CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179645 (95605)

Formula C₈H₁₃NO

MW 139.2

InChIKey RZCKQDLMEGXPFA-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 2.06

logP 2.4073

PSA 26.03

MR 40.697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.9732

PM7_Total_Energy_ev -1639.24687

PM7_Electronic_Energy_ev -8469.56107

PM7_Dipole_Debye 2.98423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev 0.143

PM7_COSMO_Area_square_ang 191.96

PM7_COSMO_Volue_cubic_ang 192.8

PM7_Electron_Affinity_ev -0.143

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 9.806

PM7_Global_Hardness_ev 4.903

PM7_Global_Softness_ev 0.20395676116663267

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -1.22575

PM7_Electrophilicity_ev 2.310585355904548

OPENEYE_Name 5-pentyloxazole

SMILES c1c(ocn1)CCCCC

Canonical_SMILES CCCCCc1cnco1

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

InChI_3D 1S/C8H13NO/c1-2-3-4-5-8-6-9-7-10-8/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;s1d2;s2s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1.3131,.9519,0;-.3065,.9519,0;-5.0624,2.4952,0;-1.2577,1.2606,0;-4.1112,2.1865,0;-2.2089,1.5692,0;-3.16,1.8779,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.9081,2.9707,0;-5.2167,2.0196,0;-5.538,2.6495,0;-1.412,.785,0;-1.1034,1.7361,0;-3.9569,2.6621,0;-4.2655,1.7109,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.0057,2.3534,0;-3.3144,1.4023,0;

Duplicates ChEBI179645

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179645.sdf

Formula	C₈H₁₃NO
MW	139.2
InChIKey	RZCKQDLMEGXPFA-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	2.06
logP	2.4073
PSA	26.03
MR	40.697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.9732
PM7_Total_Energy_ev	-1639.24687
PM7_Electronic_Energy_ev	-8469.56107
PM7_Dipole_Debye	2.98423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	0.143
PM7_COSMO_Area_square_ang	191.96
PM7_COSMO_Volue_cubic_ang	192.8
PM7_Electron_Affinity_ev	-0.143
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	9.806
PM7_Global_Hardness_ev	4.903
PM7_Global_Softness_ev	0.20395676116663267
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-1.22575
PM7_Electrophilicity_ev	2.310585355904548
OPENEYE_Name	5-pentyloxazole
SMILES	c1c(ocn1)CCCCC
Canonical_SMILES	CCCCCc1cnco1
InChI	1/C8H13NO/c1-2-3-4-5-8-6-9-7-10-8/h6-7H,2-5H2,1H3
InChI_3D	1S/C8H13NO/c1-2-3-4-5-8-6-9-7-10-8/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;s1d2;s2s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1.3131,.9519,0;-.3065,.9519,0;-5.0624,2.4952,0;-1.2577,1.2606,0;-4.1112,2.1865,0;-2.2089,1.5692,0;-3.16,1.8779,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.9081,2.9707,0;-5.2167,2.0196,0;-5.538,2.6495,0;-1.412,.785,0;-1.1034,1.7361,0;-3.9569,2.6621,0;-4.2655,1.7109,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.0057,2.3534,0;-3.3144,1.4023,0;
Duplicates	ChEBI179645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179645.sdf