CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48268_t1 (13918)

Formula C₁₁H₈N₂

MW 168.2

InChIKey UHLABVSSEXIODH-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 1.68

logP 2.1507

PSA 25.78

MR 51.597

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.99929

PM7_Total_Energy_ev -1828.71411

PM7_Electronic_Energy_ev -10375.67657

PM7_Dipole_Debye 2.68718

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -1.716

PM7_COSMO_Area_square_ang 190.47

PM7_COSMO_Volue_cubic_ang 197.86

PM7_Electron_Affinity_ev 1.716

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 7.061

PM7_Global_Hardness_ev 3.5305

PM7_Global_Softness_ev 0.283245999150262

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -0.882625

PM7_Electrophilicity_ev 3.8982810154369067

OPENEYE_Name 3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,3,6,8(13),9,11-hexaene

SMILES C1=Cc2c-3c(ncc3ccnc2)C1

Canonical_SMILES n1ccc2c3c(c1)C=CCc3nc2

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

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

AuxInfo 1/0/N:1,2,3,9,11,10,4,6,7,8,5,12,13/rA:21nCCCCCCCCCCCNNHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;s3s5;s7;s6;d9;d10s11;s4d8;s1;s2;s3;s3;s4;s9;s10;s11;/rC:;-.5,.866,0;1,0,0;2.5827,2.0685,0;1,1.7321,0;0,1.7321,0;1.6691,2.4752,0;1.5,.866,0;1.5053,3.4617,0;-.5738,2.6096,0;.6319,3.9487,0;-.2934,3.5694,0;2.4781,1.0739,0;-.25,-.433,0;-1,.866,0;1.4698,-.171,0;.9132,-.4924,0;3.0157,2.3185,0;1.9142,3.7495,0;-1.0671,2.5277,0;.6618,4.4478,0;

Duplicates ChEBI48268_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48268_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48268_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48268_t1.sdf

Formula	C₁₁H₈N₂
MW	168.2
InChIKey	UHLABVSSEXIODH-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	1.68
logP	2.1507
PSA	25.78
MR	51.597
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.99929
PM7_Total_Energy_ev	-1828.71411
PM7_Electronic_Energy_ev	-10375.67657
PM7_Dipole_Debye	2.68718
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-1.716
PM7_COSMO_Area_square_ang	190.47
PM7_COSMO_Volue_cubic_ang	197.86
PM7_Electron_Affinity_ev	1.716
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	7.061
PM7_Global_Hardness_ev	3.5305
PM7_Global_Softness_ev	0.283245999150262
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-0.882625
PM7_Electrophilicity_ev	3.8982810154369067
OPENEYE_Name	3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,3,6,8(13),9,11-hexaene
SMILES	C1=Cc2c-3c(ncc3ccnc2)C1
Canonical_SMILES	n1ccc2c3c(c1)C=CCc3nc2
InChI	1/C11H8N2/c1-2-8-6-12-5-4-9-7-13-10(3-1)11(8)9/h1-2,4-7H,3H2
InChI_3D	1S/C11H8N2/c1-2-8-6-12-5-4-9-7-13-10(3-1)11(8)9/h1-2,4-7H,3H2
AuxInfo	1/0/N:1,2,3,9,11,10,4,6,7,8,5,12,13/rA:21nCCCCCCCCCCCNNHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;s3s5;s7;s6;d9;d10s11;s4d8;s1;s2;s3;s3;s4;s9;s10;s11;/rC:;-.5,.866,0;1,0,0;2.5827,2.0685,0;1,1.7321,0;0,1.7321,0;1.6691,2.4752,0;1.5,.866,0;1.5053,3.4617,0;-.5738,2.6096,0;.6319,3.9487,0;-.2934,3.5694,0;2.4781,1.0739,0;-.25,-.433,0;-1,.866,0;1.4698,-.171,0;.9132,-.4924,0;3.0157,2.3185,0;1.9142,3.7495,0;-1.0671,2.5277,0;.6618,4.4478,0;
Duplicates	ChEBI48268_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48268_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48268_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48268_t1.sdf