CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34726 (11202)

Formula C₁₂H₂₅NO

MW 199.34

InChIKey ILRSCQWREDREME-DLGLGFIGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.0929

PSA 43.09

MR 62.7054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.18775

PM7_Total_Energy_ev -2294.89771

PM7_Electronic_Energy_ev -13957.03678

PM7_Dipole_Debye 3.98438

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.361

PM7_LUMO_Energy_ev 1.382

PM7_COSMO_Area_square_ang 294.25

PM7_COSMO_Volue_cubic_ang 295.56

PM7_Electron_Affinity_ev -1.382

PM7_Ionization_Energy_ev 10.361

PM7_Energy_Gap_ev 11.743

PM7_Global_Hardness_ev 5.8715

PM7_Global_Softness_ev 0.17031422975389593

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.467875

PM7_Electrophilicity_ev 1.71639361747424

OPENEYE_Name dodecanamide

SMILES C(=O)(CCCCCCCCCCC)N

Canonical_SMILES CCCCCCCCCCCC(=O)N

InChI 1/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)/f/h13H2

InChI_3D 1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)

AuxInfo 1/1/N:2,4,6,8,10,12,11,9,7,5,3,1,13,14/F:m/rA:39nCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-.5,.866,0;1,0,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,1.299,0;-1,.866,0;

Duplicates ChEBI34726

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34726.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34726.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34726.sdf

Formula	C₁₂H₂₅NO
MW	199.34
InChIKey	ILRSCQWREDREME-DLGLGFIGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.0929
PSA	43.09
MR	62.7054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.18775
PM7_Total_Energy_ev	-2294.89771
PM7_Electronic_Energy_ev	-13957.03678
PM7_Dipole_Debye	3.98438
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.361
PM7_LUMO_Energy_ev	1.382
PM7_COSMO_Area_square_ang	294.25
PM7_COSMO_Volue_cubic_ang	295.56
PM7_Electron_Affinity_ev	-1.382
PM7_Ionization_Energy_ev	10.361
PM7_Energy_Gap_ev	11.743
PM7_Global_Hardness_ev	5.8715
PM7_Global_Softness_ev	0.17031422975389593
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.467875
PM7_Electrophilicity_ev	1.71639361747424
OPENEYE_Name	dodecanamide
SMILES	C(=O)(CCCCCCCCCCC)N
Canonical_SMILES	CCCCCCCCCCCC(=O)N
InChI	1/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)/f/h13H2
InChI_3D	1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)
AuxInfo	1/1/N:2,4,6,8,10,12,11,9,7,5,3,1,13,14/F:m/rA:39nCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-.5,.866,0;1,0,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,1.299,0;-1,.866,0;
Duplicates	ChEBI34726
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34726.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34726.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34726.sdf