CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181539_s0 (97061)

Formula C₁₈H₃₀O₄

MW 310.43

InChIKey NLZZWSRYPUGPEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.1563

PSA 66.76

MR 90.8266

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.6033

PM7_Total_Energy_ev -3797.25023

PM7_Electronic_Energy_ev -30439.1145

PM7_Dipole_Debye 3.1004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 342.82

PM7_COSMO_Volue_cubic_ang 432.29

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 8.8

PM7_Global_Hardness_ev 4.4

PM7_Global_Softness_ev 0.22727272727272727

PM7_Chemical_Potential_ev -5.192

PM7_Electronigativity_ev 5.192

PM7_Back_Donation_Energy_ev -1.1

PM7_Electrophilicity_ev 3.06328

OPENEYE_Name methyl (2~{E},4~{E},7~{S},8~{E},12~{R},13~{R})-7,13-dihydroxy-4,8,12-trimethyl-tetradeca-2,4,8-trienoate

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

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

InChI 1/C18H30O4/c1-13(10-12-18(21)22-5)9-11-17(20)15(3)8-6-7-14(2)16(4)19/h8-10,12,14,16-17,19-20H,6-7,11H2,1-5H3

InChI_3D 1S/C18H30O4/c1-13(10-12-18(21)22-5)9-11-17(20)15(3)8-6-7-14(2)16(4)19/h8-10,12,14,16-17,19-20H,6-7,11H2,1-5H3/b12-10+,13-9+,15-8+/t14-,16-,17+/m1/s1

AuxInfo 1/0/N:8,10,9,11,12,14,15,4,3,1,13,2,5,17,6,18,16,7,21,20,19,22/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1w3;w4;s2;s5;s6;;;;s3;s4;s14;s6s13;s10s15;s11s17;d7;s16;s18;s7s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s21;/rC:;-.5,-.866,0;0,1.7321,0;3.5,.866,0;-.5,.866,0;3,1.7321,0;-1.5,-.866,0;-1.5,.866,0;3.5,2.5981,0;2.866,-2.2321,0;1,-3.4641,0;-3,-1.7321,0;1,1.7321,0;3,0,0;2.5,-.866,0;2,1.7321,0;2,-1.7321,0;1.5,-2.5981,0;-2,0,0;2,2.7321,0;.634,-2.0981,0;-2,-1.7321,0;.5,0,0;-.25,-1.299,0;-.25,2.1651,0;4,.866,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;3.933,2.3481,0;3.067,2.8481,0;3.75,3.0311,0;2.616,-2.6651,0;3.116,-1.799,0;3.299,-2.4821,0;.567,-3.2141,0;1.433,-3.7141,0;.75,-3.8971,0;-3,-1.2321,0;-3,-2.2321,0;-3.5,-1.7321,0;1,1.2321,0;1,2.2321,0;2.567,.25,0;3.433,-.25,0;2.067,-.616,0;2.933,-1.116,0;2,1.2321,0;1.567,-1.4821,0;1.933,-2.8481,0;1.567,2.9821,0;.201,-2.3481,0;

Duplicates ChEBI181539_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181539_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181539_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181539_s0.sdf

Formula	C₁₈H₃₀O₄
MW	310.43
InChIKey	NLZZWSRYPUGPEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.1563
PSA	66.76
MR	90.8266
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.6033
PM7_Total_Energy_ev	-3797.25023
PM7_Electronic_Energy_ev	-30439.1145
PM7_Dipole_Debye	3.1004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	342.82
PM7_COSMO_Volue_cubic_ang	432.29
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	8.8
PM7_Global_Hardness_ev	4.4
PM7_Global_Softness_ev	0.22727272727272727
PM7_Chemical_Potential_ev	-5.192
PM7_Electronigativity_ev	5.192
PM7_Back_Donation_Energy_ev	-1.1
PM7_Electrophilicity_ev	3.06328
OPENEYE_Name	methyl (2~{E},4~{E},7~{S},8~{E},12~{R},13~{R})-7,13-dihydroxy-4,8,12-trimethyl-tetradeca-2,4,8-trienoate
SMILES	C(=CC(=O)OC)C(=CCC(C(=CCCC(C)C(C)O)C)O)C
Canonical_SMILES	COC(=O)/C=C/C(=C/C[C@@H](/C(=C/CC[C@H]([C@H](O)C)C)/C)O)/C
InChI	1/C18H30O4/c1-13(10-12-18(21)22-5)9-11-17(20)15(3)8-6-7-14(2)16(4)19/h8-10,12,14,16-17,19-20H,6-7,11H2,1-5H3
InChI_3D	1S/C18H30O4/c1-13(10-12-18(21)22-5)9-11-17(20)15(3)8-6-7-14(2)16(4)19/h8-10,12,14,16-17,19-20H,6-7,11H2,1-5H3/b12-10+,13-9+,15-8+/t14-,16-,17+/m1/s1
AuxInfo	1/0/N:8,10,9,11,12,14,15,4,3,1,13,2,5,17,6,18,16,7,21,20,19,22/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1w3;w4;s2;s5;s6;;;;s3;s4;s14;s6s13;s10s15;s11s17;d7;s16;s18;s7s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s21;/rC:;-.5,-.866,0;0,1.7321,0;3.5,.866,0;-.5,.866,0;3,1.7321,0;-1.5,-.866,0;-1.5,.866,0;3.5,2.5981,0;2.866,-2.2321,0;1,-3.4641,0;-3,-1.7321,0;1,1.7321,0;3,0,0;2.5,-.866,0;2,1.7321,0;2,-1.7321,0;1.5,-2.5981,0;-2,0,0;2,2.7321,0;.634,-2.0981,0;-2,-1.7321,0;.5,0,0;-.25,-1.299,0;-.25,2.1651,0;4,.866,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;3.933,2.3481,0;3.067,2.8481,0;3.75,3.0311,0;2.616,-2.6651,0;3.116,-1.799,0;3.299,-2.4821,0;.567,-3.2141,0;1.433,-3.7141,0;.75,-3.8971,0;-3,-1.2321,0;-3,-2.2321,0;-3.5,-1.7321,0;1,1.2321,0;1,2.2321,0;2.567,.25,0;3.433,-.25,0;2.067,-.616,0;2.933,-1.116,0;2,1.2321,0;1.567,-1.4821,0;1.933,-2.8481,0;1.567,2.9821,0;.201,-2.3481,0;
Duplicates	ChEBI181539_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181539_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181539_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181539_s0.sdf