CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36428_t0 (11828)

Formula C₁₁H₈N₂

MW 168.2

InChIKey UFZYWUYAXPKDBC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.1991

PSA 25.78

MR 52.481

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.7697

PM7_Total_Energy_ev -1830.6303

PM7_Electronic_Energy_ev -10448.77889

PM7_Dipole_Debye 3.73255

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -1.334

PM7_COSMO_Area_square_ang 189.46

PM7_COSMO_Volue_cubic_ang 196.38

PM7_Electron_Affinity_ev 1.334

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -5.1545

PM7_Electronigativity_ev 5.1545

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 3.4771456942808534

OPENEYE_Name 4~{H}-perimidine

SMILES c1cc2c3c(c1)ncnc3CC=C2

Canonical_SMILES C1=Cc2cccc3c2c(C1)ncn3

InChI 1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-5,7H,6H2

InChI_3D 1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-5,7H,6H2

AuxInfo 1/0/N:1,10,2,9,3,11,4,6,7,8,5,12,13/rA:21nCCCCCCCCCCCNNHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;s5;s6;d9;s8s10;d4s7;s4d8;s1;s2;s3;s4;s9;s10;s11;s11;/rC:;0,1.0089,0;.8707,-.4993,0;3.4805,-.0074,0;1.7393,1.0052,0;.8707,1.5185,0;1.7371,0,0;2.6132,1.498,0;.8761,2.5245,0;1.7576,3.0193,0;2.6262,2.5061,0;2.6039,-.5053,0;3.4848,1.0014,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2598,0;.4453,2.7783,0;1.7631,3.5193,0;2.8024,2.974,0;3.1175,2.4134,0;

Duplicates ChEBI36428_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36428_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36428_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36428_t0.sdf

Formula	C₁₁H₈N₂
MW	168.2
InChIKey	UFZYWUYAXPKDBC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.1991
PSA	25.78
MR	52.481
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.7697
PM7_Total_Energy_ev	-1830.6303
PM7_Electronic_Energy_ev	-10448.77889
PM7_Dipole_Debye	3.73255
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-1.334
PM7_COSMO_Area_square_ang	189.46
PM7_COSMO_Volue_cubic_ang	196.38
PM7_Electron_Affinity_ev	1.334
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-5.1545
PM7_Electronigativity_ev	5.1545
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	3.4771456942808534
OPENEYE_Name	4~{H}-perimidine
SMILES	c1cc2c3c(c1)ncnc3CC=C2
Canonical_SMILES	C1=Cc2cccc3c2c(C1)ncn3
InChI	1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-5,7H,6H2
InChI_3D	1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-5,7H,6H2
AuxInfo	1/0/N:1,10,2,9,3,11,4,6,7,8,5,12,13/rA:21nCCCCCCCCCCCNNHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;s5;s6;d9;s8s10;d4s7;s4d8;s1;s2;s3;s4;s9;s10;s11;s11;/rC:;0,1.0089,0;.8707,-.4993,0;3.4805,-.0074,0;1.7393,1.0052,0;.8707,1.5185,0;1.7371,0,0;2.6132,1.498,0;.8761,2.5245,0;1.7576,3.0193,0;2.6262,2.5061,0;2.6039,-.5053,0;3.4848,1.0014,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2598,0;.4453,2.7783,0;1.7631,3.5193,0;2.8024,2.974,0;3.1175,2.4134,0;
Duplicates	ChEBI36428_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36428_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36428_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36428_t0.sdf