CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192339 (105978)

Formula C₁₂H₂₁NO

MW 195.3

InChIKey WRHMTMNWZFCCEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

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 3.7

logP 3.6682

PSA 26.03

MR 60.243

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.49925

PM7_Total_Energy_ev -2239.43422

PM7_Electronic_Energy_ev -14764.96509

PM7_Dipole_Debye 2.21709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev 0.493

PM7_COSMO_Area_square_ang 258.15

PM7_COSMO_Volue_cubic_ang 278.97

PM7_Electron_Affinity_ev -0.493

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 9.467

PM7_Global_Hardness_ev 4.7335

PM7_Global_Softness_ev 0.21126016689553184

PM7_Chemical_Potential_ev -4.2405

PM7_Electronigativity_ev 4.2405

PM7_Back_Donation_Energy_ev -1.183375

PM7_Electrophilicity_ev 1.899423286151896

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

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

Canonical_SMILES CCCCCc1nc(c(o1)CCC)C

InChI 1/C12H21NO/c1-4-6-7-9-12-13-10(3)11(14-12)8-5-2/h4-9H2,1-3H3

InChI_3D 1S/C12H21NO/c1-4-6-7-9-12-13-10(3)11(14-12)8-5-2/h4-9H2,1-3H3

AuxInfo 1/0/N:6,5,4,10,9,12,11,7,8,1,2,3,13,14/rA:35nCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;s3;s5s7;s6;s8;s10s11;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-3.16,1.8779,0;3.4956,-2.5462,0;-1.2577,1.2606,0;2.2646,1.2597,0;-2.2089,1.5692,0;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;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;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;-2.0545,2.0448,0;-2.3632,1.0936,0;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 ChEBI192339

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192339.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192339.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192339.sdf

Formula	C₁₂H₂₁NO
MW	195.3
InChIKey	WRHMTMNWZFCCEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
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	3.7
logP	3.6682
PSA	26.03
MR	60.243
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.49925
PM7_Total_Energy_ev	-2239.43422
PM7_Electronic_Energy_ev	-14764.96509
PM7_Dipole_Debye	2.21709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	0.493
PM7_COSMO_Area_square_ang	258.15
PM7_COSMO_Volue_cubic_ang	278.97
PM7_Electron_Affinity_ev	-0.493
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	9.467
PM7_Global_Hardness_ev	4.7335
PM7_Global_Softness_ev	0.21126016689553184
PM7_Chemical_Potential_ev	-4.2405
PM7_Electronigativity_ev	4.2405
PM7_Back_Donation_Energy_ev	-1.183375
PM7_Electrophilicity_ev	1.899423286151896
OPENEYE_Name	4-methyl-2-pentyl-5-propyl-oxazole
SMILES	c1(c(oc(n1)CCCCC)CCC)C
Canonical_SMILES	CCCCCc1nc(c(o1)CCC)C
InChI	1/C12H21NO/c1-4-6-7-9-12-13-10(3)11(14-12)8-5-2/h4-9H2,1-3H3
InChI_3D	1S/C12H21NO/c1-4-6-7-9-12-13-10(3)11(14-12)8-5-2/h4-9H2,1-3H3
AuxInfo	1/0/N:6,5,4,10,9,12,11,7,8,1,2,3,13,14/rA:35nCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;s3;s5s7;s6;s8;s10s11;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-3.16,1.8779,0;3.4956,-2.5462,0;-1.2577,1.2606,0;2.2646,1.2597,0;-2.2089,1.5692,0;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;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;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;-2.0545,2.0448,0;-2.3632,1.0936,0;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	ChEBI192339
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192339.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192339.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192339.sdf