CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36676 (11939)

Formula C₁₂H₉N

MW 167.21

InChIKey LVGHEZGKZFPGKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.2079

PSA 12.36

MR 58.777

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.76116

PM7_Total_Energy_ev -1780.90715

PM7_Electronic_Energy_ev -10344.55446

PM7_Dipole_Debye 2.3511

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 192.88

PM7_COSMO_Volue_cubic_ang 202.4

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.52

PM7_Global_Hardness_ev 3.76

PM7_Global_Softness_ev 0.26595744680851063

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -0.94

PM7_Electrophilicity_ev 3.159026063829787

OPENEYE_Name 1~{H}-benzo[de]isoquinoline

SMILES c1cc2cccc3c2c(c1)C=NC3

Canonical_SMILES N1=Cc2c3c(C1)cccc3ccc2

InChI 1/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-7H,8H2

InChI_3D 1S/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-7H,8H2

AuxInfo 1/0/N:1,2,3,4,5,6,11,12,7,9,10,8,13/rA:22nCCCCCCCCCCCCNHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10;d11s12;s1;s2;s3;s4;s5;s6;s11;s12;s12;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9176,1.2517,0;.4453,2.7783,0;2.8024,2.974,0;3.1175,2.4134,0;

Duplicates ChEBI36676

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36676.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36676.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36676.sdf

Formula	C₁₂H₉N
MW	167.21
InChIKey	LVGHEZGKZFPGKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.2079
PSA	12.36
MR	58.777
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.76116
PM7_Total_Energy_ev	-1780.90715
PM7_Electronic_Energy_ev	-10344.55446
PM7_Dipole_Debye	2.3511
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	192.88
PM7_COSMO_Volue_cubic_ang	202.4
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.52
PM7_Global_Hardness_ev	3.76
PM7_Global_Softness_ev	0.26595744680851063
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-0.94
PM7_Electrophilicity_ev	3.159026063829787
OPENEYE_Name	1~{H}-benzo[de]isoquinoline
SMILES	c1cc2cccc3c2c(c1)C=NC3
Canonical_SMILES	N1=Cc2c3c(C1)cccc3ccc2
InChI	1/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-7H,8H2
InChI_3D	1S/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-7H,8H2
AuxInfo	1/0/N:1,2,3,4,5,6,11,12,7,9,10,8,13/rA:22nCCCCCCCCCCCCNHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10;d11s12;s1;s2;s3;s4;s5;s6;s11;s12;s12;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9176,1.2517,0;.4453,2.7783,0;2.8024,2.974,0;3.1175,2.4134,0;
Duplicates	ChEBI36676
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36676.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36676.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36676.sdf