CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36420 (11819)

Formula C₁₃H₉N

MW 179.22

InChIKey DZBUGLKDJFMEHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 3.388

PSA 12.89

MR 59.249

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.85746

PM7_Total_Energy_ev -1903.21851

PM7_Electronic_Energy_ev -11176.06118

PM7_Dipole_Debye 2.47346

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -1.619

PM7_COSMO_Area_square_ang 208.09

PM7_COSMO_Volue_cubic_ang 216.03

PM7_Electron_Affinity_ev 1.619

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 6.94

PM7_Global_Hardness_ev 3.47

PM7_Global_Softness_ev 0.2881844380403458

PM7_Chemical_Potential_ev -5.089

PM7_Electronigativity_ev 5.089

PM7_Back_Donation_Energy_ev -0.8675

PM7_Electrophilicity_ev 3.7316889048991353

OPENEYE_Name acridine

SMILES c1ccc2c(c1)cc3ccccc3n2

Canonical_SMILES c1ccc2c(c1)nc1c(c2)cccc1

InChI 1/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H

InChI_3D 1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:23nCCCCCCCCCCCCCNHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;/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;2.6012,.5067,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6038,-1.5046,0;-.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;2.5999,1.0067,0;

Duplicates ChEBI36420

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36420.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36420.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36420.sdf

Formula	C₁₃H₉N
MW	179.22
InChIKey	DZBUGLKDJFMEHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	3.388
PSA	12.89
MR	59.249
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.85746
PM7_Total_Energy_ev	-1903.21851
PM7_Electronic_Energy_ev	-11176.06118
PM7_Dipole_Debye	2.47346
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-1.619
PM7_COSMO_Area_square_ang	208.09
PM7_COSMO_Volue_cubic_ang	216.03
PM7_Electron_Affinity_ev	1.619
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	6.94
PM7_Global_Hardness_ev	3.47
PM7_Global_Softness_ev	0.2881844380403458
PM7_Chemical_Potential_ev	-5.089
PM7_Electronigativity_ev	5.089
PM7_Back_Donation_Energy_ev	-0.8675
PM7_Electrophilicity_ev	3.7316889048991353
OPENEYE_Name	acridine
SMILES	c1ccc2c(c1)cc3ccccc3n2
Canonical_SMILES	c1ccc2c(c1)nc1c(c2)cccc1
InChI	1/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H
InChI_3D	1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:23nCCCCCCCCCCCCCNHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;/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;2.6012,.5067,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6038,-1.5046,0;-.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;2.5999,1.0067,0;
Duplicates	ChEBI36420
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36420.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36420.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36420.sdf