CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03756 (4041)

Formula C₂₂H₃₂O₂

MW 328.49

InChIKey MBMBGCFOFBJSGT-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 21

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 0

XLogP3 0

XLogP 4.82

logP 6.5489

PSA 37.3

MR 106.796

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.5021

PM7_Total_Energy_ev -3723.41062

PM7_Electronic_Energy_ev -32354.25619

PM7_Dipole_Debye 1.82442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev 0.693

PM7_COSMO_Area_square_ang 359.04

PM7_COSMO_Volue_cubic_ang 487.27

PM7_Electron_Affinity_ev -0.693

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 10.174

PM7_Global_Hardness_ev 5.087

PM7_Global_Softness_ev 0.19657951641438962

PM7_Chemical_Potential_ev -4.394

PM7_Electronigativity_ev 4.394

PM7_Back_Donation_Energy_ev -1.27175

PM7_Electrophilicity_ev 1.8977035580892472

OPENEYE_Name (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoic acid

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)O

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O

InChI 1/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

AuxInfo 1/1/N:14,20,11,9,18,7,5,16,3,1,15,2,4,17,6,8,19,10,12,21,22,13,23,24/E:(23,24)/F:14,20,11,9,18,7,5,16,3,1,15,2,4,17,6,8,19,10,12,21,22,13,24,23/rA:56nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s14;s12;s13s21;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;-2,6.9282,0;-5.5,-2.5981,0;-1.5,7.7942,0;-3,10.3923,0;-4.5,-4.3301,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-5,-3.4641,0;-2,8.6603,0;-2.5,9.5263,0;-2.5,11.2583,0;-4,10.3923,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-5.25,-1.299,0;-2.5,6.9282,0;-6,-2.5981,0;-1,7.7942,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.433,8.4103,0;-1.567,8.9103,0;-2.067,9.7763,0;-2.933,9.2763,0;-4.25,10.8253,0;

Duplicates DB03756

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03756.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03756.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03756.sdf

Formula	C₂₂H₃₂O₂
MW	328.49
InChIKey	MBMBGCFOFBJSGT-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	21
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	0
XLogP3	0
XLogP	4.82
logP	6.5489
PSA	37.3
MR	106.796
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.5021
PM7_Total_Energy_ev	-3723.41062
PM7_Electronic_Energy_ev	-32354.25619
PM7_Dipole_Debye	1.82442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	0.693
PM7_COSMO_Area_square_ang	359.04
PM7_COSMO_Volue_cubic_ang	487.27
PM7_Electron_Affinity_ev	-0.693
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	10.174
PM7_Global_Hardness_ev	5.087
PM7_Global_Softness_ev	0.19657951641438962
PM7_Chemical_Potential_ev	-4.394
PM7_Electronigativity_ev	4.394
PM7_Back_Donation_Energy_ev	-1.27175
PM7_Electrophilicity_ev	1.8977035580892472
OPENEYE_Name	(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoic acid
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)O
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O
InChI	1/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
AuxInfo	1/1/N:14,20,11,9,18,7,5,16,3,1,15,2,4,17,6,8,19,10,12,21,22,13,23,24/E:(23,24)/F:14,20,11,9,18,7,5,16,3,1,15,2,4,17,6,8,19,10,12,21,22,13,24,23/rA:56nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s14;s12;s13s21;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;-2,6.9282,0;-5.5,-2.5981,0;-1.5,7.7942,0;-3,10.3923,0;-4.5,-4.3301,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-5,-3.4641,0;-2,8.6603,0;-2.5,9.5263,0;-2.5,11.2583,0;-4,10.3923,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-5.25,-1.299,0;-2.5,6.9282,0;-6,-2.5981,0;-1,7.7942,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.433,8.4103,0;-1.567,8.9103,0;-2.067,9.7763,0;-2.933,9.2763,0;-4.25,10.8253,0;
Duplicates	DB03756
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03756.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03756.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03756.sdf