CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189292 (103540)

Formula C₁₃H₂₆N₂O

MW 226.36

InChIKey SNKGVLOEZMLWED-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.1307

PSA 32.34

MR 76.2187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.41591

PM7_Total_Energy_ev -2615.97542

PM7_Electronic_Energy_ev -16992.41764

PM7_Dipole_Debye 4.68336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev 1.158

PM7_COSMO_Area_square_ang 313.06

PM7_COSMO_Volue_cubic_ang 320.69

PM7_Electron_Affinity_ev -1.158

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 9.893

PM7_Global_Hardness_ev 4.9465

PM7_Global_Softness_ev 0.20216314565854646

PM7_Chemical_Potential_ev -3.7885

PM7_Electronigativity_ev 3.7885

PM7_Back_Donation_Energy_ev -1.236625

PM7_Electrophilicity_ev 1.4507967502274335

OPENEYE_Name (1~{R})-1-decylpyrazolidin-3-one

SMILES C1(=O)CCN(N1)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCN1CCC(=O)N1

InChI 1/C13H26N2O/c1-2-3-4-5-6-7-8-9-11-15-12-10-13(16)14-15/h2-12H2,1H3,(H,14,16)/f/h14H

InChI_3D 1S/C13H26N2O/c1-2-3-4-5-6-7-8-9-11-15-12-10-13(16)14-15/h2-12H2,1H3,(H,14,16)

AuxInfo 1/1/N:4,5,6,7,8,9,10,11,12,2,13,3,1,14,15,16/F:m/rA:42cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s3s13s14;d1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:1.0015,0,0;;-.3065,.9518,0;5.4932,6.5502,0;4.4932,6.5487,0;3.4932,6.5472,0;2.4932,6.5457,0;1.4932,6.5441,0;.4932,6.5426,0;.4947,5.5426,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;5.4939,6.0502,0;5.4924,7.0502,0;5.9932,6.551,0;4.4924,7.0487,0;4.4939,6.0487,0;3.4924,7.0472,0;3.4939,6.0472,0;2.4924,7.0457,0;2.4939,6.0457,0;1.4939,6.0441,0;1.4924,7.0441,0;-.0068,6.5418,0;.4924,7.0426,0;.9947,5.5434,0;-.0053,5.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;1.789,1.1056,0;

Duplicates ChEBI189292

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189292.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189292.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189292.sdf

Formula	C₁₃H₂₆N₂O
MW	226.36
InChIKey	SNKGVLOEZMLWED-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.1307
PSA	32.34
MR	76.2187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.41591
PM7_Total_Energy_ev	-2615.97542
PM7_Electronic_Energy_ev	-16992.41764
PM7_Dipole_Debye	4.68336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	1.158
PM7_COSMO_Area_square_ang	313.06
PM7_COSMO_Volue_cubic_ang	320.69
PM7_Electron_Affinity_ev	-1.158
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	9.893
PM7_Global_Hardness_ev	4.9465
PM7_Global_Softness_ev	0.20216314565854646
PM7_Chemical_Potential_ev	-3.7885
PM7_Electronigativity_ev	3.7885
PM7_Back_Donation_Energy_ev	-1.236625
PM7_Electrophilicity_ev	1.4507967502274335
OPENEYE_Name	(1~{R})-1-decylpyrazolidin-3-one
SMILES	C1(=O)CCN(N1)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCN1CCC(=O)N1
InChI	1/C13H26N2O/c1-2-3-4-5-6-7-8-9-11-15-12-10-13(16)14-15/h2-12H2,1H3,(H,14,16)/f/h14H
InChI_3D	1S/C13H26N2O/c1-2-3-4-5-6-7-8-9-11-15-12-10-13(16)14-15/h2-12H2,1H3,(H,14,16)
AuxInfo	1/1/N:4,5,6,7,8,9,10,11,12,2,13,3,1,14,15,16/F:m/rA:42cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s3s13s14;d1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:1.0015,0,0;;-.3065,.9518,0;5.4932,6.5502,0;4.4932,6.5487,0;3.4932,6.5472,0;2.4932,6.5457,0;1.4932,6.5441,0;.4932,6.5426,0;.4947,5.5426,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;5.4939,6.0502,0;5.4924,7.0502,0;5.9932,6.551,0;4.4924,7.0487,0;4.4939,6.0487,0;3.4924,7.0472,0;3.4939,6.0472,0;2.4924,7.0457,0;2.4939,6.0457,0;1.4939,6.0441,0;1.4924,7.0441,0;-.0068,6.5418,0;.4924,7.0426,0;.9947,5.5434,0;-.0053,5.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;1.789,1.1056,0;
Duplicates	ChEBI189292
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189292.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189292.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189292.sdf