CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194893 (108081)

Formula C₇H₆N₂O

MW 134.14

InChIKey PTXJEYIAUIOTSH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 1.5312

PSA 38.92

MR 36.77

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.68856

PM7_Total_Energy_ev -1605.16233

PM7_Electronic_Energy_ev -7527.18309

PM7_Dipole_Debye 3.73511

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev -1.75

PM7_COSMO_Area_square_ang 159.09

PM7_COSMO_Volue_cubic_ang 156.04

PM7_Electron_Affinity_ev 1.75

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -5.5655

PM7_Electronigativity_ev 5.5655

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 4.059073548683004

OPENEYE_Name 4-methyl-2,1,3-benzoxadiazole

SMILES c1cc(c2c(c1)non2)C

Canonical_SMILES Cc1cccc2c1non2

InChI 1/C7H6N2O/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3

InChI_3D 1S/C7H6N2O/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10/rA:16nCCCCCCCNNOHHHHHH/rB:s1;d1;d2;s3;s4s5;s4;d5;d6;s8s9;s1;s2;s3;s7;s7;s7;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;.8674,-2.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;

Duplicates ChEBI194893

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194893.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194893.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194893.sdf

Formula	C₇H₆N₂O
MW	134.14
InChIKey	PTXJEYIAUIOTSH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	1.5312
PSA	38.92
MR	36.77
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.68856
PM7_Total_Energy_ev	-1605.16233
PM7_Electronic_Energy_ev	-7527.18309
PM7_Dipole_Debye	3.73511
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	-1.75
PM7_COSMO_Area_square_ang	159.09
PM7_COSMO_Volue_cubic_ang	156.04
PM7_Electron_Affinity_ev	1.75
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-5.5655
PM7_Electronigativity_ev	5.5655
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	4.059073548683004
OPENEYE_Name	4-methyl-2,1,3-benzoxadiazole
SMILES	c1cc(c2c(c1)non2)C
Canonical_SMILES	Cc1cccc2c1non2
InChI	1/C7H6N2O/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3
InChI_3D	1S/C7H6N2O/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10/rA:16nCCCCCCCNNOHHHHHH/rB:s1;d1;d2;s3;s4s5;s4;d5;d6;s8s9;s1;s2;s3;s7;s7;s7;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;.8674,-2.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;
Duplicates	ChEBI194893
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194893.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194893.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194893.sdf