CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36421 (11820)

Formula C₁₃H₉N

MW 179.22

InChIKey RDOWQLZANAYVLL-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 3.72

logP 3.388

PSA 12.89

MR 59.249

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.19112

PM7_Total_Energy_ev -1903.58442

PM7_Electronic_Energy_ev -11240.16725

PM7_Dipole_Debye 2.75104

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 206.35

PM7_COSMO_Volue_cubic_ang 215.9

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 3.284243108728943

OPENEYE_Name phenanthridine

SMILES c1ccc2c(c1)cnc3c2cccc3

Canonical_SMILES c1ccc2c(c1)cnc1c2cccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/rA:23nCCCCCCCCCCCCCNHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5s9;d6s10;d7s11;d8s12;d9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;-.5086,-.8754,0;-4.5433,-.8462,0;-5.0414,.0275,0;-.5031,.8809,0;-1.5202,-.8698,0;-3.5356,-.8539,0;-4.5316,.8935,0;-2.0126,1.7601,0;-1.5126,.8788,0;-2.0212,.0035,0;-3.0336,.0142,0;-3.5316,.888,0;-3.0211,1.761,0;.5,-.0019,0;-.2604,-1.3094,0;-4.7961,-1.2776,0;-5.5414,.031,0;-.2525,1.3136,0;-1.772,-1.3018,0;-3.2874,-1.288,0;-4.7786,1.3282,0;-1.7608,2.1921,0;

Duplicates ChEBI36421

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36421.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36421.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36421.sdf

Formula	C₁₃H₉N
MW	179.22
InChIKey	RDOWQLZANAYVLL-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	3.72
logP	3.388
PSA	12.89
MR	59.249
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.19112
PM7_Total_Energy_ev	-1903.58442
PM7_Electronic_Energy_ev	-11240.16725
PM7_Dipole_Debye	2.75104
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	206.35
PM7_COSMO_Volue_cubic_ang	215.9
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	3.284243108728943
OPENEYE_Name	phenanthridine
SMILES	c1ccc2c(c1)cnc3c2cccc3
Canonical_SMILES	c1ccc2c(c1)cnc1c2cccc1
InChI	1/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
InChI_3D	1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/rA:23nCCCCCCCCCCCCCNHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5s9;d6s10;d7s11;d8s12;d9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;-.5086,-.8754,0;-4.5433,-.8462,0;-5.0414,.0275,0;-.5031,.8809,0;-1.5202,-.8698,0;-3.5356,-.8539,0;-4.5316,.8935,0;-2.0126,1.7601,0;-1.5126,.8788,0;-2.0212,.0035,0;-3.0336,.0142,0;-3.5316,.888,0;-3.0211,1.761,0;.5,-.0019,0;-.2604,-1.3094,0;-4.7961,-1.2776,0;-5.5414,.031,0;-.2525,1.3136,0;-1.772,-1.3018,0;-3.2874,-1.288,0;-4.7786,1.3282,0;-1.7608,2.1921,0;
Duplicates	ChEBI36421
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36421.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36421.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36421.sdf