CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194866 (108053)

Formula C₁₀H₉NO

MW 159.19

InChIKey VKPVBCSBGBAMCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.65

PSA 26.03

MR 46.905

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.14059

PM7_Total_Energy_ev -1830.24348

PM7_Electronic_Energy_ev -9547.54682

PM7_Dipole_Debye 3.51088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 195.54

PM7_COSMO_Volue_cubic_ang 196.6

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 2.823716399617362

OPENEYE_Name 5-(p-tolyl)oxazole

SMILES c1cc(ccc1c2cnco2)C

Canonical_SMILES Cc1ccc(cc1)c1ocnc1

InChI 1/C10H9NO/c1-8-2-4-9(5-3-8)10-6-11-7-12-10/h2-7H,1H3

InChI_3D 1S/C10H9NO/c1-8-2-4-9(5-3-8)10-6-11-7-12-10/h2-7H,1H3

AuxInfo 1/0/N:10,3,4,1,2,5,6,8,7,9,11,12/E:(2,3)(4,5)/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s7;s8;s5d6;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;/rC:-1.9986,.589,0;-1.4631,2.2392,0;-2.9548,.8992,0;-2.4193,2.5495,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.1699,1.8811,0;-.3065,.9519,0;-4.1211,2.1897,0;1.0014,0,0;.5007,1.5426,0;-1.8938,.1001,0;-1.0912,2.5734,0;-3.3252,.5634,0;-2.522,3.0388,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.2754,1.7141,0;-3.9668,2.6653,0;-4.5967,2.344,0;

Duplicates ChEBI194866

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194866.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194866.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194866.sdf

Formula	C₁₀H₉NO
MW	159.19
InChIKey	VKPVBCSBGBAMCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.65
PSA	26.03
MR	46.905
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.14059
PM7_Total_Energy_ev	-1830.24348
PM7_Electronic_Energy_ev	-9547.54682
PM7_Dipole_Debye	3.51088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	195.54
PM7_COSMO_Volue_cubic_ang	196.6
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	2.823716399617362
OPENEYE_Name	5-(p-tolyl)oxazole
SMILES	c1cc(ccc1c2cnco2)C
Canonical_SMILES	Cc1ccc(cc1)c1ocnc1
InChI	1/C10H9NO/c1-8-2-4-9(5-3-8)10-6-11-7-12-10/h2-7H,1H3
InChI_3D	1S/C10H9NO/c1-8-2-4-9(5-3-8)10-6-11-7-12-10/h2-7H,1H3
AuxInfo	1/0/N:10,3,4,1,2,5,6,8,7,9,11,12/E:(2,3)(4,5)/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s7;s8;s5d6;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;/rC:-1.9986,.589,0;-1.4631,2.2392,0;-2.9548,.8992,0;-2.4193,2.5495,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.1699,1.8811,0;-.3065,.9519,0;-4.1211,2.1897,0;1.0014,0,0;.5007,1.5426,0;-1.8938,.1001,0;-1.0912,2.5734,0;-3.3252,.5634,0;-2.522,3.0388,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.2754,1.7141,0;-3.9668,2.6653,0;-4.5967,2.344,0;
Duplicates	ChEBI194866
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194866.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194866.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194866.sdf