CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187419_t0 (101842)

Formula C₂₁H₄₀O₃

MW 340.55

InChIKey HIOTZLCGSPKFPF-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 20

Unbranched_Chain 18

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 7.65

logP 6.6818

PSA 54.37

MR 105.033

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.87624

PM7_Total_Energy_ev -4008.10889

PM7_Electronic_Energy_ev -28913.67421

PM7_Dipole_Debye 3.05164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.484

PM7_LUMO_Energy_ev 0.285

PM7_COSMO_Area_square_ang 471.86

PM7_COSMO_Volue_cubic_ang 491.89

PM7_Electron_Affinity_ev -0.285

PM7_Ionization_Energy_ev 10.484

PM7_Energy_Gap_ev 10.769

PM7_Global_Hardness_ev 5.3845

PM7_Global_Softness_ev 0.18571826539140124

PM7_Chemical_Potential_ev -5.0995

PM7_Electronigativity_ev 5.0995

PM7_Back_Donation_Energy_ev -1.346125

PM7_Electrophilicity_ev 2.4147924830532084

OPENEYE_Name 3-oxohenicosanoic acid

SMILES C(=O)(CC(=O)O)CCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)CC(=O)O

InChI 1/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24/h2-19H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24/h2-19H2,1H3,(H,23,24)

AuxInfo 1/1/N:3,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,4,1,2,22,23,24/E:(23,24)/F:3,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,4,1,2,22,24,23/rA:64nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;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;s24;/rC:;-1,-1.7321,0;-9,15.5885,0;-.5,-.866,0;-.5,.866,0;-8.5,14.7224,0;-1,1.7321,0;-8,13.8564,0;-1.5,2.5981,0;-7.5,12.9904,0;-2,3.4641,0;-7,12.1244,0;-2.5,4.3301,0;-6.5,11.2583,0;-3,5.1962,0;-6,10.3923,0;-3.5,6.0622,0;-5.5,9.5263,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-8.567,15.8385,0;-9.433,15.3385,0;-9.25,16.0215,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-8.933,14.4724,0;-8.067,14.9724,0;-1.433,1.4821,0;-.567,1.9821,0;-8.433,13.6064,0;-7.567,14.1064,0;-1.933,2.3481,0;-1.067,2.8481,0;-7.933,12.7404,0;-7.067,13.2404,0;-2.433,3.2141,0;-1.567,3.7141,0;-7.433,11.8744,0;-6.567,12.3744,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.933,11.0083,0;-6.067,11.5083,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.433,10.1423,0;-5.567,10.6423,0;-3.067,6.3122,0;-3.933,5.8122,0;-5.933,9.2763,0;-5.067,9.7763,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.067,8.0442,0;-4.933,7.5442,0;-.75,-3.0311,0;

Duplicates ChEBI187419_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187419_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187419_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187419_t0.sdf

Formula	C₂₁H₄₀O₃
MW	340.55
InChIKey	HIOTZLCGSPKFPF-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	20
Unbranched_Chain	18
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	7.65
logP	6.6818
PSA	54.37
MR	105.033
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.87624
PM7_Total_Energy_ev	-4008.10889
PM7_Electronic_Energy_ev	-28913.67421
PM7_Dipole_Debye	3.05164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.484
PM7_LUMO_Energy_ev	0.285
PM7_COSMO_Area_square_ang	471.86
PM7_COSMO_Volue_cubic_ang	491.89
PM7_Electron_Affinity_ev	-0.285
PM7_Ionization_Energy_ev	10.484
PM7_Energy_Gap_ev	10.769
PM7_Global_Hardness_ev	5.3845
PM7_Global_Softness_ev	0.18571826539140124
PM7_Chemical_Potential_ev	-5.0995
PM7_Electronigativity_ev	5.0995
PM7_Back_Donation_Energy_ev	-1.346125
PM7_Electrophilicity_ev	2.4147924830532084
OPENEYE_Name	3-oxohenicosanoic acid
SMILES	C(=O)(CC(=O)O)CCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)CC(=O)O
InChI	1/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24/h2-19H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24/h2-19H2,1H3,(H,23,24)
AuxInfo	1/1/N:3,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,4,1,2,22,23,24/E:(23,24)/F:3,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,4,1,2,22,24,23/rA:64nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;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;s24;/rC:;-1,-1.7321,0;-9,15.5885,0;-.5,-.866,0;-.5,.866,0;-8.5,14.7224,0;-1,1.7321,0;-8,13.8564,0;-1.5,2.5981,0;-7.5,12.9904,0;-2,3.4641,0;-7,12.1244,0;-2.5,4.3301,0;-6.5,11.2583,0;-3,5.1962,0;-6,10.3923,0;-3.5,6.0622,0;-5.5,9.5263,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-8.567,15.8385,0;-9.433,15.3385,0;-9.25,16.0215,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-8.933,14.4724,0;-8.067,14.9724,0;-1.433,1.4821,0;-.567,1.9821,0;-8.433,13.6064,0;-7.567,14.1064,0;-1.933,2.3481,0;-1.067,2.8481,0;-7.933,12.7404,0;-7.067,13.2404,0;-2.433,3.2141,0;-1.567,3.7141,0;-7.433,11.8744,0;-6.567,12.3744,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.933,11.0083,0;-6.067,11.5083,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.433,10.1423,0;-5.567,10.6423,0;-3.067,6.3122,0;-3.933,5.8122,0;-5.933,9.2763,0;-5.067,9.7763,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.067,8.0442,0;-4.933,7.5442,0;-.75,-3.0311,0;
Duplicates	ChEBI187419_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187419_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187419_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187419_t0.sdf