CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36674 (11938)

Formula C₁₂H₈N₂

MW 180.21

InChIKey PCNDJXKNXGMECE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 24

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 3.45

logP 2.783

PSA 25.78

MR 57.044

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.35254

PM7_Total_Energy_ev -1952.66079

PM7_Electronic_Energy_ev -11287.09788

PM7_Dipole_Debye 0.00065

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -1.962

PM7_COSMO_Area_square_ang 204.72

PM7_COSMO_Volue_cubic_ang 210.21

PM7_Electron_Affinity_ev 1.962

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 6.997

PM7_Global_Hardness_ev 3.4985

PM7_Global_Softness_ev 0.28583678719451194

PM7_Chemical_Potential_ev -5.4605

PM7_Electronigativity_ev 5.4605

PM7_Back_Donation_Energy_ev -0.874625

PM7_Electrophilicity_ev 4.261406352722595

OPENEYE_Name phenazine

SMILES c1ccc2c(c1)nc3ccccc3n2

Canonical_SMILES c1ccc2c(c1)nc1c(n2)cccc1

InChI 1/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H

InChI_3D 1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/rA:22nCCCCCCCCCCCCNNHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;d5;d6s9;s7;s8s11;s9d11;s10d12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6012,1.5123,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;

Duplicates ChEBI36674

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36674.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36674.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36674.sdf

Formula	C₁₂H₈N₂
MW	180.21
InChIKey	PCNDJXKNXGMECE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	24
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	3.45
logP	2.783
PSA	25.78
MR	57.044
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.35254
PM7_Total_Energy_ev	-1952.66079
PM7_Electronic_Energy_ev	-11287.09788
PM7_Dipole_Debye	0.00065
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-1.962
PM7_COSMO_Area_square_ang	204.72
PM7_COSMO_Volue_cubic_ang	210.21
PM7_Electron_Affinity_ev	1.962
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	6.997
PM7_Global_Hardness_ev	3.4985
PM7_Global_Softness_ev	0.28583678719451194
PM7_Chemical_Potential_ev	-5.4605
PM7_Electronigativity_ev	5.4605
PM7_Back_Donation_Energy_ev	-0.874625
PM7_Electrophilicity_ev	4.261406352722595
OPENEYE_Name	phenazine
SMILES	c1ccc2c(c1)nc3ccccc3n2
Canonical_SMILES	c1ccc2c(c1)nc1c(n2)cccc1
InChI	1/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
InChI_3D	1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/rA:22nCCCCCCCCCCCCNNHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;d5;d6s9;s7;s8s11;s9d11;s10d12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6012,1.5123,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;
Duplicates	ChEBI36674
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36674.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36674.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36674.sdf