CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179652 (95613)

Formula C₈H₁₃NO

MW 139.2

InChIKey TWTMHOPOBRKCKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

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 2.38

logP 2.4073

PSA 26.03

MR 40.697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.12022

PM7_Total_Energy_ev -1639.25406

PM7_Electronic_Energy_ev -8498.44149

PM7_Dipole_Debye 2.05236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev 0.187

PM7_COSMO_Area_square_ang 191.83

PM7_COSMO_Volue_cubic_ang 192.43

PM7_Electron_Affinity_ev -0.187

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 9.892

PM7_Global_Hardness_ev 4.946

PM7_Global_Softness_ev 0.2021835826930853

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.2365

PM7_Electrophilicity_ev 2.289535078851597

OPENEYE_Name 2-pentyloxazole

SMILES c1coc(n1)CCCCC

Canonical_SMILES CCCCCc1ncco1

InChI 1/C8H13NO/c1-2-3-4-5-8-9-6-7-10-8/h6-7H,2-5H2,1H3

InChI_3D 1S/C8H13NO/c1-2-3-4-5-8-9-6-7-10-8/h6-7H,2-5H2,1H3

AuxInfo 1/0/N:4,6,8,7,5,1,2,3,9,10/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;;s3;s4;s5;s6s7;s1d3;s2s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.4956,-2.5462,0;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;-.2944,-.4041,0;-.7821,1.1062,0;3.9713,-2.3923,0;3.0199,-2.7001,0;3.6495,-3.0219,0;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 ChEBI179652

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179652.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179652.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179652.sdf

Formula	C₈H₁₃NO
MW	139.2
InChIKey	TWTMHOPOBRKCKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
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	2.38
logP	2.4073
PSA	26.03
MR	40.697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.12022
PM7_Total_Energy_ev	-1639.25406
PM7_Electronic_Energy_ev	-8498.44149
PM7_Dipole_Debye	2.05236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	0.187
PM7_COSMO_Area_square_ang	191.83
PM7_COSMO_Volue_cubic_ang	192.43
PM7_Electron_Affinity_ev	-0.187
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	9.892
PM7_Global_Hardness_ev	4.946
PM7_Global_Softness_ev	0.2021835826930853
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.2365
PM7_Electrophilicity_ev	2.289535078851597
OPENEYE_Name	2-pentyloxazole
SMILES	c1coc(n1)CCCCC
Canonical_SMILES	CCCCCc1ncco1
InChI	1/C8H13NO/c1-2-3-4-5-8-9-6-7-10-8/h6-7H,2-5H2,1H3
InChI_3D	1S/C8H13NO/c1-2-3-4-5-8-9-6-7-10-8/h6-7H,2-5H2,1H3
AuxInfo	1/0/N:4,6,8,7,5,1,2,3,9,10/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;;s3;s4;s5;s6s7;s1d3;s2s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.4956,-2.5462,0;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;-.2944,-.4041,0;-.7821,1.1062,0;3.9713,-2.3923,0;3.0199,-2.7001,0;3.6495,-3.0219,0;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	ChEBI179652
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179652.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179652.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179652.sdf