CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177638 (93903)

Formula C₇H₁₁NO

MW 125.17

InChIKey LCYOFVYHDBWYSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

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 1.37

logP 1.8538

PSA 26.03

MR 36.208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.58665

PM7_Total_Energy_ev -1489.70395

PM7_Electronic_Energy_ev -7318.57163

PM7_Dipole_Debye 2.14844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev 0.436

PM7_COSMO_Area_square_ang 173.86

PM7_COSMO_Volue_cubic_ang 166.01

PM7_Electron_Affinity_ev -0.436

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 9.479

PM7_Global_Hardness_ev 4.7395

PM7_Global_Softness_ev 0.2109927207511341

PM7_Chemical_Potential_ev -4.3035

PM7_Electronigativity_ev 4.3035

PM7_Back_Donation_Energy_ev -1.184875

PM7_Electrophilicity_ev 1.9538044361219538

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

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

Canonical_SMILES CCc1oc(c(n1)C)C

InChI 1/C7H11NO/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3

InChI_3D 1S/C7H11NO/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3

AuxInfo 1/0/N:6,4,5,7,1,2,3,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;;s1;s2;;s3s6;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;3.216,1.5674,0;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;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;2.1107,1.7354,0;2.4184,.7839,0;

Duplicates ChEBI177638

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177638.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177638.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177638.sdf

Formula	C₇H₁₁NO
MW	125.17
InChIKey	LCYOFVYHDBWYSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
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	1.37
logP	1.8538
PSA	26.03
MR	36.208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.58665
PM7_Total_Energy_ev	-1489.70395
PM7_Electronic_Energy_ev	-7318.57163
PM7_Dipole_Debye	2.14844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	0.436
PM7_COSMO_Area_square_ang	173.86
PM7_COSMO_Volue_cubic_ang	166.01
PM7_Electron_Affinity_ev	-0.436
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	9.479
PM7_Global_Hardness_ev	4.7395
PM7_Global_Softness_ev	0.2109927207511341
PM7_Chemical_Potential_ev	-4.3035
PM7_Electronigativity_ev	4.3035
PM7_Back_Donation_Energy_ev	-1.184875
PM7_Electrophilicity_ev	1.9538044361219538
OPENEYE_Name	2-ethyl-4,5-dimethyl-oxazole
SMILES	c1(c(oc(n1)CC)C)C
Canonical_SMILES	CCc1oc(c(n1)C)C
InChI	1/C7H11NO/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3
InChI_3D	1S/C7H11NO/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3
AuxInfo	1/0/N:6,4,5,7,1,2,3,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;;s1;s2;;s3s6;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;3.216,1.5674,0;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;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;2.1107,1.7354,0;2.4184,.7839,0;
Duplicates	ChEBI177638
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177638.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177638.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177638.sdf