CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187367_s0 (101796)

Formula C₂₇H₄₈O₂

MW 404.67

InChIKey PRGDQWKNVBYEKH-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 20

Unbranched_Chain 13

Chiral_Centers 2

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 7.88

logP 8.7391

PSA 37.3

MR 132.253

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.76059

PM7_Total_Energy_ev -4556.50582

PM7_Electronic_Energy_ev -46355.94503

PM7_Dipole_Debye 1.76209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.397

PM7_LUMO_Energy_ev 0.824

PM7_COSMO_Area_square_ang 464.71

PM7_COSMO_Volue_cubic_ang 627.3

PM7_Electron_Affinity_ev -0.824

PM7_Ionization_Energy_ev 9.397

PM7_Energy_Gap_ev 10.221

PM7_Global_Hardness_ev 5.1105

PM7_Global_Softness_ev 0.19567556990509735

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -1.277625

PM7_Electrophilicity_ev 1.7976795078759418

OPENEYE_Name (5~{Z},9~{Z},15~{S},17~{Z},19~{R})-15,19,23-trimethyltetracosa-5,9,17-trienoic acid

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

Canonical_SMILES C[C@H](C/C=C[C@@H](CCCC(C)C)C)CCCC/C=CCC/C=CCCCC(=O)O

InChI 1/C27H48O2/c1-24(2)18-16-20-26(4)22-17-21-25(3)19-14-12-10-8-6-5-7-9-11-13-15-23-27(28)29/h6,8-9,11,17,22,24-26H,5,7,10,12-16,18-21,23H2,1-4H3,(H,28,29)/f/h28H

InChI_3D 1S/C27H48O2/c1-24(2)18-16-20-26(4)22-17-21-25(3)19-14-12-10-8-6-5-7-9-11-13-15-23-27(28)29/h6,8-9,11,17,22,24-26H,5,7,10,12-16,18-21,23H2,1-4H3,(H,28,29)/b8-6-,11-9-,22-17-/t25-,26+/m0/s1

AuxInfo 1/1/N:9,10,11,8,13,2,12,4,1,15,3,19,14,20,18,21,5,24,23,22,16,6,17,26,27,25,7,28,29/E:(1,2)(28,29)/F:9,10,11,8,13,2,12,4,1,15,3,19,14,20,18,21,5,24,23,22,16,6,17,26,27,25,7,29,28/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1;s2s12;s3;s4;s5;s7;s14s17;s15;s19;;s21;s20;s21;s6s8s22;s9s10s24;s11s16s23;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s26;s27;s29;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;-4.5,9.5263,0;-5.5,9.5263,0;1.5,-4.3301,0;-5.134,10.8923,0;-9.9641,9.2583,0;-10.3301,7.8923,0;-4.366,7.2942,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;-4,8.6603,0;1,-3.4641,0;.5,-2.5981,0;-2,5.1962,0;-2.5,6.0622,0;-7.732,9.3923,0;-6.866,9.8923,0;-3,6.9282,0;-8.5981,8.8923,0;-6,10.3923,0;-9.4641,8.3923,0;-3.5,7.7942,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;-4.25,9.9593,0;-5.75,9.0933,0;-4.884,10.4593,0;-5.384,11.3253,0;-4.701,11.1423,0;-9.5311,9.5083,0;-10.3971,9.0083,0;-10.2141,9.6913,0;-10.5801,8.3253,0;-10.0801,7.4593,0;-10.7631,7.6423,0;-4.616,7.7272,0;-4.116,6.8612,0;-4.799,7.0442,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,8.9103,0;-4.433,8.4103,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.933,5.8122,0;-2.067,6.3122,0;-7.982,9.8253,0;-7.482,8.9593,0;-6.616,9.4593,0;-7.116,10.3253,0;-3.433,6.6782,0;-2.567,7.1782,0;-8.8481,9.3253,0;-8.3481,8.4593,0;-6.25,10.8253,0;-9.2141,7.9593,0;-3.067,8.0442,0;2.75,-4.7631,0;

Duplicates ChEBI187367_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187367_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187367_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187367_s0.sdf

