CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190994_s0_p0 (104860)

Formula C₃₄H₆₂O₄

MW 534.86

InChIKey FDSFLDJPHDADDJ-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 31

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 12.21

logP 10.8875

PSA 63.6

MR 167.661

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.15326

PM7_Total_Energy_ev -6197.22886

PM7_Electronic_Energy_ev -73022.63279

PM7_Dipole_Debye 1.13157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev 0.566

PM7_COSMO_Area_square_ang 537.64

PM7_COSMO_Volue_cubic_ang 817.41

PM7_Electron_Affinity_ev -0.566

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 10.16

PM7_Global_Hardness_ev 5.08

PM7_Global_Softness_ev 0.1968503937007874

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -1.27

PM7_Electrophilicity_ev 2.005531102362205

OPENEYE_Name (2~{S})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxytetradecanoic acid

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(C(=O)O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC[C@@H](C(=O)O)OC(=O)CCCCCCCCC/C=CC/C=CCCCCC

InChI 1/C34H62O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33(35)38-32(34(36)37)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,32H,3-10,12,14-15,18-31H2,1-2H3,(H,36,37)/f/h36H

InChI_3D 1S/C34H62O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33(35)38-32(34(36)37)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,32H,3-10,12,14-15,18-31H2,1-2H3,(H,36,37)/b13-11-,17-16-/t32-/m0/s1

AuxInfo 1/1/N:7,8,13,14,18,19,15,22,10,25,3,27,1,28,9,2,4,11,16,20,23,29,26,30,24,31,21,32,17,33,12,34,5,6,35,36,37,38/E:(36,37)/F:7,8,13,14,18,19,15,22,10,25,3,27,1,28,9,2,4,11,16,20,23,29,26,30,24,31,21,32,17,33,12,34,5,6,35,37,36,38/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s7;s8;s10;s11;s12;s13s15;s14;s16;s17;s19;s20;s21;s22;s23s24;s25;s27;s28;s29;s30;s31;s32;s6s33;d5;d6;s6;s5s34;s1;s2;s3;s4;s7;s7;s7;s8;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;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s37;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.5,2.5981,0;12,1.7321,0;2,-5.1962,0;11,-10.2679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,2.5981,0;1.5,-4.3301,0;11,-9.2679,0;.5,-2.5981,0;1.5,2.5981,0;7.5,2.5981,0;1,-3.4641,0;11,-8.2679,0;2.5,2.5981,0;6.5,2.5981,0;11,-7.2679,0;3.5,2.5981,0;5.5,2.5981,0;11,-6.2679,0;4.5,2.5981,0;11,-5.2679,0;11,-4.2679,0;11,-3.2679,0;11,-2.2679,0;11,-1.2679,0;11,-.2679,0;11,.7321,0;11,1.7321,0;10,3.4641,0;12.5,2.5981,0;12.5,.866,0;10,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;10.5,-10.2679,0;11.5,-10.2679,0;11,-10.7679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;11.5,-9.2679,0;10.5,-9.2679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;11.5,-8.2679,0;10.5,-8.2679,0;2.5,2.0981,0;2.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;11.5,-7.2679,0;10.5,-7.2679,0;3.5,2.0981,0;3.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;11.5,-6.2679,0;10.5,-6.2679,0;4.5,2.0981,0;4.5,3.0981,0;11.5,-5.2679,0;10.5,-5.2679,0;11.5,-4.2679,0;10.5,-4.2679,0;11.5,-3.2679,0;10.5,-3.2679,0;11.5,-2.2679,0;10.5,-2.2679,0;11.5,-1.2679,0;10.5,-1.2679,0;11.5,-.2679,0;10.5,-.2679,0;11.5,.7321,0;10.5,.7321,0;11,2.2321,0;13,.866,0;

Duplicates ChEBI190994_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190994_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190994_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190994_s0_p0.sdf

Formula	C₃₄H₆₂O₄
MW	534.86
InChIKey	FDSFLDJPHDADDJ-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	31
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	12.21
logP	10.8875
PSA	63.6
MR	167.661
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.15326
PM7_Total_Energy_ev	-6197.22886
PM7_Electronic_Energy_ev	-73022.63279
PM7_Dipole_Debye	1.13157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	0.566
PM7_COSMO_Area_square_ang	537.64
PM7_COSMO_Volue_cubic_ang	817.41
PM7_Electron_Affinity_ev	-0.566
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	10.16
PM7_Global_Hardness_ev	5.08
PM7_Global_Softness_ev	0.1968503937007874
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-1.27
PM7_Electrophilicity_ev	2.005531102362205
OPENEYE_Name	(2~{S})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxytetradecanoic acid
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(C(=O)O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC[C@@H](C(=O)O)OC(=O)CCCCCCCCC/C=CC/C=CCCCCC
InChI	1/C34H62O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33(35)38-32(34(36)37)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,32H,3-10,12,14-15,18-31H2,1-2H3,(H,36,37)/f/h36H
InChI_3D	1S/C34H62O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33(35)38-32(34(36)37)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,32H,3-10,12,14-15,18-31H2,1-2H3,(H,36,37)/b13-11-,17-16-/t32-/m0/s1
AuxInfo	1/1/N:7,8,13,14,18,19,15,22,10,25,3,27,1,28,9,2,4,11,16,20,23,29,26,30,24,31,21,32,17,33,12,34,5,6,35,36,37,38/E:(36,37)/F:7,8,13,14,18,19,15,22,10,25,3,27,1,28,9,2,4,11,16,20,23,29,26,30,24,31,21,32,17,33,12,34,5,6,35,37,36,38/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s7;s8;s10;s11;s12;s13s15;s14;s16;s17;s19;s20;s21;s22;s23s24;s25;s27;s28;s29;s30;s31;s32;s6s33;d5;d6;s6;s5s34;s1;s2;s3;s4;s7;s7;s7;s8;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;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s37;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.5,2.5981,0;12,1.7321,0;2,-5.1962,0;11,-10.2679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,2.5981,0;1.5,-4.3301,0;11,-9.2679,0;.5,-2.5981,0;1.5,2.5981,0;7.5,2.5981,0;1,-3.4641,0;11,-8.2679,0;2.5,2.5981,0;6.5,2.5981,0;11,-7.2679,0;3.5,2.5981,0;5.5,2.5981,0;11,-6.2679,0;4.5,2.5981,0;11,-5.2679,0;11,-4.2679,0;11,-3.2679,0;11,-2.2679,0;11,-1.2679,0;11,-.2679,0;11,.7321,0;11,1.7321,0;10,3.4641,0;12.5,2.5981,0;12.5,.866,0;10,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;10.5,-10.2679,0;11.5,-10.2679,0;11,-10.7679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;11.5,-9.2679,0;10.5,-9.2679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;11.5,-8.2679,0;10.5,-8.2679,0;2.5,2.0981,0;2.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;11.5,-7.2679,0;10.5,-7.2679,0;3.5,2.0981,0;3.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;11.5,-6.2679,0;10.5,-6.2679,0;4.5,2.0981,0;4.5,3.0981,0;11.5,-5.2679,0;10.5,-5.2679,0;11.5,-4.2679,0;10.5,-4.2679,0;11.5,-3.2679,0;10.5,-3.2679,0;11.5,-2.2679,0;10.5,-2.2679,0;11.5,-1.2679,0;10.5,-1.2679,0;11.5,-.2679,0;10.5,-.2679,0;11.5,.7321,0;10.5,.7321,0;11,2.2321,0;13,.866,0;
Duplicates	ChEBI190994_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190994_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190994_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190994_s0_p0.sdf