CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189158 (103409)

Formula C₁₃H₂₅NO₂

MW 227.35

InChIKey NBRDJXSTGSUITP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.5337

PSA 29.54

MR 70.587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.41266

PM7_Total_Energy_ev -2712.12828

PM7_Electronic_Energy_ev -17672.84884

PM7_Dipole_Debye 3.28289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev 1.392

PM7_COSMO_Area_square_ang 301.02

PM7_COSMO_Volue_cubic_ang 312.67

PM7_Electron_Affinity_ev -1.392

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 10.617

PM7_Global_Hardness_ev 5.3085

PM7_Global_Softness_ev 0.18837713101629464

PM7_Chemical_Potential_ev -3.9165

PM7_Electronigativity_ev 3.9165

PM7_Back_Donation_Energy_ev -1.327125

PM7_Electrophilicity_ev 1.4447557925967787

OPENEYE_Name 1-morpholinononan-1-one

SMILES C(=O)(CCCCCCCC)N1CCOCC1

Canonical_SMILES CCCCCCCCC(=O)N1CCOCC1

InChI 1/C13H25NO2/c1-2-3-4-5-6-7-8-13(15)14-9-11-16-12-10-14/h2-12H2,1H3

InChI_3D 1S/C13H25NO2/c1-2-3-4-5-6-7-8-13(15)14-9-11-16-12-10-14/h2-12H2,1H3

AuxInfo 1/0/N:6,8,10,12,13,11,9,7,2,3,4,5,1,14,15,16/E:(9,10)(11,12)/rA:41nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s1;s6;s7;s8;s9;s10;s11s12;s1s2s3;d1;s4s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.0607,-5.4975,0;.0015,-1.9975,0;-5.1947,-4.9975,0;-.8645,-2.4975,0;-4.3286,-4.4975,0;-1.7306,-2.9975,0;-3.4626,-3.9975,0;-2.5966,-3.4975,0;.8675,-.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-6.3107,-5.0645,0;-5.8107,-5.9305,0;-6.4937,-5.7475,0;-.2485,-1.5645,0;.2515,-2.4305,0;-4.9447,-5.4305,0;-5.4447,-4.5645,0;-1.1145,-2.0645,0;-.6145,-2.9305,0;-4.0786,-4.9305,0;-4.5786,-4.0645,0;-1.9806,-2.5645,0;-1.4806,-3.4305,0;-3.2126,-4.4305,0;-3.7126,-3.5645,0;-2.8466,-3.0645,0;-2.3466,-3.9305,0;

Duplicates ChEBI189158

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189158.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189158.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189158.sdf

Formula	C₁₃H₂₅NO₂
MW	227.35
InChIKey	NBRDJXSTGSUITP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.5337
PSA	29.54
MR	70.587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.41266
PM7_Total_Energy_ev	-2712.12828
PM7_Electronic_Energy_ev	-17672.84884
PM7_Dipole_Debye	3.28289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	1.392
PM7_COSMO_Area_square_ang	301.02
PM7_COSMO_Volue_cubic_ang	312.67
PM7_Electron_Affinity_ev	-1.392
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	10.617
PM7_Global_Hardness_ev	5.3085
PM7_Global_Softness_ev	0.18837713101629464
PM7_Chemical_Potential_ev	-3.9165
PM7_Electronigativity_ev	3.9165
PM7_Back_Donation_Energy_ev	-1.327125
PM7_Electrophilicity_ev	1.4447557925967787
OPENEYE_Name	1-morpholinononan-1-one
SMILES	C(=O)(CCCCCCCC)N1CCOCC1
Canonical_SMILES	CCCCCCCCC(=O)N1CCOCC1
InChI	1/C13H25NO2/c1-2-3-4-5-6-7-8-13(15)14-9-11-16-12-10-14/h2-12H2,1H3
InChI_3D	1S/C13H25NO2/c1-2-3-4-5-6-7-8-13(15)14-9-11-16-12-10-14/h2-12H2,1H3
AuxInfo	1/0/N:6,8,10,12,13,11,9,7,2,3,4,5,1,14,15,16/E:(9,10)(11,12)/rA:41nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s1;s6;s7;s8;s9;s10;s11s12;s1s2s3;d1;s4s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.0607,-5.4975,0;.0015,-1.9975,0;-5.1947,-4.9975,0;-.8645,-2.4975,0;-4.3286,-4.4975,0;-1.7306,-2.9975,0;-3.4626,-3.9975,0;-2.5966,-3.4975,0;.8675,-.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-6.3107,-5.0645,0;-5.8107,-5.9305,0;-6.4937,-5.7475,0;-.2485,-1.5645,0;.2515,-2.4305,0;-4.9447,-5.4305,0;-5.4447,-4.5645,0;-1.1145,-2.0645,0;-.6145,-2.9305,0;-4.0786,-4.9305,0;-4.5786,-4.0645,0;-1.9806,-2.5645,0;-1.4806,-3.4305,0;-3.2126,-4.4305,0;-3.7126,-3.5645,0;-2.8466,-3.0645,0;-2.3466,-3.9305,0;
Duplicates	ChEBI189158
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189158.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189158.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189158.sdf