Formula	C₂₇H₄₈O₂
MW	404.67
InChIKey	PRGDQWKNVBYEKH-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	20
Unbranched_Chain	13
Chiral_Centers	2
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	7.88
logP	8.7391
PSA	37.3
MR	132.253
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.76059
PM7_Total_Energy_ev	-4556.50582
PM7_Electronic_Energy_ev	-46355.94503
PM7_Dipole_Debye	1.76209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.397
PM7_LUMO_Energy_ev	0.824
PM7_COSMO_Area_square_ang	464.71
PM7_COSMO_Volue_cubic_ang	627.3
PM7_Electron_Affinity_ev	-0.824
PM7_Ionization_Energy_ev	9.397
PM7_Energy_Gap_ev	10.221
PM7_Global_Hardness_ev	5.1105
PM7_Global_Softness_ev	0.19567556990509735
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-1.277625
PM7_Electrophilicity_ev	1.7976795078759418
OPENEYE_Name	(5~{Z},9~{Z},15~{S},17~{Z},19~{R})-15,19,23-trimethyltetracosa-5,9,17-trienoic acid
SMILES	C(=CCCCC(=O)O)CCC=CCCCCC(C)CC=CC(C)CCCC(C)C
Canonical_SMILES	C[C@H](C/C=C[C@@H](CCCC(C)C)C)CCCC/C=CCC/C=CCCCC(=O)O
InChI	1/C27H48O2/c1-24(2)18-16-20-26(4)22-17-21-25(3)19-14-12-10-8-6-5-7-9-11-13-15-23-27(28)29/h6,8-9,11,17,22,24-26H,5,7,10,12-16,18-21,23H2,1-4H3,(H,28,29)/f/h28H
InChI_3D	1S/C27H48O2/c1-24(2)18-16-20-26(4)22-17-21-25(3)19-14-12-10-8-6-5-7-9-11-13-15-23-27(28)29/h6,8-9,11,17,22,24-26H,5,7,10,12-16,18-21,23H2,1-4H3,(H,28,29)/b8-6-,11-9-,22-17-/t25-,26+/m0/s1
AuxInfo	1/1/N:9,10,11,8,13,2,12,4,1,15,3,19,14,20,18,21,5,24,23,22,16,6,17,26,27,25,7,28,29/E:(1,2)(28,29)/F:9,10,11,8,13,2,12,4,1,15,3,19,14,20,18,21,5,24,23,22,16,6,17,26,27,25,7,29,28/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1;s2s12;s3;s4;s5;s7;s14s17;s15;s19;;s21;s20;s21;s6s8s22;s9s10s24;s11s16s23;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s26;s27;s29;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;-4.5,9.5263,0;-5.5,9.5263,0;1.5,-4.3301,0;-5.134,10.8923,0;-9.9641,9.2583,0;-10.3301,7.8923,0;-4.366,7.2942,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;-4,8.6603,0;1,-3.4641,0;.5,-2.5981,0;-2,5.1962,0;-2.5,6.0622,0;-7.732,9.3923,0;-6.866,9.8923,0;-3,6.9282,0;-8.5981,8.8923,0;-6,10.3923,0;-9.4641,8.3923,0;-3.5,7.7942,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;-4.25,9.9593,0;-5.75,9.0933,0;-4.884,10.4593,0;-5.384,11.3253,0;-4.701,11.1423,0;-9.5311,9.5083,0;-10.3971,9.0083,0;-10.2141,9.6913,0;-10.5801,8.3253,0;-10.0801,7.4593,0;-10.7631,7.6423,0;-4.616,7.7272,0;-4.116,6.8612,0;-4.799,7.0442,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,8.9103,0;-4.433,8.4103,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.933,5.8122,0;-2.067,6.3122,0;-7.982,9.8253,0;-7.482,8.9593,0;-6.616,9.4593,0;-7.116,10.3253,0;-3.433,6.6782,0;-2.567,7.1782,0;-8.8481,9.3253,0;-8.3481,8.4593,0;-6.25,10.8253,0;-9.2141,7.9593,0;-3.067,8.0442,0;2.75,-4.7631,0;
Duplicates	ChEBI187367_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187367_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187367_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187367_s0.sdf