CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193626 (106938)

Formula C₇H₁₁NO

MW 125.17

InChIKey NZRDFBNIWMSPHP-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 2

Unbranched_Chain 3

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 1.63

logP 1.9355

PSA 26.03

MR 36.049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.80194

PM7_Total_Energy_ev -1489.54845

PM7_Electronic_Energy_ev -7208.79651

PM7_Dipole_Debye 2.65479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev 0.318

PM7_COSMO_Area_square_ang 175.62

PM7_COSMO_Volue_cubic_ang 167.06

PM7_Electron_Affinity_ev -0.318

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 9.657

PM7_Global_Hardness_ev 4.8285

PM7_Global_Softness_ev 0.20710365537951744

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -1.207125

PM7_Electrophilicity_ev 2.106721575023299

OPENEYE_Name 5-methyl-2-propyl-oxazole

SMILES c1c(oc(n1)CCC)C

Canonical_SMILES CCCc1ncc(o1)C

InChI 1/C7H11NO/c1-3-4-7-8-5-6(2)9-7/h5H,3-4H2,1-2H3

InChI_3D 1S/C7H11NO/c1-3-4-7-8-5-6(2)9-7/h5H,3-4H2,1-2H3

AuxInfo 1/0/N:5,4,7,6,1,2,3,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;;s2;;s3;s5s6;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;2.8801,-.6433,0;2.2646,1.2597,0;2.5723,.3082,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;3.3558,-.4894,0;2.4043,-.7972,0;3.034,-1.119,0;2.7403,1.4135,0;2.1107,1.7354,0;2.0966,.1543,0;3.0481,.4621,0;

Duplicates ChEBI193626

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193626.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193626.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193626.sdf

Formula	C₇H₁₁NO
MW	125.17
InChIKey	NZRDFBNIWMSPHP-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	2
Unbranched_Chain	3
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	1.63
logP	1.9355
PSA	26.03
MR	36.049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.80194
PM7_Total_Energy_ev	-1489.54845
PM7_Electronic_Energy_ev	-7208.79651
PM7_Dipole_Debye	2.65479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	0.318
PM7_COSMO_Area_square_ang	175.62
PM7_COSMO_Volue_cubic_ang	167.06
PM7_Electron_Affinity_ev	-0.318
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	9.657
PM7_Global_Hardness_ev	4.8285
PM7_Global_Softness_ev	0.20710365537951744
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-1.207125
PM7_Electrophilicity_ev	2.106721575023299
OPENEYE_Name	5-methyl-2-propyl-oxazole
SMILES	c1c(oc(n1)CCC)C
Canonical_SMILES	CCCc1ncc(o1)C
InChI	1/C7H11NO/c1-3-4-7-8-5-6(2)9-7/h5H,3-4H2,1-2H3
InChI_3D	1S/C7H11NO/c1-3-4-7-8-5-6(2)9-7/h5H,3-4H2,1-2H3
AuxInfo	1/0/N:5,4,7,6,1,2,3,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;;s2;;s3;s5s6;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;2.8801,-.6433,0;2.2646,1.2597,0;2.5723,.3082,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;3.3558,-.4894,0;2.4043,-.7972,0;3.034,-1.119,0;2.7403,1.4135,0;2.1107,1.7354,0;2.0966,.1543,0;3.0481,.4621,0;
Duplicates	ChEBI193626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193626.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193626.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193626.sdf