CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180148_s0 (96070)

Formula C₂₂H₄₄O₃

MW 356.59

InChIKey MZXNTCGVKVBBBA-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 21

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.04

logP 7.1277

PSA 46.53

MR 110.725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.41454

PM7_Total_Energy_ev -4184.67732

PM7_Electronic_Energy_ev -34953.29048

PM7_Dipole_Debye 3.19835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev 0.801

PM7_COSMO_Area_square_ang 462.4

PM7_COSMO_Volue_cubic_ang 537.23

PM7_Electron_Affinity_ev -0.801

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 10.524

PM7_Global_Hardness_ev 5.262

PM7_Global_Softness_ev 0.19004180919802358

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -1.3155

PM7_Electrophilicity_ev 1.8909655074116305

OPENEYE_Name (13~{R})-13-methoxyhenicosanoic acid

SMILES C(=O)(CCCCCCCCCCCC(CCCCCCCC)OC)O

Canonical_SMILES CCCCCCCC[C@H](CCCCCCCCCCCC(=O)O)OC

InChI 1/C22H44O3/c1-3-4-5-6-12-15-18-21(25-2)19-16-13-10-8-7-9-11-14-17-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H44O3/c1-3-4-5-6-12-15-18-21(25-2)19-16-13-10-8-7-9-11-14-17-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)/t21-/m1/s1

AuxInfo 1/1/N:2,3,5,7,9,11,13,14,12,15,10,16,17,8,18,19,6,20,21,4,22,1,23,24,25/E:(23,24)/F:2,3,5,7,9,11,13,14,12,15,10,16,17,8,18,19,6,20,21,4,22,1,24,23,25/rA:69cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s11;s15;s16;s17;s18;s19;s20s21;d1;s1;s3s22;s2;s2;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;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:;-10.7321,-14.5885,0;-7.7321,-9.3923,0;-.5,-.866,0;-9.866,-15.0885,0;-1,-1.7321,0;-9,-15.5885,0;-1.5,-2.5981,0;-8.5,-14.7224,0;-2,-3.4641,0;-8,-13.8564,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-7.5,-12.9904,0;-4.5,-7.7942,0;-7,-12.1244,0;-5,-8.6603,0;-6.5,-11.2583,0;-5.5,-9.5263,0;-6,-10.3923,0;1,0,0;-.5,.866,0;-6.866,-9.8923,0;-10.9821,-15.0215,0;-10.4821,-14.1554,0;-11.1651,-14.3385,0;-7.9821,-9.8253,0;-7.4821,-8.9593,0;-8.1651,-9.1423,0;-.933,-.616,0;-.067,-1.116,0;-9.616,-14.6554,0;-10.116,-15.5215,0;-1.433,-1.4821,0;-.567,-1.9821,0;-8.567,-15.8385,0;-9.25,-16.0215,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.567,-10.6423,0;-.25,1.299,0;

Duplicates ChEBI180148_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180148_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180148_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180148_s0.sdf

Formula	C₂₂H₄₄O₃
MW	356.59
InChIKey	MZXNTCGVKVBBBA-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	21
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.04
logP	7.1277
PSA	46.53
MR	110.725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.41454
PM7_Total_Energy_ev	-4184.67732
PM7_Electronic_Energy_ev	-34953.29048
PM7_Dipole_Debye	3.19835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	0.801
PM7_COSMO_Area_square_ang	462.4
PM7_COSMO_Volue_cubic_ang	537.23
PM7_Electron_Affinity_ev	-0.801
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	10.524
PM7_Global_Hardness_ev	5.262
PM7_Global_Softness_ev	0.19004180919802358
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-1.3155
PM7_Electrophilicity_ev	1.8909655074116305
OPENEYE_Name	(13~{R})-13-methoxyhenicosanoic acid
SMILES	C(=O)(CCCCCCCCCCCC(CCCCCCCC)OC)O
Canonical_SMILES	CCCCCCCC[C@H](CCCCCCCCCCCC(=O)O)OC
InChI	1/C22H44O3/c1-3-4-5-6-12-15-18-21(25-2)19-16-13-10-8-7-9-11-14-17-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H44O3/c1-3-4-5-6-12-15-18-21(25-2)19-16-13-10-8-7-9-11-14-17-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)/t21-/m1/s1
AuxInfo	1/1/N:2,3,5,7,9,11,13,14,12,15,10,16,17,8,18,19,6,20,21,4,22,1,23,24,25/E:(23,24)/F:2,3,5,7,9,11,13,14,12,15,10,16,17,8,18,19,6,20,21,4,22,1,24,23,25/rA:69cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s11;s15;s16;s17;s18;s19;s20s21;d1;s1;s3s22;s2;s2;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;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:;-10.7321,-14.5885,0;-7.7321,-9.3923,0;-.5,-.866,0;-9.866,-15.0885,0;-1,-1.7321,0;-9,-15.5885,0;-1.5,-2.5981,0;-8.5,-14.7224,0;-2,-3.4641,0;-8,-13.8564,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-7.5,-12.9904,0;-4.5,-7.7942,0;-7,-12.1244,0;-5,-8.6603,0;-6.5,-11.2583,0;-5.5,-9.5263,0;-6,-10.3923,0;1,0,0;-.5,.866,0;-6.866,-9.8923,0;-10.9821,-15.0215,0;-10.4821,-14.1554,0;-11.1651,-14.3385,0;-7.9821,-9.8253,0;-7.4821,-8.9593,0;-8.1651,-9.1423,0;-.933,-.616,0;-.067,-1.116,0;-9.616,-14.6554,0;-10.116,-15.5215,0;-1.433,-1.4821,0;-.567,-1.9821,0;-8.567,-15.8385,0;-9.25,-16.0215,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.567,-10.6423,0;-.25,1.299,0;
Duplicates	ChEBI180148_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180148_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180148_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180148_s0.sdf