CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189329 (103576)

Formula C₂₂H₃₇NO₃

MW 363.54

InChIKey IDHWXSORJXHAOU-HPRFPMAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

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 4.3

logP 5.5155

PSA 66.4

MR 111.22

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.47414

PM7_Total_Energy_ev -4275.06816

PM7_Electronic_Energy_ev -35861.86951

PM7_Dipole_Debye 3.0043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 438.19

PM7_COSMO_Volue_cubic_ang 527.41

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.77

PM7_Global_Hardness_ev 4.385

PM7_Global_Softness_ev 0.22805017103762829

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -1.09625

PM7_Electrophilicity_ev 2.6832612314709237

OPENEYE_Name 2-[[(2~{E},4~{E},6~{S},8~{R},10~{E})-4,6,8,10,14-pentamethylpentadeca-2,4,10-trienoyl]amino]acetic acid

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

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

InChI 1/C22H37NO3/c1-16(2)8-7-9-17(3)12-19(5)14-20(6)13-18(4)10-11-21(24)23-15-22(25)26/h9-11,13,16,19-20H,7-8,12,14-15H2,1-6H3,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C22H37NO3/c1-16(2)8-7-9-17(3)12-19(5)14-20(6)13-18(4)10-11-21(24)23-15-22(25)26/h9-11,13,16,19-20H,7-8,12,14-15H2,1-6H3,(H,23,24)(H,25,26)/b11-10+,17-9+,18-13+/t19-,20+/m0/s1

AuxInfo 1/1/N:12,13,10,9,14,11,15,18,4,1,2,16,3,19,17,21,6,5,22,20,7,8,23,24,25,26/E:(1,2)(25,26)/F:12,13,10,9,14,11,15,18,4,1,2,16,3,19,17,21,6,5,22,20,7,8,23,24,26,25/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1w3;w4;s2;;s5;s6;;;;;s4;s6;s8;s15;;s3s11s19;s12s13s18;s14s16s19;s7s17;d7;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s26;/rC:;-.5,-.866,0;0,1.7321,0;3.5,4.5981,0;-.5,.866,0;3,3.7321,0;0,-1.7321,0;.5,-4.3301,0;-1.5,.866,0;3.5,2.866,0;2,1.7321,0;6.5,5.5981,0;7.5,4.5981,0;1,4.7321,0;4.5,4.5981,0;2,3.7321,0;0,-3.4641,0;5.5,4.5981,0;1,2.7321,0;1,1.7321,0;6.5,4.5981,0;1,3.7321,0;-.5,-2.5981,0;1,-1.7321,0;0,-5.1962,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;3.25,5.0311,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;3.933,3.116,0;3.067,2.616,0;3.75,2.433,0;2,2.2321,0;2,1.2321,0;2.5,1.7321,0;6,5.5981,0;7,5.5981,0;6.5,6.0981,0;7.5,5.0981,0;7.5,4.0981,0;8,4.5981,0;1.5,4.7321,0;.5,4.7321,0;1,5.2321,0;4.5,5.0981,0;4.5,4.0981,0;2,3.2321,0;2,4.232,0;-.433,-3.7141,0;.433,-3.2141,0;5.5,5.0981,0;5.5,4.0981,0;1.5,2.7321,0;.5,2.7321,0;1,1.2321,0;6.5,4.0981,0;.5,3.7321,0;-1,-2.5981,0;1.75,-4.7631,0;

Duplicates ChEBI189329

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189329.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189329.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189329.sdf

Formula	C₂₂H₃₇NO₃
MW	363.54
InChIKey	IDHWXSORJXHAOU-HPRFPMAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
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	4.3
logP	5.5155
PSA	66.4
MR	111.22
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.47414
PM7_Total_Energy_ev	-4275.06816
PM7_Electronic_Energy_ev	-35861.86951
PM7_Dipole_Debye	3.0043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	438.19
PM7_COSMO_Volue_cubic_ang	527.41
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.77
PM7_Global_Hardness_ev	4.385
PM7_Global_Softness_ev	0.22805017103762829
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-1.09625
PM7_Electrophilicity_ev	2.6832612314709237
OPENEYE_Name	2-[[(2~{E},4~{E},6~{S},8~{R},10~{E})-4,6,8,10,14-pentamethylpentadeca-2,4,10-trienoyl]amino]acetic acid
SMILES	C(=CC(=O)NCC(=O)O)C(=CC(C)CC(C)CC(=CCCC(C)C)C)C
Canonical_SMILES	C[C@@H](C/C(=C/CCC(C)C)/C)C[C@@H](/C=C(/C=C/C(=O)NCC(=O)O)C)C
InChI	1/C22H37NO3/c1-16(2)8-7-9-17(3)12-19(5)14-20(6)13-18(4)10-11-21(24)23-15-22(25)26/h9-11,13,16,19-20H,7-8,12,14-15H2,1-6H3,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C22H37NO3/c1-16(2)8-7-9-17(3)12-19(5)14-20(6)13-18(4)10-11-21(24)23-15-22(25)26/h9-11,13,16,19-20H,7-8,12,14-15H2,1-6H3,(H,23,24)(H,25,26)/b11-10+,17-9+,18-13+/t19-,20+/m0/s1
AuxInfo	1/1/N:12,13,10,9,14,11,15,18,4,1,2,16,3,19,17,21,6,5,22,20,7,8,23,24,25,26/E:(1,2)(25,26)/F:12,13,10,9,14,11,15,18,4,1,2,16,3,19,17,21,6,5,22,20,7,8,23,24,26,25/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1w3;w4;s2;;s5;s6;;;;;s4;s6;s8;s15;;s3s11s19;s12s13s18;s14s16s19;s7s17;d7;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s26;/rC:;-.5,-.866,0;0,1.7321,0;3.5,4.5981,0;-.5,.866,0;3,3.7321,0;0,-1.7321,0;.5,-4.3301,0;-1.5,.866,0;3.5,2.866,0;2,1.7321,0;6.5,5.5981,0;7.5,4.5981,0;1,4.7321,0;4.5,4.5981,0;2,3.7321,0;0,-3.4641,0;5.5,4.5981,0;1,2.7321,0;1,1.7321,0;6.5,4.5981,0;1,3.7321,0;-.5,-2.5981,0;1,-1.7321,0;0,-5.1962,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;3.25,5.0311,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;3.933,3.116,0;3.067,2.616,0;3.75,2.433,0;2,2.2321,0;2,1.2321,0;2.5,1.7321,0;6,5.5981,0;7,5.5981,0;6.5,6.0981,0;7.5,5.0981,0;7.5,4.0981,0;8,4.5981,0;1.5,4.7321,0;.5,4.7321,0;1,5.2321,0;4.5,5.0981,0;4.5,4.0981,0;2,3.2321,0;2,4.232,0;-.433,-3.7141,0;.433,-3.2141,0;5.5,5.0981,0;5.5,4.0981,0;1.5,2.7321,0;.5,2.7321,0;1,1.2321,0;6.5,4.0981,0;.5,3.7321,0;-1,-2.5981,0;1.75,-4.7631,0;
Duplicates	ChEBI189329
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189329.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189329.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189329.sdf