CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194831 (108016)

Formula C₁₂H₉N

MW 167.21

InChIKey FWEHZHRUCQRSJP-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 2.99

logP 2.6528

PSA 12.89

MR 52.684

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.64814

PM7_Total_Energy_ev -1780.92843

PM7_Electronic_Energy_ev -10195.71877

PM7_Dipole_Debye 2.55902

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 197.57

PM7_COSMO_Volue_cubic_ang 203.79

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 2.8742030845302566

OPENEYE_Name 5~{H}-indeno[1,2-b]pyridine

SMILES c1ccc2c(c1)-c3c(cccn3)C2

Canonical_SMILES c1ccc2c(c1)Cc1c2nccc1

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

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

AuxInfo 1/0/N:2,1,3,5,6,4,7,12,9,10,8,11,13/rA:22nCCCCCCCCCCCCNHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;s8d10;s9s10;d7s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;/rC:-.3205,-.9605,0;;-4.9434,.0258,0;-1.3124,-1.1604,0;-.6715,.7607,0;-4.2648,.7681,0;-4.6369,-.9329,0;-1.9803,-.4068,0;-1.6599,.5538,0;-3.2868,.5554,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-3.6518,-1.1492,0;.0106,-1.3351,0;.49,.0996,0;-5.4318,.1328,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.4164,1.2446,0;-4.9736,-1.3026,0;-2.8121,1.5187,0;-2.1425,1.5196,0;

Duplicates ChEBI194831

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194831.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194831.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194831.sdf

Formula	C₁₂H₉N
MW	167.21
InChIKey	FWEHZHRUCQRSJP-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	2.99
logP	2.6528
PSA	12.89
MR	52.684
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.64814
PM7_Total_Energy_ev	-1780.92843
PM7_Electronic_Energy_ev	-10195.71877
PM7_Dipole_Debye	2.55902
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	197.57
PM7_COSMO_Volue_cubic_ang	203.79
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	2.8742030845302566
OPENEYE_Name	5~{H}-indeno[1,2-b]pyridine
SMILES	c1ccc2c(c1)-c3c(cccn3)C2
Canonical_SMILES	c1ccc2c(c1)Cc1c2nccc1
InChI	1/C12H9N/c1-2-6-11-9(4-1)8-10-5-3-7-13-12(10)11/h1-7H,8H2
InChI_3D	1S/C12H9N/c1-2-6-11-9(4-1)8-10-5-3-7-13-12(10)11/h1-7H,8H2
AuxInfo	1/0/N:2,1,3,5,6,4,7,12,9,10,8,11,13/rA:22nCCCCCCCCCCCCNHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;s8d10;s9s10;d7s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;/rC:-.3205,-.9605,0;;-4.9434,.0258,0;-1.3124,-1.1604,0;-.6715,.7607,0;-4.2648,.7681,0;-4.6369,-.9329,0;-1.9803,-.4068,0;-1.6599,.5538,0;-3.2868,.5554,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-3.6518,-1.1492,0;.0106,-1.3351,0;.49,.0996,0;-5.4318,.1328,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.4164,1.2446,0;-4.9736,-1.3026,0;-2.8121,1.5187,0;-2.1425,1.5196,0;
Duplicates	ChEBI194831
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194831.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194831.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194831.sdf