CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179651 (95612)

Formula C₈H₁₃NO

MW 139.2

InChIKey DIGAWDVOQLWBOS-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 2

Unbranched_Chain 2

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 1.73

logP 2.1078

PSA 26.03

MR 41.015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.56038

PM7_Total_Energy_ev -1639.64241

PM7_Electronic_Energy_ev -8714.40624

PM7_Dipole_Debye 2.15754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev 0.439

PM7_COSMO_Area_square_ang 189.88

PM7_COSMO_Volue_cubic_ang 188.59

PM7_Electron_Affinity_ev -0.439

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 9.506

PM7_Global_Hardness_ev 4.753

PM7_Global_Softness_ev 0.2103934357248054

PM7_Chemical_Potential_ev -4.314

PM7_Electronigativity_ev 4.314

PM7_Back_Donation_Energy_ev -1.18825

PM7_Electrophilicity_ev 1.95777361666316

OPENEYE_Name 4,5-diethyl-2-methyl-oxazole

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

Canonical_SMILES CCc1oc(nc1CC)C

InChI 1/C8H13NO/c1-4-7-8(5-2)10-6(3)9-7/h4-5H2,1-3H3

InChI_3D 1S/C8H13NO/c1-4-7-8(5-2)10-6(3)9-7/h4-5H2,1-3H3

AuxInfo 1/0/N:5,6,4,7,8,3,1,2,9,10/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;s3;;;s1s5;s2s6;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;-.5889,-.8082,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.4721,-2.0206,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.785,0;-1.1034,1.7361,0;

Duplicates ChEBI179651

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179651.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179651.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179651.sdf

Formula	C₈H₁₃NO
MW	139.2
InChIKey	DIGAWDVOQLWBOS-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	2
Unbranched_Chain	2
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	1.73
logP	2.1078
PSA	26.03
MR	41.015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.56038
PM7_Total_Energy_ev	-1639.64241
PM7_Electronic_Energy_ev	-8714.40624
PM7_Dipole_Debye	2.15754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	0.439
PM7_COSMO_Area_square_ang	189.88
PM7_COSMO_Volue_cubic_ang	188.59
PM7_Electron_Affinity_ev	-0.439
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	9.506
PM7_Global_Hardness_ev	4.753
PM7_Global_Softness_ev	0.2103934357248054
PM7_Chemical_Potential_ev	-4.314
PM7_Electronigativity_ev	4.314
PM7_Back_Donation_Energy_ev	-1.18825
PM7_Electrophilicity_ev	1.95777361666316
OPENEYE_Name	4,5-diethyl-2-methyl-oxazole
SMILES	c1(c(oc(n1)C)CC)CC
Canonical_SMILES	CCc1oc(nc1CC)C
InChI	1/C8H13NO/c1-4-7-8(5-2)10-6(3)9-7/h4-5H2,1-3H3
InChI_3D	1S/C8H13NO/c1-4-7-8(5-2)10-6(3)9-7/h4-5H2,1-3H3
AuxInfo	1/0/N:5,6,4,7,8,3,1,2,9,10/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;s3;;;s1s5;s2s6;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;-.5889,-.8082,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.4721,-2.0206,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.785,0;-1.1034,1.7361,0;
Duplicates	ChEBI179651
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179651.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179651.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179651.sdf