CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183555 (98365)

Formula C₂₂H₄₂O₃

MW 354.57

InChIKey BODATZSSGBZDGB-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 21

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.54

logP 7.0719

PSA 54.37

MR 109.84

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.06324

PM7_Total_Energy_ev -4158.21656

PM7_Electronic_Energy_ev -30080.83832

PM7_Dipole_Debye 4.87567

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.108

PM7_LUMO_Energy_ev 0.798

PM7_COSMO_Area_square_ang 494.48

PM7_COSMO_Volue_cubic_ang 518.72

PM7_Electron_Affinity_ev -0.798

PM7_Ionization_Energy_ev 10.108

PM7_Energy_Gap_ev 10.906

PM7_Global_Hardness_ev 5.453

PM7_Global_Softness_ev 0.18338529249954152

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -1.36325

PM7_Electrophilicity_ev 1.986890243902439

OPENEYE_Name 21-oxodocosanoic acid

SMILES C(=O)(C)CCCCCCCCCCCCCCCCCCCC(=O)O

Canonical_SMILES CC(=O)CCCCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C22H42O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-20H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H42O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-20H2,1H3,(H,24,25)

AuxInfo 1/1/N:3,22,20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,4,5,1,2,23,24,25/E:(24,25)/F:3,22,20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,4,5,1,2,23,25,24/rA:67nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;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;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;-10,17.3205,0;-.5,-.866,0;-.5,.866,0;-9.5,16.4545,0;-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;-7.5,12.9904,0;-3,5.1962,0;-7,12.1244,0;-3.5,6.0622,0;-6.5,11.2583,0;-4,6.9282,0;-6,10.3923,0;-4.5,7.7942,0;-5.5,9.5263,0;-5,8.6603,0;1,0,0;-9.5,18.1865,0;-11,17.3205,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-9.067,16.7045,0;-9.933,16.2045,0;-1.433,1.4821,0;-.567,1.9821,0;-8.567,15.8385,0;-9.433,15.3385,0;-1.933,2.3481,0;-1.067,2.8481,0;-8.067,14.9724,0;-8.933,14.4724,0;-2.433,3.2141,0;-1.567,3.7141,0;-7.567,14.1064,0;-8.433,13.6064,0;-2.933,4.0801,0;-2.067,4.5801,0;-7.067,13.2404,0;-7.933,12.7404,0;-3.433,4.9462,0;-2.567,5.4462,0;-6.567,12.3744,0;-7.433,11.8744,0;-3.933,5.8122,0;-3.067,6.3122,0;-6.067,11.5083,0;-6.933,11.0083,0;-4.433,6.6782,0;-3.567,7.1782,0;-5.567,10.6423,0;-6.433,10.1423,0;-4.933,7.5442,0;-4.067,8.0442,0;-5.067,9.7763,0;-5.933,9.2763,0;-5.433,8.4103,0;-4.567,8.9103,0;-11.25,17.7535,0;

Duplicates ChEBI183555

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183555.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183555.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183555.sdf

Formula	C₂₂H₄₂O₃
MW	354.57
InChIKey	BODATZSSGBZDGB-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	21
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.54
logP	7.0719
PSA	54.37
MR	109.84
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.06324
PM7_Total_Energy_ev	-4158.21656
PM7_Electronic_Energy_ev	-30080.83832
PM7_Dipole_Debye	4.87567
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.108
PM7_LUMO_Energy_ev	0.798
PM7_COSMO_Area_square_ang	494.48
PM7_COSMO_Volue_cubic_ang	518.72
PM7_Electron_Affinity_ev	-0.798
PM7_Ionization_Energy_ev	10.108
PM7_Energy_Gap_ev	10.906
PM7_Global_Hardness_ev	5.453
PM7_Global_Softness_ev	0.18338529249954152
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-1.36325
PM7_Electrophilicity_ev	1.986890243902439
OPENEYE_Name	21-oxodocosanoic acid
SMILES	C(=O)(C)CCCCCCCCCCCCCCCCCCCC(=O)O
Canonical_SMILES	CC(=O)CCCCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C22H42O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-20H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H42O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-20H2,1H3,(H,24,25)
AuxInfo	1/1/N:3,22,20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,4,5,1,2,23,24,25/E:(24,25)/F:3,22,20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,4,5,1,2,23,25,24/rA:67nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;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;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;-10,17.3205,0;-.5,-.866,0;-.5,.866,0;-9.5,16.4545,0;-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;-7.5,12.9904,0;-3,5.1962,0;-7,12.1244,0;-3.5,6.0622,0;-6.5,11.2583,0;-4,6.9282,0;-6,10.3923,0;-4.5,7.7942,0;-5.5,9.5263,0;-5,8.6603,0;1,0,0;-9.5,18.1865,0;-11,17.3205,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-9.067,16.7045,0;-9.933,16.2045,0;-1.433,1.4821,0;-.567,1.9821,0;-8.567,15.8385,0;-9.433,15.3385,0;-1.933,2.3481,0;-1.067,2.8481,0;-8.067,14.9724,0;-8.933,14.4724,0;-2.433,3.2141,0;-1.567,3.7141,0;-7.567,14.1064,0;-8.433,13.6064,0;-2.933,4.0801,0;-2.067,4.5801,0;-7.067,13.2404,0;-7.933,12.7404,0;-3.433,4.9462,0;-2.567,5.4462,0;-6.567,12.3744,0;-7.433,11.8744,0;-3.933,5.8122,0;-3.067,6.3122,0;-6.067,11.5083,0;-6.933,11.0083,0;-4.433,6.6782,0;-3.567,7.1782,0;-5.567,10.6423,0;-6.433,10.1423,0;-4.933,7.5442,0;-4.067,8.0442,0;-5.067,9.7763,0;-5.933,9.2763,0;-5.433,8.4103,0;-4.567,8.9103,0;-11.25,17.7535,0;
Duplicates	ChEBI183555
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183555.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183555.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183555.sdf