CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193625 (106937)

Formula C₇H₁₁NO

MW 125.17

InChIKey DDDRMAQEYHTVNK-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 -27.83249

PM7_Total_Energy_ev -1489.54963

PM7_Electronic_Energy_ev -7203.21275

PM7_Dipole_Debye 2.73629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev 0.303

PM7_COSMO_Area_square_ang 175.45

PM7_COSMO_Volue_cubic_ang 166.71

PM7_Electron_Affinity_ev -0.303

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 9.654

PM7_Global_Hardness_ev 4.827

PM7_Global_Softness_ev 0.20716801325875284

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -1.20675

PM7_Electrophilicity_ev 2.1200099440646363

OPENEYE_Name 2-methyl-5-propyl-oxazole

SMILES c1c(oc(n1)C)CCC

Canonical_SMILES CCCc1cnc(o1)C

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

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

AuxInfo 1/0/N:5,4,7,6,1,3,2,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;;s3;;s2;s5s6;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;

Duplicates ChEBI193625

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193625.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193625.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193625.sdf

Formula	C₇H₁₁NO
MW	125.17
InChIKey	DDDRMAQEYHTVNK-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	-27.83249
PM7_Total_Energy_ev	-1489.54963
PM7_Electronic_Energy_ev	-7203.21275
PM7_Dipole_Debye	2.73629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	0.303
PM7_COSMO_Area_square_ang	175.45
PM7_COSMO_Volue_cubic_ang	166.71
PM7_Electron_Affinity_ev	-0.303
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	9.654
PM7_Global_Hardness_ev	4.827
PM7_Global_Softness_ev	0.20716801325875284
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-1.20675
PM7_Electrophilicity_ev	2.1200099440646363
OPENEYE_Name	2-methyl-5-propyl-oxazole
SMILES	c1c(oc(n1)C)CCC
Canonical_SMILES	CCCc1cnc(o1)C
InChI	1/C7H11NO/c1-3-4-7-5-8-6(2)9-7/h5H,3-4H2,1-2H3
InChI_3D	1S/C7H11NO/c1-3-4-7-5-8-6(2)9-7/h5H,3-4H2,1-2H3
AuxInfo	1/0/N:5,4,7,6,1,3,2,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;;s3;;s2;s5s6;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;
Duplicates	ChEBI193625
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193625.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193625.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193625.sdf