CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01123 (1315)

Formula C₁₃H₁₁N₃

MW 209.25

InChIKey WDVSHHCDHLJJJR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

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 1.78

logP 3.7148

PSA 64.93

MR 68.0578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.17827

PM7_Total_Energy_ev -2303.19139

PM7_Electronic_Energy_ev -14276.62353

PM7_Dipole_Debye 1.88824

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -7.955

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 235.3

PM7_COSMO_Volue_cubic_ang 245.7

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 7.955

PM7_Energy_Gap_ev 6.754

PM7_Global_Hardness_ev 3.377

PM7_Global_Softness_ev 0.29612081729345574

PM7_Chemical_Potential_ev -4.578

PM7_Electronigativity_ev 4.578

PM7_Back_Donation_Energy_ev -0.84425

PM7_Electrophilicity_ev 3.103062481492449

OPENEYE_Name acridine-3,6-diamine

SMILES c1cc(cc2c1cc3ccc(cc3n2)N)N

Canonical_SMILES Nc1ccc2c(c1)nc1c(c2)ccc(c1)N

InChI 1/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2

InChI_3D 1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,12,13,10,11,15,16,14/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:27nCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2s5;s6s8;s7d9;s3d6;s4d7;d10s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;/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;2.6038,-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;-.8645,-2.007,0;-1.2987,-1.2577,0;6.5146,-1.2566,0;6.0808,-2.0062,0;

Duplicates DB01123;DB13373_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01123.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01123.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01123.sdf

Formula	C₁₃H₁₁N₃
MW	209.25
InChIKey	WDVSHHCDHLJJJR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
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	1.78
logP	3.7148
PSA	64.93
MR	68.0578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.17827
PM7_Total_Energy_ev	-2303.19139
PM7_Electronic_Energy_ev	-14276.62353
PM7_Dipole_Debye	1.88824
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-7.955
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	235.3
PM7_COSMO_Volue_cubic_ang	245.7
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	7.955
PM7_Energy_Gap_ev	6.754
PM7_Global_Hardness_ev	3.377
PM7_Global_Softness_ev	0.29612081729345574
PM7_Chemical_Potential_ev	-4.578
PM7_Electronigativity_ev	4.578
PM7_Back_Donation_Energy_ev	-0.84425
PM7_Electrophilicity_ev	3.103062481492449
OPENEYE_Name	acridine-3,6-diamine
SMILES	c1cc(cc2c1cc3ccc(cc3n2)N)N
Canonical_SMILES	Nc1ccc2c(c1)nc1c(c2)ccc(c1)N
InChI	1/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
InChI_3D	1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,12,13,10,11,15,16,14/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:27nCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2s5;s6s8;s7d9;s3d6;s4d7;d10s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;/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;2.6038,-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;-.8645,-2.007,0;-1.2987,-1.2577,0;6.5146,-1.2566,0;6.0808,-2.0062,0;
Duplicates	DB01123;DB13373_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01123.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01123.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01123.sdf