251.37
PM7_COSMO_Volue_cubic_ang	270.48
PM7_Electron_Affinity_ev	4.996
PM7_Ionization_Energy_ev	11.858
PM7_Energy_Gap_ev	6.862
PM7_Global_Hardness_ev	3.431
PM7_Global_Softness_ev	0.29146021568055963
PM7_Chemical_Potential_ev	-8.427
PM7_Electronigativity_ev	8.427
PM7_Back_Donation_Energy_ev	-0.85775
PM7_Electrophilicity_ev	10.34892582337511
OPENEYE_Name	10-methylacridin-10-ium-3,6-diamine
SMILES	c1cc(cc2c1cc3ccc(cc3[n+]2C)N)N
Canonical_SMILES	Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N
InChI	1/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1/fC14H14N3/h15-16H2/q+1
InChI_3D	1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1
AuxInfo	1/6/N:14,1,2,3,4,5,6,7,8,9,12,13,10,11,16,17,15/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:31nCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2s5;s6s8;s7d9;s3d6;s4d7;;d10s11s14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;s16;s17;s17;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;2.6012,.5067,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;0,-1.0057,0;5.2158,-1.0053,0;2.6029,-2.5046,0;2.6038,-1.5046,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;2.5999,1.0067,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;-.8645,-2.007,0;-1.2987,-1.2577,0;6.5146,-1.2566,0;6.0808,-2.0062,0;
Duplicates	DB13326_m1;DB13373_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13326_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13326_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13326_m1.sdf