CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193629 (106941)

Formula C₇H₁₁NO

MW 125.17

InChIKey HVDQDMRCRULNJN-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 -22.13629

PM7_Total_Energy_ev -1489.30719

PM7_Electronic_Energy_ev -7114.90313

PM7_Dipole_Debye 3.03095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.696

PM7_LUMO_Energy_ev 0.111

PM7_COSMO_Area_square_ang 175.98

PM7_COSMO_Volue_cubic_ang 169.86

PM7_Electron_Affinity_ev -0.111

PM7_Ionization_Energy_ev 9.696

PM7_Energy_Gap_ev 9.807

PM7_Global_Hardness_ev 4.9035

PM7_Global_Softness_ev 0.20393596410727033

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -1.225875

PM7_Electrophilicity_ev 2.342006347506883

OPENEYE_Name 5-butyloxazole

SMILES c1c(ocn1)CCCC

Canonical_SMILES CCCCc1cnco1

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

InChI_3D 1S/C7H11NO/c1-2-3-4-7-5-8-6-9-7/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;s1d2;s2s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;1.3131,.9519,0;-.3065,.9519,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-3.16,1.8779,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-2.3632,1.0936,0;-2.0545,2.0448,0;

Duplicates ChEBI193629

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193629.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193629.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193629.sdf

Formula	C₇H₁₁NO
MW	125.17
InChIKey	HVDQDMRCRULNJN-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	-22.13629
PM7_Total_Energy_ev	-1489.30719
PM7_Electronic_Energy_ev	-7114.90313
PM7_Dipole_Debye	3.03095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.696
PM7_LUMO_Energy_ev	0.111
PM7_COSMO_Area_square_ang	175.98
PM7_COSMO_Volue_cubic_ang	169.86
PM7_Electron_Affinity_ev	-0.111
PM7_Ionization_Energy_ev	9.696
PM7_Energy_Gap_ev	9.807
PM7_Global_Hardness_ev	4.9035
PM7_Global_Softness_ev	0.20393596410727033
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-1.225875
PM7_Electrophilicity_ev	2.342006347506883
OPENEYE_Name	5-butyloxazole
SMILES	c1c(ocn1)CCCC
Canonical_SMILES	CCCCc1cnco1
InChI	1/C7H11NO/c1-2-3-4-7-5-8-6-9-7/h5-6H,2-4H2,1H3
InChI_3D	1S/C7H11NO/c1-2-3-4-7-5-8-6-9-7/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;s1d2;s2s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;1.3131,.9519,0;-.3065,.9519,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-3.16,1.8779,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-2.3632,1.0936,0;-2.0545,2.0448,0;
Duplicates	ChEBI193629
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193629.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193629.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193629.sdf