CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183120 (97977)

Formula C₂₂H₄₂O₄

MW 370.57

InChIKey XEDQAKSTEWMQIR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 22

Unbranched_Chain 18

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.27

logP 5.3104

PSA 66.76

MR 111.003

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.42373

PM7_Total_Energy_ev -4452.03537

PM7_Electronic_Energy_ev -41269.13682

PM7_Dipole_Debye 1.97534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev 1.107

PM7_COSMO_Area_square_ang 417.04

PM7_COSMO_Volue_cubic_ang 546.52

PM7_Electron_Affinity_ev -1.107

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 10.584

PM7_Global_Hardness_ev 5.292

PM7_Global_Softness_ev 0.1889644746787604

PM7_Chemical_Potential_ev -4.185

PM7_Electronigativity_ev 4.185

PM7_Back_Donation_Energy_ev -1.323

PM7_Electrophilicity_ev 1.654783163265306

OPENEYE_Name [2-hydroxy-1-(hydroxymethyl)ethyl] (~{E})-nonadec-9-enoate

SMILES C(=CCCCCCCCCC)CCCCCCCC(=O)OC(CO)CO

Canonical_SMILES CCCCCCCCC/C=C/CCCCCCCC(=O)OC(CO)CO

InChI 1/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-21(19-23)20-24/h10-11,21,23-24H,2-9,12-20H2,1H3

InChI_3D 1S/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-21(19-23)20-24/h10-11,21,23-24H,2-9,12-20H2,1H3/b11-10+

AuxInfo 1/0/N:4,8,12,16,19,18,14,10,6,2,1,5,9,13,17,15,11,7,20,21,22,3,24,25,23,26/E:(19,20)(23,24)/rA:68nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16s18;;;s20s21;d3;s20;s21;s3s22;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;s22;s24;s25;/rC:;-.5,-.866,0;-4,6.9282,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;3.5,-7.7942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;3,-6.9282,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;2.5,-6.0622,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-3.5,7.7942,0;-3.7679,8.7942,0;-7.232,6.7942,0;-5,6.9282,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-3.7679,9.2942,0;-7.232,6.2942,0;

Duplicates ChEBI183120

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183120.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183120.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183120.sdf

Formula	C₂₂H₄₂O₄
MW	370.57
InChIKey	XEDQAKSTEWMQIR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	22
Unbranched_Chain	18
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.27
logP	5.3104
PSA	66.76
MR	111.003
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.42373
PM7_Total_Energy_ev	-4452.03537
PM7_Electronic_Energy_ev	-41269.13682
PM7_Dipole_Debye	1.97534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	1.107
PM7_COSMO_Area_square_ang	417.04
PM7_COSMO_Volue_cubic_ang	546.52
PM7_Electron_Affinity_ev	-1.107
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	10.584
PM7_Global_Hardness_ev	5.292
PM7_Global_Softness_ev	0.1889644746787604
PM7_Chemical_Potential_ev	-4.185
PM7_Electronigativity_ev	4.185
PM7_Back_Donation_Energy_ev	-1.323
PM7_Electrophilicity_ev	1.654783163265306
OPENEYE_Name	[2-hydroxy-1-(hydroxymethyl)ethyl] (~{E})-nonadec-9-enoate
SMILES	C(=CCCCCCCCCC)CCCCCCCC(=O)OC(CO)CO
Canonical_SMILES	CCCCCCCCC/C=C/CCCCCCCC(=O)OC(CO)CO
InChI	1/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-21(19-23)20-24/h10-11,21,23-24H,2-9,12-20H2,1H3
InChI_3D	1S/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-21(19-23)20-24/h10-11,21,23-24H,2-9,12-20H2,1H3/b11-10+
AuxInfo	1/0/N:4,8,12,16,19,18,14,10,6,2,1,5,9,13,17,15,11,7,20,21,22,3,24,25,23,26/E:(19,20)(23,24)/rA:68nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16s18;;;s20s21;d3;s20;s21;s3s22;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;s22;s24;s25;/rC:;-.5,-.866,0;-4,6.9282,0;4,-8.6603,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;3.5,-7.7942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;3,-6.9282,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;2.5,-6.0622,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-3.5,7.7942,0;-3.7679,8.7942,0;-7.232,6.7942,0;-5,6.9282,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-3.7679,9.2942,0;-7.232,6.2942,0;
Duplicates	ChEBI183120
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183120.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183120.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183120.sdf