CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189811 (103954)

Formula C₉H₁₅NO

MW 153.22

InChIKey ZXUCSFQOFMHELZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 26

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 2.61

logP 2.7157

PSA 26.03

MR 45.663

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.97824

PM7_Total_Energy_ev -1789.37601

PM7_Electronic_Energy_ev -9832.71734

PM7_Dipole_Debye 1.40006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev 0.293

PM7_COSMO_Area_square_ang 211.09

PM7_COSMO_Volue_cubic_ang 212.05

PM7_Electron_Affinity_ev -0.293

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 9.716

PM7_Global_Hardness_ev 4.858

PM7_Global_Softness_ev 0.20584602717167558

PM7_Chemical_Potential_ev -4.565

PM7_Electronigativity_ev 4.565

PM7_Back_Donation_Energy_ev -1.2145

PM7_Electrophilicity_ev 2.1448358377933308

OPENEYE_Name 2-methyl-4-pentyl-oxazole

SMILES c1c(nc(o1)C)CCCCC

Canonical_SMILES CCCCCc1coc(n1)C

InChI 1/C9H15NO/c1-3-4-5-6-9-7-11-8(2)10-9/h7H,3-6H2,1-2H3

InChI_3D 1S/C9H15NO/c1-3-4-5-6-9-7-11-8(2)10-9/h7H,3-6H2,1-2H3

AuxInfo 1/0/N:5,4,7,9,8,6,1,3,2,10,11/rA:26nCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;s3;;s2;s5;s6;s7s8;s2d3;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-2.9443,-4.0412,0;-.5889,-.8082,0;-2.3554,-3.2329,0;-1.1777,-1.6165,0;-1.7666,-2.4247,0;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;-2.5402,-4.3356,0;-3.3484,-3.7468,0;-3.2387,-4.4453,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;

Duplicates ChEBI189811

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189811.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189811.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189811.sdf

Formula	C₉H₁₅NO
MW	153.22
InChIKey	ZXUCSFQOFMHELZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	26
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	2.61
logP	2.7157
PSA	26.03
MR	45.663
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.97824
PM7_Total_Energy_ev	-1789.37601
PM7_Electronic_Energy_ev	-9832.71734
PM7_Dipole_Debye	1.40006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	0.293
PM7_COSMO_Area_square_ang	211.09
PM7_COSMO_Volue_cubic_ang	212.05
PM7_Electron_Affinity_ev	-0.293
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	9.716
PM7_Global_Hardness_ev	4.858
PM7_Global_Softness_ev	0.20584602717167558
PM7_Chemical_Potential_ev	-4.565
PM7_Electronigativity_ev	4.565
PM7_Back_Donation_Energy_ev	-1.2145
PM7_Electrophilicity_ev	2.1448358377933308
OPENEYE_Name	2-methyl-4-pentyl-oxazole
SMILES	c1c(nc(o1)C)CCCCC
Canonical_SMILES	CCCCCc1coc(n1)C
InChI	1/C9H15NO/c1-3-4-5-6-9-7-11-8(2)10-9/h7H,3-6H2,1-2H3
InChI_3D	1S/C9H15NO/c1-3-4-5-6-9-7-11-8(2)10-9/h7H,3-6H2,1-2H3
AuxInfo	1/0/N:5,4,7,9,8,6,1,3,2,10,11/rA:26nCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;s3;;s2;s5;s6;s7s8;s2d3;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-2.9443,-4.0412,0;-.5889,-.8082,0;-2.3554,-3.2329,0;-1.1777,-1.6165,0;-1.7666,-2.4247,0;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;-2.5402,-4.3356,0;-3.3484,-3.7468,0;-3.2387,-4.4453,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;
Duplicates	ChEBI189811
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189811.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189811.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189811.sdf