CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193690 (107001)

Formula C₉H₁₅NO

MW 153.22

InChIKey SNRVAFQIIFPYDR-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 2

Unbranched_Chain 1

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 2.12

logP 2.4899

PSA 26.03

MR 45.822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.43022

PM7_Total_Energy_ev -1789.64427

PM7_Electronic_Energy_ev -10066.53554

PM7_Dipole_Debye 2.10317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev 0.464

PM7_COSMO_Area_square_ang 208.08

PM7_COSMO_Volue_cubic_ang 213.24

PM7_Electron_Affinity_ev -0.464

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 9.469

PM7_Global_Hardness_ev 4.7345

PM7_Global_Softness_ev 0.21121554546414617

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -1.183625

PM7_Electrophilicity_ev 1.9259869310381244

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

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

Canonical_SMILES CC(Cc1oc(c(n1)C)C)C

InChI 1/C9H15NO/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3

InChI_3D 1S/C9H15NO/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3

AuxInfo 1/0/N:6,7,4,5,8,9,1,2,3,10,11/E:(1,2)/rA:26nCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s3;s6s7s8;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;3.5238,.6159,0;2.9083,2.5189,0;2.2646,1.2597,0;3.216,1.5674,0;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;3.0481,.4621,0;3.9995,.7698,0;3.6777,.1402,0;3.384,2.6728,0;2.4325,2.365,0;2.7544,2.9946,0;2.4184,.7839,0;2.1107,1.7354,0;3.6918,1.7213,0;

Duplicates ChEBI193690

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193690.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193690.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193690.sdf

Formula	C₉H₁₅NO
MW	153.22
InChIKey	SNRVAFQIIFPYDR-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	2
Unbranched_Chain	1
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	2.12
logP	2.4899
PSA	26.03
MR	45.822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.43022
PM7_Total_Energy_ev	-1789.64427
PM7_Electronic_Energy_ev	-10066.53554
PM7_Dipole_Debye	2.10317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	0.464
PM7_COSMO_Area_square_ang	208.08
PM7_COSMO_Volue_cubic_ang	213.24
PM7_Electron_Affinity_ev	-0.464
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	9.469
PM7_Global_Hardness_ev	4.7345
PM7_Global_Softness_ev	0.21121554546414617
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-1.183625
PM7_Electrophilicity_ev	1.9259869310381244
OPENEYE_Name	2-isobutyl-4,5-dimethyl-oxazole
SMILES	c1(c(oc(n1)CC(C)C)C)C
Canonical_SMILES	CC(Cc1oc(c(n1)C)C)C
InChI	1/C9H15NO/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3
InChI_3D	1S/C9H15NO/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3
AuxInfo	1/0/N:6,7,4,5,8,9,1,2,3,10,11/E:(1,2)/rA:26nCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s3;s6s7s8;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;3.5238,.6159,0;2.9083,2.5189,0;2.2646,1.2597,0;3.216,1.5674,0;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;3.0481,.4621,0;3.9995,.7698,0;3.6777,.1402,0;3.384,2.6728,0;2.4325,2.365,0;2.7544,2.9946,0;2.4184,.7839,0;2.1107,1.7354,0;3.6918,1.7213,0;
Duplicates	ChEBI193690
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193690.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193690.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193690.sdf