CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11561_p0 (9290)

Formula C₁₃H₁₀N₂

MW 194.24

InChIKey XJGFWWJLMVZSIG-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.5514

PSA 38.91

MR 63.6534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.50275

PM7_Total_Energy_ev -2103.1889

PM7_Electronic_Energy_ev -12916.21619

PM7_Dipole_Debye 4.82042

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.009

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 217.67

PM7_COSMO_Volue_cubic_ang 229.73

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 8.009

PM7_Energy_Gap_ev 6.768

PM7_Global_Hardness_ev 3.384

PM7_Global_Softness_ev 0.29550827423167847

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -0.846

PM7_Electrophilicity_ev 3.160553339243499

OPENEYE_Name acridin-9-amine

SMILES c1ccc2c(c1)c(c3ccccc3n2)N

Canonical_SMILES Nc1c2ccccc2nc2c1cccc2

InChI 1/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/f/h14H2

InChI_3D 1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:25nCCCCCCCCCCCCCNNHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;s9d10;s11d12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.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;2.6012,.5067,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.1648,1.7555,0;3.0309,1.7579,0;

Duplicates DB11561_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11561_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11561_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11561_p0.sdf

Formula	C₁₃H₁₀N₂
MW	194.24
InChIKey	XJGFWWJLMVZSIG-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.5514
PSA	38.91
MR	63.6534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.50275
PM7_Total_Energy_ev	-2103.1889
PM7_Electronic_Energy_ev	-12916.21619
PM7_Dipole_Debye	4.82042
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.009
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	217.67
PM7_COSMO_Volue_cubic_ang	229.73
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	8.009
PM7_Energy_Gap_ev	6.768
PM7_Global_Hardness_ev	3.384
PM7_Global_Softness_ev	0.29550827423167847
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-0.846
PM7_Electrophilicity_ev	3.160553339243499
OPENEYE_Name	acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)N
Canonical_SMILES	Nc1c2ccccc2nc2c1cccc2
InChI	1/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/f/h14H2
InChI_3D	1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:25nCCCCCCCCCCCCCNNHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;s9d10;s11d12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.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;2.6012,.5067,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.1648,1.7555,0;3.0309,1.7579,0;
Duplicates	DB11561_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11561_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11561_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11561_p0.sdf