CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189209 (103459)

Formula C₂₂H₃₈O₄

MW 366.54

InChIKey DNIXQXLXMAQDFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.8153

PSA 77.76

MR 110.131

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.65667

PM7_Total_Energy_ev -4396.99725

PM7_Electronic_Energy_ev -36967.63061

PM7_Dipole_Debye 5.10911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev 0.586

PM7_COSMO_Area_square_ang 432.25

PM7_COSMO_Volue_cubic_ang 522.77

PM7_Electron_Affinity_ev -0.586

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 9.917

PM7_Global_Hardness_ev 4.9585

PM7_Global_Softness_ev 0.20167389331451044

PM7_Chemical_Potential_ev -4.3725

PM7_Electronigativity_ev 4.3725

PM7_Back_Donation_Energy_ev -1.239625

PM7_Electrophilicity_ev 1.9278770041343147

OPENEYE_Name (4~{R},5~{S},6~{E},8~{S},9~{S},10~{E},12~{S},13~{S},14~{E})-5,9,13-trihydroxy-4,6,8,10,12,14-hexamethyl-hexadeca-6,10,14-trien-3-one

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

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

InChI 1/C22H38O4/c1-9-13(3)20(24)14(4)11-15(5)21(25)16(6)12-17(7)22(26)18(8)19(23)10-2/h9,11-12,14,16,18,20-22,24-26H,10H2,1-8H3

InChI_3D 1S/C22H38O4/c1-9-13(3)20(24)14(4)11-15(5)21(25)16(6)12-17(7)22(26)18(8)19(23)10-2/h9,11-12,14,16,18,20-22,24-26H,10H2,1-8H3/b13-9+,15-11+,17-12+/t14-,16-,18-,20+,21+,22+/m0/s1

AuxInfo 1/0/N:8,12,9,13,10,14,11,15,1,16,2,3,4,17,5,18,6,22,7,19,20,21,23,24,25,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;s1;s4;s5;s6;;;;;s7s12;s2s13;s3s14;s4s17;s5s18;s6;s7s15s21;d7;s19;s20;s21;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;-3.5,-.866,0;-7,0,0;-.5,-.866,0;-4,0,0;-7.5,-.866,0;-10.5,-.866,0;-.5,.866,0;0,-1.7321,0;-3.5,.866,0;-7,-1.7321,0;-11.5,-2.5981,0;-2.5,-1.866,0;-6,1,0;-9.5,.134,0;-11,-1.732,0;-2.5,-.866,0;-6,0,0;-1.5,-.866,0;-5,0,0;-8.5,-.866,0;-9.5,-.866,0;-11,0,0;-1.5,.134,0;-5,-1,0;-8.5,-1.866,0;.5,0,0;-3.75,-1.299,0;-7.25,.433,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-3.067,.616,0;-3.933,1.116,0;-3.25,1.299,0;-6.567,-1.4821,0;-7.433,-1.9821,0;-6.75,-2.1651,0;-11.933,-2.3481,0;-11.067,-2.8481,0;-11.75,-3.0311,0;-3,-1.866,0;-2,-1.866,0;-2.5,-2.366,0;-5.5,1,0;-6.5,1,0;-6,1.5,0;-9,.134,0;-10,.134,0;-9.5,.634,0;-11.433,-1.482,0;-10.567,-1.982,0;-2.5,-.366,0;-6,-.5,0;-1.5,-1.366,0;-5,.5,0;-8.5,-.366,0;-9.5,-1.366,0;-1.933,.384,0;-5.433,-1.25,0;-8.933,-2.116,0;

Duplicates ChEBI189209

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189209.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189209.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189209.sdf

Formula	C₂₂H₃₈O₄
MW	366.54
InChIKey	DNIXQXLXMAQDFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.8153
PSA	77.76
MR	110.131
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.65667
PM7_Total_Energy_ev	-4396.99725
PM7_Electronic_Energy_ev	-36967.63061
PM7_Dipole_Debye	5.10911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	0.586
PM7_COSMO_Area_square_ang	432.25
PM7_COSMO_Volue_cubic_ang	522.77
PM7_Electron_Affinity_ev	-0.586
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	9.917
PM7_Global_Hardness_ev	4.9585
PM7_Global_Softness_ev	0.20167389331451044
PM7_Chemical_Potential_ev	-4.3725
PM7_Electronigativity_ev	4.3725
PM7_Back_Donation_Energy_ev	-1.239625
PM7_Electrophilicity_ev	1.9278770041343147
OPENEYE_Name	(4~{R},5~{S},6~{E},8~{S},9~{S},10~{E},12~{S},13~{S},14~{E})-5,9,13-trihydroxy-4,6,8,10,12,14-hexamethyl-hexadeca-6,10,14-trien-3-one
SMILES	C(=C(C)C(C(C=C(C)C(C(C=C(C)C(C(C(=O)CC)C)O)C)O)C)O)C
Canonical_SMILES	CCC(=O)[C@@H]([C@@H](/C(=C/[C@@H]([C@@H](/C(=C/[C@@H]([C@@H](/C(=C/C)/C)O)C)/C)O)C)/C)O)C
InChI	1/C22H38O4/c1-9-13(3)20(24)14(4)11-15(5)21(25)16(6)12-17(7)22(26)18(8)19(23)10-2/h9,11-12,14,16,18,20-22,24-26H,10H2,1-8H3
InChI_3D	1S/C22H38O4/c1-9-13(3)20(24)14(4)11-15(5)21(25)16(6)12-17(7)22(26)18(8)19(23)10-2/h9,11-12,14,16,18,20-22,24-26H,10H2,1-8H3/b13-9+,15-11+,17-12+/t14-,16-,18-,20+,21+,22+/m0/s1
AuxInfo	1/0/N:8,12,9,13,10,14,11,15,1,16,2,3,4,17,5,18,6,22,7,19,20,21,23,24,25,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;s1;s4;s5;s6;;;;;s7s12;s2s13;s3s14;s4s17;s5s18;s6;s7s15s21;d7;s19;s20;s21;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;-3.5,-.866,0;-7,0,0;-.5,-.866,0;-4,0,0;-7.5,-.866,0;-10.5,-.866,0;-.5,.866,0;0,-1.7321,0;-3.5,.866,0;-7,-1.7321,0;-11.5,-2.5981,0;-2.5,-1.866,0;-6,1,0;-9.5,.134,0;-11,-1.732,0;-2.5,-.866,0;-6,0,0;-1.5,-.866,0;-5,0,0;-8.5,-.866,0;-9.5,-.866,0;-11,0,0;-1.5,.134,0;-5,-1,0;-8.5,-1.866,0;.5,0,0;-3.75,-1.299,0;-7.25,.433,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-3.067,.616,0;-3.933,1.116,0;-3.25,1.299,0;-6.567,-1.4821,0;-7.433,-1.9821,0;-6.75,-2.1651,0;-11.933,-2.3481,0;-11.067,-2.8481,0;-11.75,-3.0311,0;-3,-1.866,0;-2,-1.866,0;-2.5,-2.366,0;-5.5,1,0;-6.5,1,0;-6,1.5,0;-9,.134,0;-10,.134,0;-9.5,.634,0;-11.433,-1.482,0;-10.567,-1.982,0;-2.5,-.366,0;-6,-.5,0;-1.5,-1.366,0;-5,.5,0;-8.5,-.366,0;-9.5,-1.366,0;-1.933,.384,0;-5.433,-1.25,0;-8.933,-2.116,0;
Duplicates	ChEBI189209
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189209.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189209.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189209.sdf