CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178701 (94807)

Formula C₂₄H₃₆O₄

MW 388.55

InChIKey JYQVRBSGMTVCKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

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 0

XLogP3 0

XLogP 2.95

logP 6.3161

PSA 63.6

MR 118.169

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.50504

PM7_Total_Energy_ev -4614.54195

PM7_Electronic_Energy_ev -41359.58306

PM7_Dipole_Debye 6.12989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 417.76

PM7_COSMO_Volue_cubic_ang 572.49

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -4.922

PM7_Electronigativity_ev 4.922

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.834786332787269

OPENEYE_Name [(2~{E},6~{E},10~{E},14~{E})-3,7,11,15-tetramethyl-16-oxo-hexadeca-2,6,10,14-tetraenyl] (~{E})-3-hydroxy-2-methyl-prop-2-enoate

SMILES C(=C(C=O)C)CCC(=CCCC(=CCCC(=CCOC(=O)C(=CO)C)C)C)C

Canonical_SMILES O=C/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COC(=O)/C(=C/O)/C)/C)/C)/C)/C

InChI 1/C24H36O4/c1-19(9-6-10-20(2)12-8-14-22(4)17-25)11-7-13-21(3)15-16-28-24(27)23(5)18-26/h10-11,14-15,17-18,26H,6-9,12-13,16H2,1-5H3

InChI_3D 1S/C24H36O4/c1-19(9-6-10-20(2)12-8-14-22(4)17-25)11-7-13-21(3)15-16-28-24(27)23(5)18-26/h10-11,14-15,17-18,26H,6-9,12-13,16H2,1-5H3/b19-11+,20-10+,21-15+,22-14+,23-18+

AuxInfo 1/0/N:16,15,17,13,14,19,20,18,23,2,3,22,24,1,4,21,6,5,10,9,11,7,8,12,25,27,26,28/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;w1s6;w5;w2;w3;w4;s8;s7;s8;s9;s10;s11;s1;s2;s3;s4;s9s18;s10s19;s11s20;d6;d12;s5;s12s21;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-5,13.8564,0;0,-1.7321,0;-.5,-.866,0;-5.5,12.9904,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-5,12.1244,0;-1.5,-.866,0;-6.5,12.9904,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,10.3923,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-.5,-2.5981,0;-4,12.1244,0;-5.5,14.7224,0;-5.5,11.2583,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.0933,0;-4.5,13.8564,0;.5,-1.7321,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-6.5,12.4904,0;-6.5,13.4904,0;-7,12.9904,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,10.6423,0;-5.433,10.1423,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-5.25,15.1554,0;

Duplicates ChEBI178701

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178701.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178701.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178701.sdf

Formula	C₂₄H₃₆O₄
MW	388.55
InChIKey	JYQVRBSGMTVCKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
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	0
XLogP3	0
XLogP	2.95
logP	6.3161
PSA	63.6
MR	118.169
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.50504
PM7_Total_Energy_ev	-4614.54195
PM7_Electronic_Energy_ev	-41359.58306
PM7_Dipole_Debye	6.12989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	417.76
PM7_COSMO_Volue_cubic_ang	572.49
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-4.922
PM7_Electronigativity_ev	4.922
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.834786332787269
OPENEYE_Name	[(2~{E},6~{E},10~{E},14~{E})-3,7,11,15-tetramethyl-16-oxo-hexadeca-2,6,10,14-tetraenyl] (~{E})-3-hydroxy-2-methyl-prop-2-enoate
SMILES	C(=C(C=O)C)CCC(=CCCC(=CCCC(=CCOC(=O)C(=CO)C)C)C)C
Canonical_SMILES	O=C/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COC(=O)/C(=C/O)/C)/C)/C)/C)/C
InChI	1/C24H36O4/c1-19(9-6-10-20(2)12-8-14-22(4)17-25)11-7-13-21(3)15-16-28-24(27)23(5)18-26/h10-11,14-15,17-18,26H,6-9,12-13,16H2,1-5H3
InChI_3D	1S/C24H36O4/c1-19(9-6-10-20(2)12-8-14-22(4)17-25)11-7-13-21(3)15-16-28-24(27)23(5)18-26/h10-11,14-15,17-18,26H,6-9,12-13,16H2,1-5H3/b19-11+,20-10+,21-15+,22-14+,23-18+
AuxInfo	1/0/N:16,15,17,13,14,19,20,18,23,2,3,22,24,1,4,21,6,5,10,9,11,7,8,12,25,27,26,28/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;w1s6;w5;w2;w3;w4;s8;s7;s8;s9;s10;s11;s1;s2;s3;s4;s9s18;s10s19;s11s20;d6;d12;s5;s12s21;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-5,13.8564,0;0,-1.7321,0;-.5,-.866,0;-5.5,12.9904,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-5,12.1244,0;-1.5,-.866,0;-6.5,12.9904,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,10.3923,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-.5,-2.5981,0;-4,12.1244,0;-5.5,14.7224,0;-5.5,11.2583,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.0933,0;-4.5,13.8564,0;.5,-1.7321,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-6.5,12.4904,0;-6.5,13.4904,0;-7,12.9904,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,10.6423,0;-5.433,10.1423,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-5.25,15.1554,0;
Duplicates	ChEBI178701
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178701.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178701.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178701.sdf