CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48268_t0 (13917)

Formula C₁₁H₈N₂

MW 168.2

InChIKey DXGYZOISMWKYNC-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.7161

PSA 28.68

MR 53.5997

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.14905

PM7_Total_Energy_ev -1830.04698

PM7_Electronic_Energy_ev -10415.86467

PM7_Dipole_Debye 4.55249

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.977

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 189.73

PM7_COSMO_Volue_cubic_ang 196.63

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 7.977

PM7_Energy_Gap_ev 7.169

PM7_Global_Hardness_ev 3.5845

PM7_Global_Softness_ev 0.2789789370902497

PM7_Chemical_Potential_ev -4.3925

PM7_Electronigativity_ev 4.3925

PM7_Back_Donation_Energy_ev -0.896125

PM7_Electrophilicity_ev 2.6913176523922444

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

SMILES c1cc2c3c(c[nH]c3c1)C=CN=C2

Canonical_SMILES n1ccc2c3c(c1)cccc3[nH]c2

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

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

AuxInfo 1/0/N:1,2,3,9,11,10,4,6,7,8,5,12,13/rA:21nCCCCCCCCCCCNNHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;s7;s6;d9;d10s11;s4s8;s1;s2;s3;s4;s9;s10;s11;s13;/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;1.25,-.433,0;3.0157,2.3185,0;1.9142,3.7495,0;-1.0671,2.5277,0;.6618,4.4478,0;2.8497,.7394,0;

Duplicates ChEBI48268_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48268_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48268_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48268_t0.sdf

Formula	C₁₁H₈N₂
MW	168.2
InChIKey	DXGYZOISMWKYNC-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.7161
PSA	28.68
MR	53.5997
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.14905
PM7_Total_Energy_ev	-1830.04698
PM7_Electronic_Energy_ev	-10415.86467
PM7_Dipole_Debye	4.55249
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.977
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	189.73
PM7_COSMO_Volue_cubic_ang	196.63
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	7.977
PM7_Energy_Gap_ev	7.169
PM7_Global_Hardness_ev	3.5845
PM7_Global_Softness_ev	0.2789789370902497
PM7_Chemical_Potential_ev	-4.3925
PM7_Electronigativity_ev	4.3925
PM7_Back_Donation_Energy_ev	-0.896125
PM7_Electrophilicity_ev	2.6913176523922444
OPENEYE_Name	3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),9,11-hexaene
SMILES	c1cc2c3c(c[nH]c3c1)C=CN=C2
Canonical_SMILES	n1ccc2c3c(c1)cccc3[nH]c2
InChI	1/C11H8N2/c1-2-8-6-12-5-4-9-7-13-10(3-1)11(8)9/h1-7,13H
InChI_3D	1S/C11H8N2/c1-2-8-6-12-5-4-9-7-13-10(3-1)11(8)9/h1-7,13H
AuxInfo	1/0/N:1,2,3,9,11,10,4,6,7,8,5,12,13/rA:21nCCCCCCCCCCCNNHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;s7;s6;d9;d10s11;s4s8;s1;s2;s3;s4;s9;s10;s11;s13;/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;1.25,-.433,0;3.0157,2.3185,0;1.9142,3.7495,0;-1.0671,2.5277,0;.6618,4.4478,0;2.8497,.7394,0;
Duplicates	ChEBI48268_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48268_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48268_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48268_t0.sdf