CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183704 (98485)

Formula C₁₅H₂₉NO₃

MW 271.4

InChIKey UCCANMBWOSIGHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 3.8438

PSA 46.61

MR 78.6

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.07148

PM7_Total_Energy_ev -3306.52929

PM7_Electronic_Energy_ev -22330.61254

PM7_Dipole_Debye 4.99427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 364.14

PM7_COSMO_Volue_cubic_ang 379.17

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 9.293

PM7_Global_Hardness_ev 4.6465

PM7_Global_Softness_ev 0.21521575379317767

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.161625

PM7_Electrophilicity_ev 2.648927391585064

OPENEYE_Name [dodecanoyl(methyl)amino] acetate

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

Canonical_SMILES CCCCCCCCCCCC(=O)N(OC(=O)C)C

InChI 1/C15H29NO3/c1-4-5-6-7-8-9-10-11-12-13-15(18)16(3)19-14(2)17/h4-13H2,1-3H3

InChI_3D 1S/C15H29NO3/c1-4-5-6-7-8-9-10-11-12-13-15(18)16(3)19-14(2)17/h4-13H2,1-3H3

AuxInfo 1/0/N:4,3,5,7,9,11,13,15,14,12,10,8,6,2,1,16,18,17,19/rA:48nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1;s4;s6;s7;s8;s9;s10;s11;s12;s13s14;s1s5;d1;d2;s2s16;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-.5,2.5981,0;0,3.4641,0;-5.5,-9.5263,0;-1.5,.866,0;-.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;-1.5,2.5981,0;0,1.7321,0;-.433,3.7141,0;.433,3.2141,0;.25,3.8971,0;-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;-.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 ChEBI183704

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183704.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183704.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183704.sdf

Formula	C₁₅H₂₉NO₃
MW	271.4
InChIKey	UCCANMBWOSIGHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	3.8438
PSA	46.61
MR	78.6
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.07148
PM7_Total_Energy_ev	-3306.52929
PM7_Electronic_Energy_ev	-22330.61254
PM7_Dipole_Debye	4.99427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	364.14
PM7_COSMO_Volue_cubic_ang	379.17
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	9.293
PM7_Global_Hardness_ev	4.6465
PM7_Global_Softness_ev	0.21521575379317767
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.161625
PM7_Electrophilicity_ev	2.648927391585064
OPENEYE_Name	[dodecanoyl(methyl)amino] acetate
SMILES	C(=O)(CCCCCCCCCCC)N(C)OC(=O)C
Canonical_SMILES	CCCCCCCCCCCC(=O)N(OC(=O)C)C
InChI	1/C15H29NO3/c1-4-5-6-7-8-9-10-11-12-13-15(18)16(3)19-14(2)17/h4-13H2,1-3H3
InChI_3D	1S/C15H29NO3/c1-4-5-6-7-8-9-10-11-12-13-15(18)16(3)19-14(2)17/h4-13H2,1-3H3
AuxInfo	1/0/N:4,3,5,7,9,11,13,15,14,12,10,8,6,2,1,16,18,17,19/rA:48nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1;s4;s6;s7;s8;s9;s10;s11;s12;s13s14;s1s5;d1;d2;s2s16;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-.5,2.5981,0;0,3.4641,0;-5.5,-9.5263,0;-1.5,.866,0;-.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;-1.5,2.5981,0;0,1.7321,0;-.433,3.7141,0;.433,3.2141,0;.25,3.8971,0;-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;-.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	ChEBI183704
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183704.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183704.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183704.sdf