CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190146 (104230)

Formula C₇H₁₁NO

MW 125.17

InChIKey NREHHAUYDCWOQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

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 1.56

logP 2.0172

PSA 26.03

MR 35.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.41202

PM7_Total_Energy_ev -1489.2329

PM7_Electronic_Energy_ev -7086.59249

PM7_Dipole_Debye 1.68211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.786

PM7_LUMO_Energy_ev 0.069

PM7_COSMO_Area_square_ang 175.15

PM7_COSMO_Volue_cubic_ang 169.93

PM7_Electron_Affinity_ev -0.069

PM7_Ionization_Energy_ev 9.786

PM7_Energy_Gap_ev 9.855

PM7_Global_Hardness_ev 4.9275

PM7_Global_Softness_ev 0.20294266869609334

PM7_Chemical_Potential_ev -4.8585

PM7_Electronigativity_ev 4.8585

PM7_Back_Donation_Energy_ev -1.231875

PM7_Electrophilicity_ev 2.395233105022831

OPENEYE_Name 4-butyloxazole

SMILES c1c(nco1)CCCC

Canonical_SMILES CCCCc1cocn1

InChI 1/C7H11NO/c1-2-3-4-7-5-9-6-8-7/h5-6H,2-4H2,1H3

InChI_3D 1S/C7H11NO/c1-2-3-4-7-5-9-6-8-7/h5-6H,2-4H2,1H3

AuxInfo 1/0/N:4,6,7,5,1,2,3,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:;d1;;s3;s4;s5s6;d2s3;s1s2;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:-.3065,.9519,0;1.3131,.9519,0;;-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;1.7888,1.1058,0;-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 ChEBI190146

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190146.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190146.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190146.sdf

Formula	C₇H₁₁NO
MW	125.17
InChIKey	NREHHAUYDCWOQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
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	1.56
logP	2.0172
PSA	26.03
MR	35.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.41202
PM7_Total_Energy_ev	-1489.2329
PM7_Electronic_Energy_ev	-7086.59249
PM7_Dipole_Debye	1.68211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.786
PM7_LUMO_Energy_ev	0.069
PM7_COSMO_Area_square_ang	175.15
PM7_COSMO_Volue_cubic_ang	169.93
PM7_Electron_Affinity_ev	-0.069
PM7_Ionization_Energy_ev	9.786
PM7_Energy_Gap_ev	9.855
PM7_Global_Hardness_ev	4.9275
PM7_Global_Softness_ev	0.20294266869609334
PM7_Chemical_Potential_ev	-4.8585
PM7_Electronigativity_ev	4.8585
PM7_Back_Donation_Energy_ev	-1.231875
PM7_Electrophilicity_ev	2.395233105022831
OPENEYE_Name	4-butyloxazole
SMILES	c1c(nco1)CCCC
Canonical_SMILES	CCCCc1cocn1
InChI	1/C7H11NO/c1-2-3-4-7-5-9-6-8-7/h5-6H,2-4H2,1H3
InChI_3D	1S/C7H11NO/c1-2-3-4-7-5-9-6-8-7/h5-6H,2-4H2,1H3
AuxInfo	1/0/N:4,6,7,5,1,2,3,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:;d1;;s3;s4;s5s6;d2s3;s1s2;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:-.3065,.9519,0;1.3131,.9519,0;;-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;1.7888,1.1058,0;-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	ChEBI190146
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190146.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190146.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190146.sdf