CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181009_s0 (96729)

Formula C₂₃H₄₀O₅

MW 396.57

InChIKey NNPPLRJHBQPBAQ-JJFURXLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 5.1516

PSA 94.83

MR 116.432

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.875

PM7_Total_Energy_ev -4843.43385

PM7_Electronic_Energy_ev -43441.89326

PM7_Dipole_Debye 2.98531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 443.47

PM7_COSMO_Volue_cubic_ang 557.19

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 9.241

PM7_Global_Hardness_ev 4.6205

PM7_Global_Softness_ev 0.21642679363705228

PM7_Chemical_Potential_ev -4.8085

PM7_Electronigativity_ev 4.8085

PM7_Back_Donation_Energy_ev -1.155125

PM7_Electrophilicity_ev 2.502074694297154

OPENEYE_Name (2~{Z},4~{R})-2-[(~{E},4~{R},6~{S},8~{R},10~{R})-6-(hydroxymethyl)-2,4,8,10-tetramethyl-dodec-2-enylidene]-4-methyl-pentanedioic acid

SMILES C(=C(C(=O)O)CC(C(=O)O)C)C(=CC(C)CC(CC(C)CC(C)CC)CO)C

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

InChI 1/C23H40O5/c1-7-15(2)8-16(3)10-20(14-24)11-17(4)9-18(5)12-21(23(27)28)13-19(6)22(25)26/h9,12,15-17,19-20,24H,7-8,10-11,13-14H2,1-6H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C23H40O5/c1-7-15(2)8-16(3)10-20(14-24)11-17(4)9-18(5)12-21(23(27)28)13-19(6)22(25)26/h9,12,15-17,19-20,24H,7-8,10-11,13-14H2,1-6H3,(H,25,26)(H,27,28)/b18-9+,21-12-/t15-,16-,17+,19-,20+/m1/s1

AuxInfo 1/1/N:8,11,12,9,7,10,14,16,2,17,15,1,13,18,21,22,19,4,20,23,3,6,5,28,25,27,24,26/E:(25,26)(27,28)/F:8,11,12,9,7,10,14,16,2,17,15,1,13,18,21,22,19,4,20,23,3,6,5,28,27,25,26,24/rA:68cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s1w2;s3;;s4;;;;;;s3;s8;;;;;s2s9s15;s6s10s13;s11s14s16;s12s16s17;s15s17s18;d5;d6;s5;s6;s18;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s26;s27;s28;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-1.866,0;-1.5,.866,0;7,3.732,0;1,.7321,0;-3.5,-.866,0;5,4.732,0;3,2.7321,0;-1.5,-.866,0;6,3.732,0;1,2.7321,0;4,3.732,0;2,3.7321,0;0,3.7321,0;1,1.7321,0;-2.5,-.866,0;5,3.732,0;3,3.7321,0;1,3.7321,0;-.5,-2.5981,0;-3.366,-2.366,0;1,-1.7321,0;-1.634,-2.366,0;-1,3.7321,0;.5,0,0;-.25,2.1651,0;-1.5,1.366,0;-2,.866,0;-1.5,.366,0;7,3.232,0;7,4.232,0;7.5,3.732,0;1.5,.7321,0;.5,.7321,0;1,.2321,0;-3.5,-1.366,0;-3.5,-.366,0;-4,-.866,0;4.5,4.732,0;5.5,4.732,0;5,5.232,0;2.5,2.7321,0;3.5,2.7321,0;3,2.2321,0;-1.5,-1.366,0;-1.5,-.366,0;6,4.232,0;6,3.232,0;1.5,2.7321,0;.5,2.7321,0;4,3.232,0;4,4.232,0;2,4.2321,0;2,3.2321,0;0,4.2321,0;0,3.2321,0;1.5,1.7321,0;-2.5,-.366,0;5,3.232,0;3,4.232,0;1,4.2321,0;1.25,-2.1651,0;-1.634,-2.866,0;-1.25,4.1651,0;

Duplicates ChEBI181009_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181009_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181009_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181009_s0.sdf

