CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195077 (108272)

Formula C₉H₇NO

MW 145.16

InChIKey YPYPBEGIASEWKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 0

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 1.78

logP 2.3416

PSA 26.03

MR 41.939

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.89957

PM7_Total_Energy_ev -1680.08457

PM7_Electronic_Energy_ev -8245.32894

PM7_Dipole_Debye 2.77942

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 176.46

PM7_COSMO_Volue_cubic_ang 174.61

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.9649829626123996

OPENEYE_Name 5-phenyloxazole

SMILES c1ccc(cc1)c2cnco2

Canonical_SMILES c1ccc(cc1)c1cnco1

InChI 1/C9H7NO/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H

InChI_3D 1S/C9H7NO/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)/rA:18nCCCCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s8;s6d7;s7s9;s1;s2;s3;s4;s5;s6;s7;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;-.2944,-.4041,0;1.7888,1.1058,0;

Duplicates ChEBI195077

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195077.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195077.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195077.sdf

Formula	C₉H₇NO
MW	145.16
InChIKey	YPYPBEGIASEWKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	0
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	1.78
logP	2.3416
PSA	26.03
MR	41.939
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.89957
PM7_Total_Energy_ev	-1680.08457
PM7_Electronic_Energy_ev	-8245.32894
PM7_Dipole_Debye	2.77942
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	176.46
PM7_COSMO_Volue_cubic_ang	174.61
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.9649829626123996
OPENEYE_Name	5-phenyloxazole
SMILES	c1ccc(cc1)c2cnco2
Canonical_SMILES	c1ccc(cc1)c1cnco1
InChI	1/C9H7NO/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H
InChI_3D	1S/C9H7NO/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)/rA:18nCCCCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s8;s6d7;s7s9;s1;s2;s3;s4;s5;s6;s7;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;-.2944,-.4041,0;1.7888,1.1058,0;
Duplicates	ChEBI195077
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195077.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195077.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195077.sdf