CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177677 (93938)

Formula C₁₇H₃₃NO₃

MW 299.45

InChIKey GFPGAMQTXLSWHM-CMLSCEPHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 17

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.6693

PSA 66.4

MR 88.6065

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.76058

PM7_Total_Energy_ev -3608.24196

PM7_Electronic_Energy_ev -24467.60789

PM7_Dipole_Debye 3.10271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.153

PM7_LUMO_Energy_ev 0.505

PM7_COSMO_Area_square_ang 407.61

PM7_COSMO_Volue_cubic_ang 424.76

PM7_Electron_Affinity_ev -0.505

PM7_Ionization_Energy_ev 10.153

PM7_Energy_Gap_ev 10.658

PM7_Global_Hardness_ev 5.329

PM7_Global_Softness_ev 0.18765246762994933

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -1.33225

PM7_Electrophilicity_ev 2.1834280352786637

OPENEYE_Name 2-(pentadecanoylamino)acetic acid

SMILES C(=O)(CCCCCCCCCCCCCC)NCC(=O)O

Canonical_SMILES CCCCCCCCCCCCCCC(=O)NCC(=O)O

InChI 1/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15-17(20)21/h2-15H2,1H3,(H,18,19)(H,20,21)/f/h18,20H

InChI_3D 1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15-17(20)21/h2-15H2,1H3,(H,18,19)(H,20,21)

AuxInfo 1/1/N:3,6,8,10,12,14,16,17,15,13,11,9,7,4,5,1,2,18,19,20,21/E:(20,21)/F:3,6,8,10,12,14,16,17,15,13,11,9,7,4,5,1,2,18,19,21,20/rA:54nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s1s5;d1;d2;s2;s3;s3;s3;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;s17;s17;s18;s21;/rC:;.5,2.5981,0;-7,-12.1244,0;-.5,-.866,0;0,1.7321,0;-6.5,-11.2583,0;-1,-1.7321,0;-6,-10.3923,0;-1.5,-2.5981,0;-5.5,-9.5263,0;-2,-3.4641,0;-5,-8.6603,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-3,-5.1962,0;-4,-6.9282,0;-3.5,-6.0622,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.433,-1.4821,0;-.567,-1.9821,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1,.866,0;.25,3.8971,0;

Duplicates ChEBI177677

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177677.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177677.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177677.sdf

Formula	C₁₇H₃₃NO₃
MW	299.45
InChIKey	GFPGAMQTXLSWHM-CMLSCEPHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	17
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.6693
PSA	66.4
MR	88.6065
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.76058
PM7_Total_Energy_ev	-3608.24196
PM7_Electronic_Energy_ev	-24467.60789
PM7_Dipole_Debye	3.10271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.153
PM7_LUMO_Energy_ev	0.505
PM7_COSMO_Area_square_ang	407.61
PM7_COSMO_Volue_cubic_ang	424.76
PM7_Electron_Affinity_ev	-0.505
PM7_Ionization_Energy_ev	10.153
PM7_Energy_Gap_ev	10.658
PM7_Global_Hardness_ev	5.329
PM7_Global_Softness_ev	0.18765246762994933
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-1.33225
PM7_Electrophilicity_ev	2.1834280352786637
OPENEYE_Name	2-(pentadecanoylamino)acetic acid
SMILES	C(=O)(CCCCCCCCCCCCCC)NCC(=O)O
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)NCC(=O)O
InChI	1/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15-17(20)21/h2-15H2,1H3,(H,18,19)(H,20,21)/f/h18,20H
InChI_3D	1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15-17(20)21/h2-15H2,1H3,(H,18,19)(H,20,21)
AuxInfo	1/1/N:3,6,8,10,12,14,16,17,15,13,11,9,7,4,5,1,2,18,19,20,21/E:(20,21)/F:3,6,8,10,12,14,16,17,15,13,11,9,7,4,5,1,2,18,19,21,20/rA:54nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s1s5;d1;d2;s2;s3;s3;s3;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;s17;s17;s18;s21;/rC:;.5,2.5981,0;-7,-12.1244,0;-.5,-.866,0;0,1.7321,0;-6.5,-11.2583,0;-1,-1.7321,0;-6,-10.3923,0;-1.5,-2.5981,0;-5.5,-9.5263,0;-2,-3.4641,0;-5,-8.6603,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-3,-5.1962,0;-4,-6.9282,0;-3.5,-6.0622,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.433,-1.4821,0;-.567,-1.9821,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1,.866,0;.25,3.8971,0;
Duplicates	ChEBI177677
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177677.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177677.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177677.sdf