Formula	C₂₃H₄₀O₅
MW	396.57
InChIKey	NNPPLRJHBQPBAQ-JJFURXLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	5.1516
PSA	94.83
MR	116.432
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.875
PM7_Total_Energy_ev	-4843.43385
PM7_Electronic_Energy_ev	-43441.89326
PM7_Dipole_Debye	2.98531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	443.47
PM7_COSMO_Volue_cubic_ang	557.19
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	9.241
PM7_Global_Hardness_ev	4.6205
PM7_Global_Softness_ev	0.21642679363705228
PM7_Chemical_Potential_ev	-4.8085
PM7_Electronigativity_ev	4.8085
PM7_Back_Donation_Energy_ev	-1.155125
PM7_Electrophilicity_ev	2.502074694297154
OPENEYE_Name	(2~{Z},4~{R})-2-[(~{E},4~{R},6~{S},8~{R},10~{R})-6-(hydroxymethyl)-2,4,8,10-tetramethyl-dodec-2-enylidene]-4-methyl-pentanedioic acid
SMILES	C(=C(C(=O)O)CC(C(=O)O)C)C(=CC(C)CC(CC(C)CC(C)CC)CO)C
Canonical_SMILES	OC[C@H](C[C@H](/C=C(/C=C(C(=O)O)/C[C@H](C(=O)O)C)C)C)C[C@@H](C[C@@H](CC)C)C
InChI	1/C23H40O5/c1-7-15(2)8-16(3)10-20(14-24)11-17(4)9-18(5)12-21(23(27)28)13-19(6)22(25)26/h9,12,15-17,19-20,24H,7-8,10-11,13-14H2,1-6H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C23H40O5/c1-7-15(2)8-16(3)10-20(14-24)11-17(4)9-18(5)12-21(23(27)28)13-19(6)22(25)26/h9,12,15-17,19-20,24H,7-8,10-11,13-14H2,1-6H3,(H,25,26)(H,27,28)/b18-9+,21-12-/t15-,16-,17+,19-,20+/m1/s1
AuxInfo	1/1/N:8,11,12,9,7,10,14,16,2,17,15,1,13,18,21,22,19,4,20,23,3,6,5,28,25,27,24,26/E:(25,26)(27,28)/F:8,11,12,9,7,10,14,16,2,17,15,1,13,18,21,22,19,4,20,23,3,6,5,28,27,25,26,24/rA:68cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s1w2;s3;;s4;;;;;;s3;s8;;;;;s2s9s15;s6s10s13;s11s14s16;s12s16s17;s15s17s18;d5;d6;s5;s6;s18;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s26;s27;s28;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-1.866,0;-1.5,.866,0;7,3.732,0;1,.7321,0;-3.5,-.866,0;5,4.732,0;3,2.7321,0;-1.5,-.866,0;6,3.732,0;1,2.7321,0;4,3.732,0;2,3.7321,0;0,3.7321,0;1,1.7321,0;-2.5,-.866,0;5,3.732,0;3,3.7321,0;1,3.7321,0;-.5,-2.5981,0;-3.366,-2.366,0;1,-1.7321,0;-1.634,-2.366,0;-1,3.7321,0;.5,0,0;-.25,2.1651,0;-1.5,1.366,0;-2,.866,0;-1.5,.366,0;7,3.232,0;7,4.232,0;7.5,3.732,0;1.5,.7321,0;.5,.7321,0;1,.2321,0;-3.5,-1.366,0;-3.5,-.366,0;-4,-.866,0;4.5,4.732,0;5.5,4.732,0;5,5.232,0;2.5,2.7321,0;3.5,2.7321,0;3,2.2321,0;-1.5,-1.366,0;-1.5,-.366,0;6,4.232,0;6,3.232,0;1.5,2.7321,0;.5,2.7321,0;4,3.232,0;4,4.232,0;2,4.2321,0;2,3.2321,0;0,4.2321,0;0,3.2321,0;1.5,1.7321,0;-2.5,-.366,0;5,3.232,0;3,4.232,0;1,4.2321,0;1.25,-2.1651,0;-1.634,-2.866,0;-1.25,4.1651,0;
Duplicates	ChEBI181009_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181009_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181009_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181009_s0.sdf