CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191911 (105629)

Formula C₁₁H₁₉NO

MW 181.28

InChIKey CJVUTPBIHCDRQD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 5

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 3.21

logP 3.2781

PSA 26.03

MR 55.436

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.33468

PM7_Total_Energy_ev -2089.49586

PM7_Electronic_Energy_ev -12996.98607

PM7_Dipole_Debye 2.15313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev 0.465

PM7_COSMO_Area_square_ang 245.88

PM7_COSMO_Volue_cubic_ang 255.2

PM7_Electron_Affinity_ev -0.465

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 9.479

PM7_Global_Hardness_ev 4.7395

PM7_Global_Softness_ev 0.2109927207511341

PM7_Chemical_Potential_ev -4.2745

PM7_Electronigativity_ev 4.2745

PM7_Back_Donation_Energy_ev -1.184875

PM7_Electrophilicity_ev 1.9275609505222069

OPENEYE_Name 5-ethyl-4-methyl-2-pentyl-oxazole

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

Canonical_SMILES CCCCCc1oc(c(n1)C)CC

InChI 1/C11H19NO/c1-4-6-7-8-11-12-9(3)10(5-2)13-11/h4-8H2,1-3H3

InChI_3D 1S/C11H19NO/c1-4-6-7-8-11-12-9(3)10(5-2)13-11/h4-8H2,1-3H3

AuxInfo 1/0/N:6,5,4,9,7,11,10,8,1,2,3,12,13/rA:32nCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2s5;s3;s6;s8;s9s10;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-2.2089,1.5692,0;3.4956,-2.5462,0;-1.2577,1.2606,0;2.2646,1.2597,0;3.1878,-1.5947,0;2.5723,.3082,0;2.8801,-.6433,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;3.9713,-2.3923,0;3.0199,-2.7001,0;3.6495,-3.0219,0;-1.412,.785,0;-1.1034,1.7361,0;2.7403,1.4135,0;2.1107,1.7354,0;2.7121,-1.7486,0;3.6636,-1.4409,0;3.0481,.4621,0;2.0966,.1543,0;2.4043,-.7972,0;3.3558,-.4894,0;

Duplicates ChEBI191911

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191911.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191911.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191911.sdf

Formula	C₁₁H₁₉NO
MW	181.28
InChIKey	CJVUTPBIHCDRQD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	5
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	3.21
logP	3.2781
PSA	26.03
MR	55.436
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.33468
PM7_Total_Energy_ev	-2089.49586
PM7_Electronic_Energy_ev	-12996.98607
PM7_Dipole_Debye	2.15313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	0.465
PM7_COSMO_Area_square_ang	245.88
PM7_COSMO_Volue_cubic_ang	255.2
PM7_Electron_Affinity_ev	-0.465
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	9.479
PM7_Global_Hardness_ev	4.7395
PM7_Global_Softness_ev	0.2109927207511341
PM7_Chemical_Potential_ev	-4.2745
PM7_Electronigativity_ev	4.2745
PM7_Back_Donation_Energy_ev	-1.184875
PM7_Electrophilicity_ev	1.9275609505222069
OPENEYE_Name	5-ethyl-4-methyl-2-pentyl-oxazole
SMILES	c1(c(oc(n1)CCCCC)CC)C
Canonical_SMILES	CCCCCc1oc(c(n1)C)CC
InChI	1/C11H19NO/c1-4-6-7-8-11-12-9(3)10(5-2)13-11/h4-8H2,1-3H3
InChI_3D	1S/C11H19NO/c1-4-6-7-8-11-12-9(3)10(5-2)13-11/h4-8H2,1-3H3
AuxInfo	1/0/N:6,5,4,9,7,11,10,8,1,2,3,12,13/rA:32nCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2s5;s3;s6;s8;s9s10;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-2.2089,1.5692,0;3.4956,-2.5462,0;-1.2577,1.2606,0;2.2646,1.2597,0;3.1878,-1.5947,0;2.5723,.3082,0;2.8801,-.6433,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;3.9713,-2.3923,0;3.0199,-2.7001,0;3.6495,-3.0219,0;-1.412,.785,0;-1.1034,1.7361,0;2.7403,1.4135,0;2.1107,1.7354,0;2.7121,-1.7486,0;3.6636,-1.4409,0;3.0481,.4621,0;2.0966,.1543,0;2.4043,-.7972,0;3.3558,-.4894,0;
Duplicates	ChEBI191911
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191911.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191911.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191911.sdf