CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190166 (104250)

Formula C₉H₁₅NO

MW 153.22

InChIKey KXXJEDOBYWNPME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 4

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 2.48

logP 2.5796

PSA 26.03

MR 45.663

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.36284

PM7_Total_Energy_ev -1789.44215

PM7_Electronic_Energy_ev -9768.68087

PM7_Dipole_Debye 2.70138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev 0.323

PM7_COSMO_Area_square_ang 215.31

PM7_COSMO_Volue_cubic_ang 210.99

PM7_Electron_Affinity_ev -0.323

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 9.655

PM7_Global_Hardness_ev 4.8275

PM7_Global_Softness_ev 0.20714655618850336

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -1.206875

PM7_Electrophilicity_ev 2.101555696530295

OPENEYE_Name 5-butyl-2-ethyl-oxazole

SMILES c1c(oc(n1)CC)CCCC

Canonical_SMILES CCCCc1cnc(o1)CC

InChI 1/C9H15NO/c1-3-5-6-8-7-10-9(4-2)11-8/h7H,3-6H2,1-2H3

InChI_3D 1S/C9H15NO/c1-3-5-6-8-7-10-9(4-2)11-8/h7H,3-6H2,1-2H3

AuxInfo 1/0/N:5,4,8,7,9,6,1,2,3,10,11/rA:26nCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;;;s2;s3s4;s5;s6s8;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.216,1.5674,0;-4.1112,2.1865,0;-1.2577,1.2606,0;2.2646,1.2597,0;-3.16,1.8779,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;2.1107,1.7354,0;2.4184,.7839,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-2.3632,1.0936,0;-2.0545,2.0448,0;

Duplicates ChEBI190166

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190166.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190166.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190166.sdf

Formula	C₉H₁₅NO
MW	153.22
InChIKey	KXXJEDOBYWNPME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	4
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	2.48
logP	2.5796
PSA	26.03
MR	45.663
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.36284
PM7_Total_Energy_ev	-1789.44215
PM7_Electronic_Energy_ev	-9768.68087
PM7_Dipole_Debye	2.70138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	0.323
PM7_COSMO_Area_square_ang	215.31
PM7_COSMO_Volue_cubic_ang	210.99
PM7_Electron_Affinity_ev	-0.323
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	9.655
PM7_Global_Hardness_ev	4.8275
PM7_Global_Softness_ev	0.20714655618850336
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-1.206875
PM7_Electrophilicity_ev	2.101555696530295
OPENEYE_Name	5-butyl-2-ethyl-oxazole
SMILES	c1c(oc(n1)CC)CCCC
Canonical_SMILES	CCCCc1cnc(o1)CC
InChI	1/C9H15NO/c1-3-5-6-8-7-10-9(4-2)11-8/h7H,3-6H2,1-2H3
InChI_3D	1S/C9H15NO/c1-3-5-6-8-7-10-9(4-2)11-8/h7H,3-6H2,1-2H3
AuxInfo	1/0/N:5,4,8,7,9,6,1,2,3,10,11/rA:26nCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;;;s2;s3s4;s5;s6s8;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.216,1.5674,0;-4.1112,2.1865,0;-1.2577,1.2606,0;2.2646,1.2597,0;-3.16,1.8779,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;2.1107,1.7354,0;2.4184,.7839,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-2.3632,1.0936,0;-2.0545,2.0448,0;
Duplicates	ChEBI190166
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190166.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190166.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190166.sdf