CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182594_s0 (97641)

Formula C₁₈H₃₅NO₄

MW 329.48

InChIKey MZUHHHSFDVDBCZ-YGZLFCMANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 19

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.0302

PSA 86.63

MR 94.5753

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.07317

PM7_Total_Energy_ev -4053.40923

PM7_Electronic_Energy_ev -32823.21289

PM7_Dipole_Debye 4.24779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.355

PM7_LUMO_Energy_ev 0.411

PM7_COSMO_Area_square_ang 390.73

PM7_COSMO_Volue_cubic_ang 465.33

PM7_Electron_Affinity_ev -0.411

PM7_Ionization_Energy_ev 10.355

PM7_Energy_Gap_ev 10.766

PM7_Global_Hardness_ev 5.383

PM7_Global_Softness_ev 0.18577001671930152

PM7_Chemical_Potential_ev -4.972

PM7_Electronigativity_ev 4.972

PM7_Back_Donation_Energy_ev -1.34575

PM7_Electrophilicity_ev 2.2961902284971205

OPENEYE_Name 2-[[(3~{S})-3-hydroxyhexadecanoyl]amino]acetic acid

SMILES C(=O)(CC(CCCCCCCCCCCCC)O)NCC(=O)O

Canonical_SMILES CCCCCCCCCCCCC[C@@H](CC(=O)NCC(=O)O)O

InChI 1/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)14-17(21)19-15-18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23)/f/h19,22H

InChI_3D 1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)14-17(21)19-15-18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23)/t16-/m0/s1

AuxInfo 1/1/N:3,6,7,8,9,10,11,12,13,14,15,16,17,4,5,18,1,2,19,23,20,21,22/E:(22,23)/F:3,6,7,8,9,10,11,12,13,14,15,16,17,4,5,18,1,2,19,23,20,22,21/rA:58cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s4s17;s1s5;d1;d2;s2;s18;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;s19;s22;s23;/rC:;.5,2.5981,0;-7.5,-12.9904,0;-.5,-.866,0;0,1.7321,0;-7,-12.1244,0;-6.5,-11.2583,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-.134,-2.2321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1,.866,0;.25,3.8971,0;.299,-1.9821,0;

Duplicates ChEBI182594_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182594_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182594_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182594_s0.sdf

Formula	C₁₈H₃₅NO₄
MW	329.48
InChIKey	MZUHHHSFDVDBCZ-YGZLFCMANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	19
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.0302
PSA	86.63
MR	94.5753
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.07317
PM7_Total_Energy_ev	-4053.40923
PM7_Electronic_Energy_ev	-32823.21289
PM7_Dipole_Debye	4.24779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.355
PM7_LUMO_Energy_ev	0.411
PM7_COSMO_Area_square_ang	390.73
PM7_COSMO_Volue_cubic_ang	465.33
PM7_Electron_Affinity_ev	-0.411
PM7_Ionization_Energy_ev	10.355
PM7_Energy_Gap_ev	10.766
PM7_Global_Hardness_ev	5.383
PM7_Global_Softness_ev	0.18577001671930152
PM7_Chemical_Potential_ev	-4.972
PM7_Electronigativity_ev	4.972
PM7_Back_Donation_Energy_ev	-1.34575
PM7_Electrophilicity_ev	2.2961902284971205
OPENEYE_Name	2-[[(3~{S})-3-hydroxyhexadecanoyl]amino]acetic acid
SMILES	C(=O)(CC(CCCCCCCCCCCCC)O)NCC(=O)O
Canonical_SMILES	CCCCCCCCCCCCC[C@@H](CC(=O)NCC(=O)O)O
InChI	1/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)14-17(21)19-15-18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23)/f/h19,22H
InChI_3D	1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)14-17(21)19-15-18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23)/t16-/m0/s1
AuxInfo	1/1/N:3,6,7,8,9,10,11,12,13,14,15,16,17,4,5,18,1,2,19,23,20,21,22/E:(22,23)/F:3,6,7,8,9,10,11,12,13,14,15,16,17,4,5,18,1,2,19,23,20,22,21/rA:58cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s4s17;s1s5;d1;d2;s2;s18;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;s19;s22;s23;/rC:;.5,2.5981,0;-7.5,-12.9904,0;-.5,-.866,0;0,1.7321,0;-7,-12.1244,0;-6.5,-11.2583,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-.134,-2.2321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1,.866,0;.25,3.8971,0;.299,-1.9821,0;
Duplicates	ChEBI182594_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182594_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182594_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182594_s0.sdf