CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12990_s0 (10756)

Formula C₂₄H₃₈O₃

MW 374.56

InChIKey VOGXDRFFBBLZBT-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 18

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 6.7879

PSA 46.53

MR 117.969

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.04006

PM7_Total_Energy_ev -4345.7729

PM7_Electronic_Energy_ev -41176.62049

PM7_Dipole_Debye 2.51174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.472

PM7_LUMO_Energy_ev 0.7

PM7_COSMO_Area_square_ang 392.91

PM7_COSMO_Volue_cubic_ang 558.08

PM7_Electron_Affinity_ev -0.7

PM7_Ionization_Energy_ev 9.472

PM7_Energy_Gap_ev 10.172

PM7_Global_Hardness_ev 5.086

PM7_Global_Softness_ev 0.19661816751867872

PM7_Chemical_Potential_ev -4.386

PM7_Electronigativity_ev 4.386

PM7_Back_Donation_Energy_ev -1.2715

PM7_Electrophilicity_ev 1.8911714510420763

OPENEYE_Name (2~{S})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoxy]butanoic acid

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

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCO[C@H](C(=O)O)CC

InChI 1/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/b6-5-,9-8-,12-11-,15-14-,18-17-/t23-/m0/s1

AuxInfo 1/1/N:12,13,18,20,9,7,16,5,3,14,1,2,15,4,6,17,8,10,19,21,22,23,24,11,25,26,27/E:(25,26)/F:12,13,18,20,9,7,16,5,3,14,1,2,15,4,6,17,8,10,19,21,22,23,24,11,26,25,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10;s13;s19;s21;s22;s11s20;d11;s11;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;-5.5,-7.0622,0;-2,6.9282,0;-5.5,-4.0622,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;-.5,-6.0622,0;-5.5,-5.0622,0;-1.5,-6.0622,0;-2.5,-6.0622,0;-3.5,-6.0622,0;-5.5,-6.0622,0;-4.634,-7.5622,0;-6.366,-7.5622,0;-4.5,-6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;.75,-6.4952,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-5,-4.0622,0;-6,-4.0622,0;-5.5,-3.5622,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;-.5,-5.5622,0;-.5,-6.5622,0;-6,-5.0622,0;-5,-5.0622,0;-1.5,-5.5622,0;-1.5,-6.5622,0;-2.5,-5.5622,0;-2.5,-6.5622,0;-3.5,-5.5622,0;-3.5,-6.5622,0;-6,-6.0622,0;-6.366,-8.0622,0;

Duplicates DB12990_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12990_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12990_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12990_s0.sdf

Formula	C₂₄H₃₈O₃
MW	374.56
InChIKey	VOGXDRFFBBLZBT-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	18
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	6.7879
PSA	46.53
MR	117.969
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.04006
PM7_Total_Energy_ev	-4345.7729
PM7_Electronic_Energy_ev	-41176.62049
PM7_Dipole_Debye	2.51174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.472
PM7_LUMO_Energy_ev	0.7
PM7_COSMO_Area_square_ang	392.91
PM7_COSMO_Volue_cubic_ang	558.08
PM7_Electron_Affinity_ev	-0.7
PM7_Ionization_Energy_ev	9.472
PM7_Energy_Gap_ev	10.172
PM7_Global_Hardness_ev	5.086
PM7_Global_Softness_ev	0.19661816751867872
PM7_Chemical_Potential_ev	-4.386
PM7_Electronigativity_ev	4.386
PM7_Back_Donation_Energy_ev	-1.2715
PM7_Electrophilicity_ev	1.8911714510420763
OPENEYE_Name	(2~{S})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
SMILES	C(=CCC=CCC=CCCCCOC(C(=O)O)CC)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCO[C@H](C(=O)O)CC
InChI	1/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/b6-5-,9-8-,12-11-,15-14-,18-17-/t23-/m0/s1
AuxInfo	1/1/N:12,13,18,20,9,7,16,5,3,14,1,2,15,4,6,17,8,10,19,21,22,23,24,11,25,26,27/E:(25,26)/F:12,13,18,20,9,7,16,5,3,14,1,2,15,4,6,17,8,10,19,21,22,23,24,11,26,25,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10;s13;s19;s21;s22;s11s20;d11;s11;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;-5.5,-7.0622,0;-2,6.9282,0;-5.5,-4.0622,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;-.5,-6.0622,0;-5.5,-5.0622,0;-1.5,-6.0622,0;-2.5,-6.0622,0;-3.5,-6.0622,0;-5.5,-6.0622,0;-4.634,-7.5622,0;-6.366,-7.5622,0;-4.5,-6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;.75,-6.4952,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-5,-4.0622,0;-6,-4.0622,0;-5.5,-3.5622,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;-.5,-5.5622,0;-.5,-6.5622,0;-6,-5.0622,0;-5,-5.0622,0;-1.5,-5.5622,0;-1.5,-6.5622,0;-2.5,-5.5622,0;-2.5,-6.5622,0;-3.5,-5.5622,0;-3.5,-6.5622,0;-6,-6.0622,0;-6.366,-8.0622,0;
Duplicates	DB12990_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12990_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12990_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12990_s0.sdf