CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187962 (102327)

Formula C₂₁H₄₀O₂

MW 324.55

InChIKey VXCUECWODRDENC-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 19

Unbranched_Chain 20

Chiral_Centers 0

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 7.59

logP 7.2788

PSA 37.3

MR 104.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.44142

PM7_Total_Energy_ev -3712.25045

PM7_Electronic_Energy_ev -31998.00138

PM7_Dipole_Debye 1.6254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev 0.831

PM7_COSMO_Area_square_ang 400.59

PM7_COSMO_Volue_cubic_ang 502.71

PM7_Electron_Affinity_ev -0.831

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 10.453

PM7_Global_Hardness_ev 5.2265

PM7_Global_Softness_ev 0.19133263178035015

PM7_Chemical_Potential_ev -4.3955

PM7_Electronigativity_ev 4.3955

PM7_Back_Donation_Energy_ev -1.306625

PM7_Electrophilicity_ev 1.8483134267674353

OPENEYE_Name (~{Z})-henicos-12-enoic acid

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

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCC(=O)O

InChI 1/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h9-10H,2-8,11-20H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h9-10H,2-8,11-20H2,1H3,(H,22,23)/b10-9-

AuxInfo 1/1/N:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,21,19,15,11,7,3,22,23/E:(22,23)/F:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,21,19,15,11,7,3,23,22/rA:63nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15;s18;s19s20;d3;s3;s1;s2;s4;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;s23;/rC:;-.5,-.866,0;5,-10.3923,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;4.5,-9.5263,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;4,-8.6603,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;3.5,-7.7942,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;4.5,-11.2583,0;6,-10.3923,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;4.067,-9.7763,0;4.933,-9.2763,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.567,-7.1782,0;3.433,-6.6782,0;2.433,-4.9462,0;1.567,-5.4462,0;2.067,-6.3122,0;2.933,-5.8122,0;6.25,-10.8253,0;

Duplicates ChEBI187962

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187962.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187962.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187962.sdf

Formula	C₂₁H₄₀O₂
MW	324.55
InChIKey	VXCUECWODRDENC-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	19
Unbranched_Chain	20
Chiral_Centers	0
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	7.59
logP	7.2788
PSA	37.3
MR	104.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.44142
PM7_Total_Energy_ev	-3712.25045
PM7_Electronic_Energy_ev	-31998.00138
PM7_Dipole_Debye	1.6254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	0.831
PM7_COSMO_Area_square_ang	400.59
PM7_COSMO_Volue_cubic_ang	502.71
PM7_Electron_Affinity_ev	-0.831
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	10.453
PM7_Global_Hardness_ev	5.2265
PM7_Global_Softness_ev	0.19133263178035015
PM7_Chemical_Potential_ev	-4.3955
PM7_Electronigativity_ev	4.3955
PM7_Back_Donation_Energy_ev	-1.306625
PM7_Electrophilicity_ev	1.8483134267674353
OPENEYE_Name	(~{Z})-henicos-12-enoic acid
SMILES	C(=CCCCCCCCCCCC(=O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCC(=O)O
InChI	1/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h9-10H,2-8,11-20H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h9-10H,2-8,11-20H2,1H3,(H,22,23)/b10-9-
AuxInfo	1/1/N:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,21,19,15,11,7,3,22,23/E:(22,23)/F:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,21,19,15,11,7,3,23,22/rA:63nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15;s18;s19s20;d3;s3;s1;s2;s4;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;s23;/rC:;-.5,-.866,0;5,-10.3923,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;4.5,-9.5263,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;4,-8.6603,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;3.5,-7.7942,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;4.5,-11.2583,0;6,-10.3923,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;4.067,-9.7763,0;4.933,-9.2763,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.567,-7.1782,0;3.433,-6.6782,0;2.433,-4.9462,0;1.567,-5.4462,0;2.067,-6.3122,0;2.933,-5.8122,0;6.25,-10.8253,0;
Duplicates	ChEBI187962
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187962.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187962.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187962.sdf