CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36678 (11940)

Formula C₁₂H₉N

MW 167.21

InChIKey SFMHAJFQKXJPDP-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 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 2.8041

PSA 12.89

MR 54.686

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.2571

PM7_Total_Energy_ev -1780.92852

PM7_Electronic_Energy_ev -10340.83089

PM7_Dipole_Debye 2.99103

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 192.98

PM7_COSMO_Volue_cubic_ang 202.46

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -4.815

PM7_Electronigativity_ev 4.815

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 3.108638374899437

OPENEYE_Name 4~{H}-benzo[de]isoquinoline

SMILES c1cc2cncc3c2c(c1)C=CC3

Canonical_SMILES C1=Cc2c3c(C1)cncc3ccc2

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

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

AuxInfo 1/0/N:1,11,3,10,2,12,4,5,8,6,9,7,13/rA:22nCCCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;;;s2d4;s6;d3s7;s5d7;s8;d10;s9s11;s4d5;s1;s2;s3;s4;s5;s10;s11;s12;s12;/rC:;0,1.0089,0;.8707,-.4993,0;.8761,2.5245,0;2.6262,2.5061,0;.8707,1.5185,0;1.7393,1.0052,0;1.7371,0,0;2.6132,1.498,0;2.6039,-.5053,0;3.4805,-.0074,0;3.4848,1.0014,0;1.7576,3.0193,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.4453,2.7783,0;3.0621,2.7511,0;2.6011,-1.0053,0;3.9121,-.2598,0;3.6547,1.4717,0;3.9771,.9141,0;

Duplicates ChEBI36678

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36678.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36678.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36678.sdf

Formula	C₁₂H₉N
MW	167.21
InChIKey	SFMHAJFQKXJPDP-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	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	2.8041
PSA	12.89
MR	54.686
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.2571
PM7_Total_Energy_ev	-1780.92852
PM7_Electronic_Energy_ev	-10340.83089
PM7_Dipole_Debye	2.99103
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	192.98
PM7_COSMO_Volue_cubic_ang	202.46
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-4.815
PM7_Electronigativity_ev	4.815
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	3.108638374899437
OPENEYE_Name	4~{H}-benzo[de]isoquinoline
SMILES	c1cc2cncc3c2c(c1)C=CC3
Canonical_SMILES	C1=Cc2c3c(C1)cncc3ccc2
InChI	1/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-5,7-8H,6H2
InChI_3D	1S/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-5,7-8H,6H2
AuxInfo	1/0/N:1,11,3,10,2,12,4,5,8,6,9,7,13/rA:22nCCCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;;;s2d4;s6;d3s7;s5d7;s8;d10;s9s11;s4d5;s1;s2;s3;s4;s5;s10;s11;s12;s12;/rC:;0,1.0089,0;.8707,-.4993,0;.8761,2.5245,0;2.6262,2.5061,0;.8707,1.5185,0;1.7393,1.0052,0;1.7371,0,0;2.6132,1.498,0;2.6039,-.5053,0;3.4805,-.0074,0;3.4848,1.0014,0;1.7576,3.0193,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.4453,2.7783,0;3.0621,2.7511,0;2.6011,-1.0053,0;3.9121,-.2598,0;3.6547,1.4717,0;3.9771,.9141,0;
Duplicates	ChEBI36678
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36678.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36678.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36678.sdf