CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186903 (101382)

Formula C₂₂H₃₅NO₄

MW 377.52

InChIKey IEDOAPXQRUEANC-DXAUXPAJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 19

Unbranched_Chain 10

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 3.31

logP 4.6946

PSA 86.63

MR 111.907

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.78491

PM7_Total_Energy_ev -4542.25142

PM7_Electronic_Energy_ev -41532.28369

PM7_Dipole_Debye 3.20016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 382.48

PM7_COSMO_Volue_cubic_ang 534.79

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 2.366486070060208

OPENEYE_Name 2-[[(5~{Z},8~{Z},10~{E},12~{S},14~{Z})-12-hydroxyicosa-5,8,10,14-tetraenoyl]amino]acetic acid

SMILES C(=CCC=CCCCC(=O)NCC(=O)O)C=CC(CC=CCCCCC)O

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

InChI 1/C22H35NO4/c1-2-3-4-5-10-13-16-20(24)17-14-11-8-6-7-9-12-15-18-21(25)23-19-22(26)27/h7-11,13-14,17,20,24H,2-6,12,15-16,18-19H2,1H3,(H,23,25)(H,26,27)/f/h23,26H

InChI_3D 1S/C22H35NO4/c1-2-3-4-5-10-13-16-20(24)17-14-11-8-6-7-9-12-15-18-21(25)23-19-22(26)27/h7-11,13-14,17,20,24H,2-6,12,15-16,18-19H2,1H3,(H,23,25)(H,26,27)/b9-7-,11-8-,13-10-,17-14+/t20-/m0/s1

AuxInfo 1/1/N:11,18,21,20,14,12,5,3,6,7,1,13,8,2,19,15,4,16,17,22,9,10,23,27,24,25,26/E:(26,27)/F:11,18,21,20,14,12,5,3,6,7,1,13,8,2,19,15,4,16,17,22,9,10,23,27,24,26,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;;s3s5;s6;s7;s8;s9;s10;s11;s13s16;s14;s18s20;s4s15;s9s17;d9;d10;s10;s22;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s27;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;1.5,2.5981,0;-2.5,-4.3301,0;-3,-3.4641,0;3.5,6.0622,0;4,8.6603,0;-5,-8.6603,0;0,1.7321,0;2,3.4641,0;-3,-5.1962,0;-2.5,-2.5981,0;3,5.1962,0;3.5,7.7942,0;-4.5,-7.7942,0;2.5,4.3301,0;-3.5,-6.0622,0;-4,-6.9282,0;-2,-1.7321,0;3,6.9282,0;4.5,6.0622,0;5,8.6603,0;3.5,9.5263,0;-2.866,-1.2321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.25,3.0311,0;1.75,2.1651,0;-2,-4.3301,0;-3.5,-3.4641,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-2.8481,0;-2.933,-2.3481,0;3.433,4.9462,0;2.567,5.4462,0;3.933,7.5442,0;3.067,8.0442,0;-4.067,-8.0442,0;-4.933,-7.5442,0;2.067,4.5801,0;2.933,4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-1.9821,0;2.5,6.9282,0;3.75,9.9593,0;-2.866,-.7321,0;

Duplicates ChEBI186903

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186903.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186903.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186903.sdf

Formula	C₂₂H₃₅NO₄
MW	377.52
InChIKey	IEDOAPXQRUEANC-DXAUXPAJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	19
Unbranched_Chain	10
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	3.31
logP	4.6946
PSA	86.63
MR	111.907
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.78491
PM7_Total_Energy_ev	-4542.25142
PM7_Electronic_Energy_ev	-41532.28369
PM7_Dipole_Debye	3.20016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	382.48
PM7_COSMO_Volue_cubic_ang	534.79
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	2.366486070060208
OPENEYE_Name	2-[[(5~{Z},8~{Z},10~{E},12~{S},14~{Z})-12-hydroxyicosa-5,8,10,14-tetraenoyl]amino]acetic acid
SMILES	C(=CCC=CCCCC(=O)NCC(=O)O)C=CC(CC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC[C@@H](/C=C/C=CC/C=CCCCC(=O)NCC(=O)O)O
InChI	1/C22H35NO4/c1-2-3-4-5-10-13-16-20(24)17-14-11-8-6-7-9-12-15-18-21(25)23-19-22(26)27/h7-11,13-14,17,20,24H,2-6,12,15-16,18-19H2,1H3,(H,23,25)(H,26,27)/f/h23,26H
InChI_3D	1S/C22H35NO4/c1-2-3-4-5-10-13-16-20(24)17-14-11-8-6-7-9-12-15-18-21(25)23-19-22(26)27/h7-11,13-14,17,20,24H,2-6,12,15-16,18-19H2,1H3,(H,23,25)(H,26,27)/b9-7-,11-8-,13-10-,17-14+/t20-/m0/s1
AuxInfo	1/1/N:11,18,21,20,14,12,5,3,6,7,1,13,8,2,19,15,4,16,17,22,9,10,23,27,24,25,26/E:(26,27)/F:11,18,21,20,14,12,5,3,6,7,1,13,8,2,19,15,4,16,17,22,9,10,23,27,24,26,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;;s3s5;s6;s7;s8;s9;s10;s11;s13s16;s14;s18s20;s4s15;s9s17;d9;d10;s10;s22;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s27;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;1.5,2.5981,0;-2.5,-4.3301,0;-3,-3.4641,0;3.5,6.0622,0;4,8.6603,0;-5,-8.6603,0;0,1.7321,0;2,3.4641,0;-3,-5.1962,0;-2.5,-2.5981,0;3,5.1962,0;3.5,7.7942,0;-4.5,-7.7942,0;2.5,4.3301,0;-3.5,-6.0622,0;-4,-6.9282,0;-2,-1.7321,0;3,6.9282,0;4.5,6.0622,0;5,8.6603,0;3.5,9.5263,0;-2.866,-1.2321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.25,3.0311,0;1.75,2.1651,0;-2,-4.3301,0;-3.5,-3.4641,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-2.8481,0;-2.933,-2.3481,0;3.433,4.9462,0;2.567,5.4462,0;3.933,7.5442,0;3.067,8.0442,0;-4.067,-8.0442,0;-4.933,-7.5442,0;2.067,4.5801,0;2.933,4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-1.9821,0;2.5,6.9282,0;3.75,9.9593,0;-2.866,-.7321,0;
Duplicates	ChEBI186903
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186903.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186903.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186903.sdf