CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179650 (95611)

Formula C₈H₁₃NO

MW 139.2

InChIKey OHMVVHYBMWXHSY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

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 1.79

logP 2.4148

PSA 26.03

MR 41.015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.00736

PM7_Total_Energy_ev -1639.67171

PM7_Electronic_Energy_ev -8704.88785

PM7_Dipole_Debye 1.85638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev 0.471

PM7_COSMO_Area_square_ang 191.04

PM7_COSMO_Volue_cubic_ang 188.86

PM7_Electron_Affinity_ev -0.471

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 9.476

PM7_Global_Hardness_ev 4.738

PM7_Global_Softness_ev 0.21105951878429718

PM7_Chemical_Potential_ev -4.267

PM7_Electronigativity_ev 4.267

PM7_Back_Donation_Energy_ev -1.1845

PM7_Electrophilicity_ev 1.9214108273533137

OPENEYE_Name 2-isopropyl-4,5-dimethyl-oxazole

SMILES c1(c(oc(n1)C(C)C)C)C

Canonical_SMILES CC(c1oc(c(n1)C)C)C

InChI 1/C8H13NO/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3

InChI_3D 1S/C8H13NO/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3

AuxInfo 1/0/N:6,7,4,5,8,1,2,3,9,10/E:(1,2)/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s3s6s7;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;1.9568,2.2111,0;2.5723,.3082,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;1.4811,2.0572,0;2.4325,2.365,0;1.8029,2.6869,0;3.0481,.4621,0;2.0966,.1543,0;2.7262,-.1675,0;2.7403,1.4135,0;

Duplicates ChEBI179650

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179650.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179650.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179650.sdf

Formula	C₈H₁₃NO
MW	139.2
InChIKey	OHMVVHYBMWXHSY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
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	1.79
logP	2.4148
PSA	26.03
MR	41.015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.00736
PM7_Total_Energy_ev	-1639.67171
PM7_Electronic_Energy_ev	-8704.88785
PM7_Dipole_Debye	1.85638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	0.471
PM7_COSMO_Area_square_ang	191.04
PM7_COSMO_Volue_cubic_ang	188.86
PM7_Electron_Affinity_ev	-0.471
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	9.476
PM7_Global_Hardness_ev	4.738
PM7_Global_Softness_ev	0.21105951878429718
PM7_Chemical_Potential_ev	-4.267
PM7_Electronigativity_ev	4.267
PM7_Back_Donation_Energy_ev	-1.1845
PM7_Electrophilicity_ev	1.9214108273533137
OPENEYE_Name	2-isopropyl-4,5-dimethyl-oxazole
SMILES	c1(c(oc(n1)C(C)C)C)C
Canonical_SMILES	CC(c1oc(c(n1)C)C)C
InChI	1/C8H13NO/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3
InChI_3D	1S/C8H13NO/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3
AuxInfo	1/0/N:6,7,4,5,8,1,2,3,9,10/E:(1,2)/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s3s6s7;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;1.9568,2.2111,0;2.5723,.3082,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;1.4811,2.0572,0;2.4325,2.365,0;1.8029,2.6869,0;3.0481,.4621,0;2.0966,.1543,0;2.7262,-.1675,0;2.7403,1.4135,0;
Duplicates	ChEBI179650
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179650.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179650.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179650.sdf