CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31087 (9116)

Formula C₃₀H₄₄O₂

MW 436.68

InChIKey UDYIPZFWVJJQJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.1

logP 8.7675

PSA 34.14

MR 139.909

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.58786

PM7_Total_Energy_ev -4870.36851

PM7_Electronic_Energy_ev -51971.46767

PM7_Dipole_Debye 1.41064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -1.656

PM7_COSMO_Area_square_ang 438.56

PM7_COSMO_Volue_cubic_ang 635.51

PM7_Electron_Affinity_ev 1.656

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -5.5735

PM7_Electronigativity_ev 5.5735

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 3.9647609763880025

OPENEYE_Name 2-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C

Canonical_SMILES C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C

InChI 1/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3

InChI_3D 1S/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1

AuxInfo 1/0/N:14,15,17,16,13,1,2,21,22,20,24,25,27,26,23,19,3,4,11,18,7,28,30,29,12,10,5,6,8,9,31,32/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;w11;s12;;;;;s10s11;s12;s19;;;s20;s21;s21;s22;s22;s14s15s24;s16s23s26;s17s25s27;d8;d9;s1;s2;s3;s4;s7;s11;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;s25;s25;s26;s26;s27;s27;s28;s29;s30;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.2053,2.0084,0;6.0714,1.5086,0;6.9373,2.0088,0;7.0747,-10.4911,0;6.0749,-11.4914,0;5.0725,-2.4917,0;7.0736,-6.4911,0;4.3394,1.5081,0;6.0717,.5086,0;6.072,-.4914,0;6.0741,-8.4914,0;6.0731,-4.4914,0;6.0722,-1.4914,0;6.0744,-9.4914,0;6.0739,-7.4914,0;6.0728,-3.4914,0;6.0733,-5.4914,0;6.0747,-10.4914,0;6.0725,-2.4914,0;6.0736,-6.4914,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;5.2051,2.5084,0;6.6872,2.4418,0;7.1874,1.5759,0;7.3703,2.259,0;7.0745,-9.9911,0;7.0748,-10.9911,0;7.5747,-10.491,0;6.5749,-11.4913,0;5.5749,-11.4915,0;6.0751,-11.9914,0;5.0727,-2.9917,0;5.0724,-1.9917,0;4.5725,-2.4918,0;7.0735,-5.9911,0;7.0737,-6.9911,0;7.5736,-6.491,0;4.0893,1.9411,0;4.5895,1.0752,0;6.5717,.5087,0;5.5717,.5085,0;6.572,-.4913,0;5.572,-.4915,0;5.5741,-8.4915,0;6.5741,-8.4913,0;6.5731,-4.4913,0;5.5731,-4.4915,0;6.5722,-1.4913,0;5.5722,-1.4915,0;6.5744,-9.4913,0;5.5744,-9.4915,0;5.5739,-7.4915,0;6.5739,-7.4913,0;5.5728,-3.4915,0;6.5728,-3.4913,0;6.5733,-5.4913,0;5.5733,-5.4915,0;5.5747,-10.4915,0;6.5725,-2.4913,0;5.5736,-6.4915,0;

Duplicates ChEBI31087

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31087.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31087.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31087.sdf

Formula	C₃₀H₄₄O₂
MW	436.68
InChIKey	UDYIPZFWVJJQJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.1
logP	8.7675
PSA	34.14
MR	139.909
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.58786
PM7_Total_Energy_ev	-4870.36851
PM7_Electronic_Energy_ev	-51971.46767
PM7_Dipole_Debye	1.41064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-1.656
PM7_COSMO_Area_square_ang	438.56
PM7_COSMO_Volue_cubic_ang	635.51
PM7_Electron_Affinity_ev	1.656
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-5.5735
PM7_Electronigativity_ev	5.5735
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	3.9647609763880025
OPENEYE_Name	2-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
Canonical_SMILES	C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C
InChI	1/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3
InChI_3D	1S/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1
AuxInfo	1/0/N:14,15,17,16,13,1,2,21,22,20,24,25,27,26,23,19,3,4,11,18,7,28,30,29,12,10,5,6,8,9,31,32/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;w11;s12;;;;;s10s11;s12;s19;;;s20;s21;s21;s22;s22;s14s15s24;s16s23s26;s17s25s27;d8;d9;s1;s2;s3;s4;s7;s11;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;s25;s25;s26;s26;s27;s27;s28;s29;s30;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.2053,2.0084,0;6.0714,1.5086,0;6.9373,2.0088,0;7.0747,-10.4911,0;6.0749,-11.4914,0;5.0725,-2.4917,0;7.0736,-6.4911,0;4.3394,1.5081,0;6.0717,.5086,0;6.072,-.4914,0;6.0741,-8.4914,0;6.0731,-4.4914,0;6.0722,-1.4914,0;6.0744,-9.4914,0;6.0739,-7.4914,0;6.0728,-3.4914,0;6.0733,-5.4914,0;6.0747,-10.4914,0;6.0725,-2.4914,0;6.0736,-6.4914,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;5.2051,2.5084,0;6.6872,2.4418,0;7.1874,1.5759,0;7.3703,2.259,0;7.0745,-9.9911,0;7.0748,-10.9911,0;7.5747,-10.491,0;6.5749,-11.4913,0;5.5749,-11.4915,0;6.0751,-11.9914,0;5.0727,-2.9917,0;5.0724,-1.9917,0;4.5725,-2.4918,0;7.0735,-5.9911,0;7.0737,-6.9911,0;7.5736,-6.491,0;4.0893,1.9411,0;4.5895,1.0752,0;6.5717,.5087,0;5.5717,.5085,0;6.572,-.4913,0;5.572,-.4915,0;5.5741,-8.4915,0;6.5741,-8.4913,0;6.5731,-4.4913,0;5.5731,-4.4915,0;6.5722,-1.4913,0;5.5722,-1.4915,0;6.5744,-9.4913,0;5.5744,-9.4915,0;5.5739,-7.4915,0;6.5739,-7.4913,0;5.5728,-3.4915,0;6.5728,-3.4913,0;6.5733,-5.4913,0;5.5733,-5.4915,0;5.5747,-10.4915,0;6.5725,-2.4913,0;5.5736,-6.4915,0;
Duplicates	ChEBI31087
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31087.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31087.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31087.sdf