CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179649 (95610)

Formula C₈H₁₃NO

MW 139.2

InChIKey WLQJVRMHBOMLBM-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 3

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 2.12

logP 2.3256

PSA 26.03

MR 40.856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.15455

PM7_Total_Energy_ev -1639.4383

PM7_Electronic_Energy_ev -8376.03325

PM7_Dipole_Debye 1.39708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.45

PM7_LUMO_Energy_ev 0.274

PM7_COSMO_Area_square_ang 194.97

PM7_COSMO_Volue_cubic_ang 190.13

PM7_Electron_Affinity_ev -0.274

PM7_Ionization_Energy_ev 9.45

PM7_Energy_Gap_ev 9.724

PM7_Global_Hardness_ev 4.862

PM7_Global_Softness_ev 0.20567667626491157

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -1.2155

PM7_Electrophilicity_ev 2.164720691073632

OPENEYE_Name 4-butyl-2-methyl-oxazole

SMILES c1c(nc(o1)C)CCCC

Canonical_SMILES CCCCc1coc(n1)C

InChI 1/C8H13NO/c1-3-4-5-8-6-10-7(2)9-8/h6H,3-5H2,1-2H3

InChI_3D 1S/C8H13NO/c1-3-4-5-8-6-10-7(2)9-8/h6H,3-5H2,1-2H3

AuxInfo 1/0/N:5,4,7,8,6,1,3,2,9,10/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;s3;;s2;s5;s6s7;s2d3;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-2.3554,-3.2329,0;-.5889,-.8082,0;-1.7666,-2.4247,0;-1.1777,-1.6165,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-1.9513,-3.5274,0;-2.7596,-2.9385,0;-2.6499,-3.6371,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-.7736,-1.9109,0;-1.5818,-1.322,0;

Duplicates ChEBI179649

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179649.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179649.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179649.sdf

Formula	C₈H₁₃NO
MW	139.2
InChIKey	WLQJVRMHBOMLBM-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	3
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	2.12
logP	2.3256
PSA	26.03
MR	40.856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.15455
PM7_Total_Energy_ev	-1639.4383
PM7_Electronic_Energy_ev	-8376.03325
PM7_Dipole_Debye	1.39708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.45
PM7_LUMO_Energy_ev	0.274
PM7_COSMO_Area_square_ang	194.97
PM7_COSMO_Volue_cubic_ang	190.13
PM7_Electron_Affinity_ev	-0.274
PM7_Ionization_Energy_ev	9.45
PM7_Energy_Gap_ev	9.724
PM7_Global_Hardness_ev	4.862
PM7_Global_Softness_ev	0.20567667626491157
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-1.2155
PM7_Electrophilicity_ev	2.164720691073632
OPENEYE_Name	4-butyl-2-methyl-oxazole
SMILES	c1c(nc(o1)C)CCCC
Canonical_SMILES	CCCCc1coc(n1)C
InChI	1/C8H13NO/c1-3-4-5-8-6-10-7(2)9-8/h6H,3-5H2,1-2H3
InChI_3D	1S/C8H13NO/c1-3-4-5-8-6-10-7(2)9-8/h6H,3-5H2,1-2H3
AuxInfo	1/0/N:5,4,7,8,6,1,3,2,9,10/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;s3;;s2;s5;s6s7;s2d3;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-2.3554,-3.2329,0;-.5889,-.8082,0;-1.7666,-2.4247,0;-1.1777,-1.6165,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-1.9513,-3.5274,0;-2.7596,-2.9385,0;-2.6499,-3.6371,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-.7736,-1.9109,0;-1.5818,-1.322,0;
Duplicates	ChEBI179649
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179649.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179649.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179649.sdf