CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193689 (107000)

Formula C₉H₁₅NO

MW 153.22

InChIKey MRXQRKKZDKCDSE-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 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 2.36

logP 2.634

PSA 26.03

MR 45.822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.77573

PM7_Total_Energy_ev -1789.624

PM7_Electronic_Energy_ev -9869.26131

PM7_Dipole_Debye 2.15482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev 0.428

PM7_COSMO_Area_square_ang 212.7

PM7_COSMO_Volue_cubic_ang 211.2

PM7_Electron_Affinity_ev -0.428

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 9.49

PM7_Global_Hardness_ev 4.745

PM7_Global_Softness_ev 0.2107481559536354

PM7_Chemical_Potential_ev -4.317

PM7_Electronigativity_ev 4.317

PM7_Back_Donation_Energy_ev -1.18625

PM7_Electrophilicity_ev 1.9638028451001053

OPENEYE_Name 4-butyl-2,5-dimethyl-oxazole

SMILES c1(c(oc(n1)C)C)CCCC

Canonical_SMILES CCCCc1nc(oc1C)C

InChI 1/C9H15NO/c1-4-5-6-9-7(2)11-8(3)10-9/h4-6H2,1-3H3

InChI_3D 1S/C9H15NO/c1-4-5-6-9-7(2)11-8(3)10-9/h4-6H2,1-3H3

AuxInfo 1/0/N:6,4,5,8,9,7,2,3,1,10,11/rA:26nCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;s2;s3;;s1;s6;s7s8;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;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;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;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 ChEBI193689

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193689.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193689.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193689.sdf

Formula	C₉H₁₅NO
MW	153.22
InChIKey	MRXQRKKZDKCDSE-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	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	2.36
logP	2.634
PSA	26.03
MR	45.822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.77573
PM7_Total_Energy_ev	-1789.624
PM7_Electronic_Energy_ev	-9869.26131
PM7_Dipole_Debye	2.15482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	0.428
PM7_COSMO_Area_square_ang	212.7
PM7_COSMO_Volue_cubic_ang	211.2
PM7_Electron_Affinity_ev	-0.428
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	9.49
PM7_Global_Hardness_ev	4.745
PM7_Global_Softness_ev	0.2107481559536354
PM7_Chemical_Potential_ev	-4.317
PM7_Electronigativity_ev	4.317
PM7_Back_Donation_Energy_ev	-1.18625
PM7_Electrophilicity_ev	1.9638028451001053
OPENEYE_Name	4-butyl-2,5-dimethyl-oxazole
SMILES	c1(c(oc(n1)C)C)CCCC
Canonical_SMILES	CCCCc1nc(oc1C)C
InChI	1/C9H15NO/c1-4-5-6-9-7(2)11-8(3)10-9/h4-6H2,1-3H3
InChI_3D	1S/C9H15NO/c1-4-5-6-9-7(2)11-8(3)10-9/h4-6H2,1-3H3
AuxInfo	1/0/N:6,4,5,8,9,7,2,3,1,10,11/rA:26nCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;s2;s3;;s1;s6;s7s8;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;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;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;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	ChEBI193689
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193689.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193689.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193689.sdf