CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189156 (103408)

Formula C₁₄H₂₉NO

MW 227.39

InChIKey BDYUSDIJIDGWCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 11

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 0

XLogP3 0

XLogP 4.7

logP 3.9955

PSA 20.31

MR 72.508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.61378

PM7_Total_Energy_ev -2594.26432

PM7_Electronic_Energy_ev -17110.72362

PM7_Dipole_Debye 4.23513

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev 1.564

PM7_COSMO_Area_square_ang 330.57

PM7_COSMO_Volue_cubic_ang 342.87

PM7_Electron_Affinity_ev -1.564

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 10.717

PM7_Global_Hardness_ev 5.3585

PM7_Global_Softness_ev 0.1866193897545955

PM7_Chemical_Potential_ev -3.7945

PM7_Electronigativity_ev 3.7945

PM7_Back_Donation_Energy_ev -1.339625

PM7_Electrophilicity_ev 1.3434944714005785

OPENEYE_Name ~{N},~{N}-dimethyldodecanamide

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

Canonical_SMILES CCCCCCCCCCCC(=O)N(C)C

InChI 1/C14H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(16)15(2)3/h4-13H2,1-3H3

InChI_3D 1S/C14H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(16)15(2)3/h4-13H2,1-3H3

AuxInfo 1/0/N:2,3,4,6,8,10,12,14,13,11,9,7,5,1,15,16/E:(2,3)/rA:45nCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12s13;s1s3s4;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;/rC:;-5.5,-9.5263,0;-1.5,.866,0;0,1.7321,0;-.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;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.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;

Duplicates ChEBI189156

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189156.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189156.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189156.sdf

Formula	C₁₄H₂₉NO
MW	227.39
InChIKey	BDYUSDIJIDGWCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	11
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	0
XLogP3	0
XLogP	4.7
logP	3.9955
PSA	20.31
MR	72.508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.61378
PM7_Total_Energy_ev	-2594.26432
PM7_Electronic_Energy_ev	-17110.72362
PM7_Dipole_Debye	4.23513
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	1.564
PM7_COSMO_Area_square_ang	330.57
PM7_COSMO_Volue_cubic_ang	342.87
PM7_Electron_Affinity_ev	-1.564
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	10.717
PM7_Global_Hardness_ev	5.3585
PM7_Global_Softness_ev	0.1866193897545955
PM7_Chemical_Potential_ev	-3.7945
PM7_Electronigativity_ev	3.7945
PM7_Back_Donation_Energy_ev	-1.339625
PM7_Electrophilicity_ev	1.3434944714005785
OPENEYE_Name	~{N},~{N}-dimethyldodecanamide
SMILES	C(=O)(CCCCCCCCCCC)N(C)C
Canonical_SMILES	CCCCCCCCCCCC(=O)N(C)C
InChI	1/C14H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(16)15(2)3/h4-13H2,1-3H3
InChI_3D	1S/C14H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(16)15(2)3/h4-13H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,8,10,12,14,13,11,9,7,5,1,15,16/E:(2,3)/rA:45nCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12s13;s1s3s4;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;/rC:;-5.5,-9.5263,0;-1.5,.866,0;0,1.7321,0;-.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;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.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;
Duplicates	ChEBI189156
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189156.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189156.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189156.sdf