CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180037_s0 (95951)

Formula C₂₂H₄₂O₂

MW 338.57

InChIKey LHBAARNMEIXEDK-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 16

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.39

logP 7.5248

PSA 37.3

MR 109.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.24637

PM7_Total_Energy_ev -3862.3663

PM7_Electronic_Energy_ev -29637.19107

PM7_Dipole_Debye 2.35535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.153

PM7_LUMO_Energy_ev -0.105

PM7_COSMO_Area_square_ang 473.6

PM7_COSMO_Volue_cubic_ang 502.77

PM7_Electron_Affinity_ev 0.105

PM7_Ionization_Energy_ev 10.153

PM7_Energy_Gap_ev 10.048

PM7_Global_Hardness_ev 5.024

PM7_Global_Softness_ev 0.19904458598726116

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -1.256

PM7_Electrophilicity_ev 2.618097233280255

OPENEYE_Name (~{E},4~{R})-2,4-dimethylicos-2-enoic acid

SMILES C(=C(C(=O)O)C)C(C)CCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC[C@H](/C=C(/C(=O)O)C)C

InChI 1/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(3)22(23)24/h19-20H,4-18H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(3)22(23)24/h19-20H,4-18H2,1-3H3,(H,23,24)/b21-19+/t20-/m1/s1

AuxInfo 1/1/N:5,6,4,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,1,22,2,3,23,24/E:(23,24)/F:5,6,4,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,1,22,2,3,24,23/rA:66cCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;s2;;;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1s6s21;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;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:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-8.5,14.7224,0;.366,1.366,0;-8,13.8564,0;-7.5,12.9904,0;-7,12.1244,0;-6.5,11.2583,0;-6,10.3923,0;-5.5,9.5263,0;-5,8.6603,0;-4.5,7.7942,0;-4,6.9282,0;-3.5,6.0622,0;-3,5.1962,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-8.933,14.4724,0;-8.067,14.9724,0;-8.75,15.1554,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-7.567,14.1064,0;-8.433,13.6064,0;-7.067,13.2404,0;-7.933,12.7404,0;-6.567,12.3744,0;-7.433,11.8744,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.433,10.1423,0;-5.567,10.6423,0;-5.933,9.2763,0;-5.067,9.7763,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;1.25,-2.1651,0;

Duplicates ChEBI180037_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180037_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180037_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180037_s0.sdf

Formula	C₂₂H₄₂O₂
MW	338.57
InChIKey	LHBAARNMEIXEDK-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	16
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.39
logP	7.5248
PSA	37.3
MR	109.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.24637
PM7_Total_Energy_ev	-3862.3663
PM7_Electronic_Energy_ev	-29637.19107
PM7_Dipole_Debye	2.35535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.153
PM7_LUMO_Energy_ev	-0.105
PM7_COSMO_Area_square_ang	473.6
PM7_COSMO_Volue_cubic_ang	502.77
PM7_Electron_Affinity_ev	0.105
PM7_Ionization_Energy_ev	10.153
PM7_Energy_Gap_ev	10.048
PM7_Global_Hardness_ev	5.024
PM7_Global_Softness_ev	0.19904458598726116
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-1.256
PM7_Electrophilicity_ev	2.618097233280255
OPENEYE_Name	(~{E},4~{R})-2,4-dimethylicos-2-enoic acid
SMILES	C(=C(C(=O)O)C)C(C)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC[C@H](/C=C(/C(=O)O)C)C
InChI	1/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(3)22(23)24/h19-20H,4-18H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(3)22(23)24/h19-20H,4-18H2,1-3H3,(H,23,24)/b21-19+/t20-/m1/s1
AuxInfo	1/1/N:5,6,4,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,1,22,2,3,23,24/E:(23,24)/F:5,6,4,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,1,22,2,3,24,23/rA:66cCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;s2;;;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1s6s21;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;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:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-8.5,14.7224,0;.366,1.366,0;-8,13.8564,0;-7.5,12.9904,0;-7,12.1244,0;-6.5,11.2583,0;-6,10.3923,0;-5.5,9.5263,0;-5,8.6603,0;-4.5,7.7942,0;-4,6.9282,0;-3.5,6.0622,0;-3,5.1962,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-8.933,14.4724,0;-8.067,14.9724,0;-8.75,15.1554,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-7.567,14.1064,0;-8.433,13.6064,0;-7.067,13.2404,0;-7.933,12.7404,0;-6.567,12.3744,0;-7.433,11.8744,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.433,10.1423,0;-5.567,10.6423,0;-5.933,9.2763,0;-5.067,9.7763,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;1.25,-2.1651,0;
Duplicates	ChEBI180037_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180037_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180037_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180037_s0.sdf