CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183705 (98486)

Formula C₁₅H₂₉NO₃

MW 271.4

InChIKey BACYUWVYYTXETD-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 14

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.4503

PSA 57.61

MR 79.0868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.41978

PM7_Total_Energy_ev -3308.0235

PM7_Electronic_Energy_ev -22056.73977

PM7_Dipole_Debye 3.7419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.587

PM7_LUMO_Energy_ev 0.629

PM7_COSMO_Area_square_ang 360.88

PM7_COSMO_Volue_cubic_ang 381.62

PM7_Electron_Affinity_ev -0.629

PM7_Ionization_Energy_ev 9.587

PM7_Energy_Gap_ev 10.216

PM7_Global_Hardness_ev 5.108

PM7_Global_Softness_ev 0.19577133907595928

PM7_Chemical_Potential_ev -4.479

PM7_Electronigativity_ev 4.479

PM7_Back_Donation_Energy_ev -1.277

PM7_Electrophilicity_ev 1.9637275841816757

OPENEYE_Name 2-[dodecanoyl(methyl)amino]acetic acid

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

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

InChI 1/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)

AuxInfo 1/1/N:3,4,7,9,11,13,15,14,12,10,8,5,6,1,2,16,17,18,19/E:(18,19)/F:3,4,7,9,11,13,15,14,12,10,8,5,6,1,2,16,17,19,18/rA:48nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s5;s7;s8;s9;s10;s11;s12;s13s14;s1s4s6;d1;d2;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;s19;/rC:;.5,2.5981,0;-5.5,-9.5263,0;-1.5,.866,0;-.5,-.866,0;0,1.7321,0;-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;0,3.4641,0;-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;.433,1.4821,0;-.433,1.9821,0;-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;.25,3.8971,0;

Duplicates ChEBI183705

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183705.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183705.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183705.sdf

Formula	C₁₅H₂₉NO₃
MW	271.4
InChIKey	BACYUWVYYTXETD-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	14
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.4503
PSA	57.61
MR	79.0868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.41978
PM7_Total_Energy_ev	-3308.0235
PM7_Electronic_Energy_ev	-22056.73977
PM7_Dipole_Debye	3.7419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.587
PM7_LUMO_Energy_ev	0.629
PM7_COSMO_Area_square_ang	360.88
PM7_COSMO_Volue_cubic_ang	381.62
PM7_Electron_Affinity_ev	-0.629
PM7_Ionization_Energy_ev	9.587
PM7_Energy_Gap_ev	10.216
PM7_Global_Hardness_ev	5.108
PM7_Global_Softness_ev	0.19577133907595928
PM7_Chemical_Potential_ev	-4.479
PM7_Electronigativity_ev	4.479
PM7_Back_Donation_Energy_ev	-1.277
PM7_Electrophilicity_ev	1.9637275841816757
OPENEYE_Name	2-[dodecanoyl(methyl)amino]acetic acid
SMILES	C(=O)(CCCCCCCCCCC)N(C)CC(=O)O
Canonical_SMILES	CCCCCCCCCCCC(=O)N(CC(=O)O)C
InChI	1/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)
AuxInfo	1/1/N:3,4,7,9,11,13,15,14,12,10,8,5,6,1,2,16,17,18,19/E:(18,19)/F:3,4,7,9,11,13,15,14,12,10,8,5,6,1,2,16,17,19,18/rA:48nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s5;s7;s8;s9;s10;s11;s12;s13s14;s1s4s6;d1;d2;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;s19;/rC:;.5,2.5981,0;-5.5,-9.5263,0;-1.5,.866,0;-.5,-.866,0;0,1.7321,0;-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;0,3.4641,0;-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;.433,1.4821,0;-.433,1.9821,0;-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;.25,3.8971,0;
Duplicates	ChEBI183705
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183705.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183705.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183705.sdf