CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194254 (107524)

Formula C₁₆H₃₃NO

MW 255.44

InChIKey CWNSVVHTTQBGQB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 11

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 1

XLogP3 0

XLogP 5.5

logP 4.7757

PSA 20.31

MR 82.122

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.56439

PM7_Total_Energy_ev -2894.32882

PM7_Electronic_Energy_ev -20613.02655

PM7_Dipole_Debye 4.15075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev 1.569

PM7_COSMO_Area_square_ang 363.54

PM7_COSMO_Volue_cubic_ang 381.39

PM7_Electron_Affinity_ev -1.569

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 10.748

PM7_Global_Hardness_ev 5.374

PM7_Global_Softness_ev 0.18608113137327875

PM7_Chemical_Potential_ev -3.805

PM7_Electronigativity_ev 3.805

PM7_Back_Donation_Energy_ev -1.3435

PM7_Electrophilicity_ev 1.347043636025307

OPENEYE_Name ~{N},~{N}-diethyldodecanamide

SMILES C(=O)(CCCCCCCCCCC)N(CC)CC

Canonical_SMILES CCCCCCCCCCCC(=O)N(CC)CC

InChI 1/C16H33NO/c1-4-7-8-9-10-11-12-13-14-15-16(18)17(5-2)6-3/h4-15H2,1-3H3

InChI_3D 1S/C16H33NO/c1-4-7-8-9-10-11-12-13-14-15-16(18)17(5-2)6-3/h4-15H2,1-3H3

AuxInfo 1/0/N:2,3,4,6,15,16,8,10,12,14,13,11,9,7,5,1,17,18/E:(2,3)(5,6)/rA:51nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12s13;s3;s4;s1s15s16;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-5.5,-9.5263,0;-2.5,.866,0;.5,2.5981,0;-.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;-1.5,.866,0;0,1.7321,0;-.5,.866,0;1,0,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-2.5,1.366,0;-2.5,.366,0;-3,.866,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-.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;-1.5,1.366,0;-1.5,.366,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates ChEBI194254

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194254.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194254.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194254.sdf

Formula	C₁₆H₃₃NO
MW	255.44
InChIKey	CWNSVVHTTQBGQB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	11
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	1
XLogP3	0
XLogP	5.5
logP	4.7757
PSA	20.31
MR	82.122
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.56439
PM7_Total_Energy_ev	-2894.32882
PM7_Electronic_Energy_ev	-20613.02655
PM7_Dipole_Debye	4.15075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	1.569
PM7_COSMO_Area_square_ang	363.54
PM7_COSMO_Volue_cubic_ang	381.39
PM7_Electron_Affinity_ev	-1.569
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	10.748
PM7_Global_Hardness_ev	5.374
PM7_Global_Softness_ev	0.18608113137327875
PM7_Chemical_Potential_ev	-3.805
PM7_Electronigativity_ev	3.805
PM7_Back_Donation_Energy_ev	-1.3435
PM7_Electrophilicity_ev	1.347043636025307
OPENEYE_Name	~{N},~{N}-diethyldodecanamide
SMILES	C(=O)(CCCCCCCCCCC)N(CC)CC
Canonical_SMILES	CCCCCCCCCCCC(=O)N(CC)CC
InChI	1/C16H33NO/c1-4-7-8-9-10-11-12-13-14-15-16(18)17(5-2)6-3/h4-15H2,1-3H3
InChI_3D	1S/C16H33NO/c1-4-7-8-9-10-11-12-13-14-15-16(18)17(5-2)6-3/h4-15H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,15,16,8,10,12,14,13,11,9,7,5,1,17,18/E:(2,3)(5,6)/rA:51nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12s13;s3;s4;s1s15s16;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-5.5,-9.5263,0;-2.5,.866,0;.5,2.5981,0;-.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;-1.5,.866,0;0,1.7321,0;-.5,.866,0;1,0,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-2.5,1.366,0;-2.5,.366,0;-3,.866,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-.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;-1.5,1.366,0;-1.5,.366,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	ChEBI194254
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194254.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194254.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194254.sdf