CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28753 (8389)

Formula C₃₈H₅₆O₄

MW 576.86

InChIKey YPBJTTYNKXYYKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 98

Rotat_Bonds 19

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 2

XLogP3 0

XLogP 5.61

logP 10.8595

PSA 63.6

MR 181.931

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.72139

PM7_Total_Energy_ev -6603.3914

PM7_Electronic_Energy_ev -80774.23041

PM7_Dipole_Debye 2.42358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -1.785

PM7_COSMO_Area_square_ang 548.22

PM7_COSMO_Volue_cubic_ang 849

PM7_Electron_Affinity_ev 1.785

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 7.007

PM7_Global_Hardness_ev 3.5035

PM7_Global_Softness_ev 0.2854288568574283

PM7_Chemical_Potential_ev -5.2885

PM7_Electronigativity_ev 5.2885

PM7_Back_Donation_Energy_ev -0.875875

PM7_Electrophilicity_ev 3.99147027972028

OPENEYE_Name 2-[(2~{E},6~{E},10~{E},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone

SMILES C1(=C(C(=O)C(=C(C1=O)O)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C

Canonical_SMILES COC1=C(O)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C

InChI 1/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3

InChI_3D 1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+

AuxInfo 1/0/N:21,22,24,26,25,23,20,19,27,29,31,33,32,30,8,35,10,37,12,38,11,36,9,34,7,28,14,16,18,17,15,13,1,2,5,6,3,4,39,40,41,42/E:(1,2)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;;;;;w7;d8;w9;w10;w11;w12;s1;s13;s14;s14;s15;s16;s17;s18;;s2s7;s8;s9;s10;s11;s12;s13s30;s16s29;s15s32;s18s31;s17s33;d5;d6;s3;s4s27;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s41;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-13.8534,-.0356,0;-6.0695,3.4874,0;-12.9977,3.4669,0;-8.675,5.9797,0;-12.142,6.9695,0;-3.467,1.995,0;-14.7179,-.5382,0;-6.0725,4.4874,0;-13.8622,2.9644,0;-9.5395,5.4771,0;-13.0066,6.4669,0;-1.7328,-.0038,0;-3.4641,.995,0;-14.715,-1.5382,0;-15.5854,-.0407,0;-5.2079,4.9899,0;-14.7297,3.4618,0;-9.5366,4.4771,0;-13.8741,6.9643,0;2.3886,3.3732,0;-1.735,2.0001,0;-13.8563,.9644,0;-5.202,2.9899,0;-13.0007,4.4669,0;-7.8075,5.4822,0;-11.2745,6.472,0;-4.3345,2.4925,0;-13.8593,1.9644,0;-6.94,4.9848,0;-13.0036,5.4669,0;-10.407,5.9746,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-2.604,2.9976,0;-13.4196,-.2843,0;-6.5018,3.2361,0;-12.564,3.2182,0;-8.6764,6.4797,0;-12.1435,7.4695,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-14.215,-1.5367,0;-15.215,-1.5396,0;-14.7135,-2.0382,0;-15.8342,-.4745,0;-15.3367,.393,0;-16.0192,.208,0;-4.9567,4.5576,0;-5.4592,5.4222,0;-4.7757,5.2412,0;-14.481,3.8956,0;-14.9785,3.0281,0;-15.1635,3.7105,0;-9.0366,4.4786,0;-10.0366,4.4757,0;-9.5351,3.9771,0;-13.6253,7.3981,0;-14.1228,6.5306,0;-14.3078,7.2131,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-13.3563,.9659,0;-14.3563,.9629,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-12.5007,4.4684,0;-13.5007,4.4654,0;-8.0562,5.0485,0;-7.5588,5.916,0;-11.0258,6.9058,0;-11.5232,6.0383,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-14.3593,1.9629,0;-13.3593,1.9658,0;-6.6913,5.4185,0;-7.1887,4.5511,0;-13.5036,5.4654,0;-12.5036,5.4684,0;-10.6557,5.5408,0;-10.1583,6.4083,0;2.1662,.2456,0;

Duplicates ChEBI28753

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28753.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28753.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28753.sdf

Formula	C₃₈H₅₆O₄
MW	576.86
InChIKey	YPBJTTYNKXYYKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	98
Rotat_Bonds	19
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	2
XLogP3	0
XLogP	5.61
logP	10.8595
PSA	63.6
MR	181.931
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.72139
PM7_Total_Energy_ev	-6603.3914
PM7_Electronic_Energy_ev	-80774.23041
PM7_Dipole_Debye	2.42358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-1.785
PM7_COSMO_Area_square_ang	548.22
PM7_COSMO_Volue_cubic_ang	849
PM7_Electron_Affinity_ev	1.785
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	7.007
PM7_Global_Hardness_ev	3.5035
PM7_Global_Softness_ev	0.2854288568574283
PM7_Chemical_Potential_ev	-5.2885
PM7_Electronigativity_ev	5.2885
PM7_Back_Donation_Energy_ev	-0.875875
PM7_Electrophilicity_ev	3.99147027972028
OPENEYE_Name	2-[(2~{E},6~{E},10~{E},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)O)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C
Canonical_SMILES	COC1=C(O)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C
InChI	1/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3
InChI_3D	1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+
AuxInfo	1/0/N:21,22,24,26,25,23,20,19,27,29,31,33,32,30,8,35,10,37,12,38,11,36,9,34,7,28,14,16,18,17,15,13,1,2,5,6,3,4,39,40,41,42/E:(1,2)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;;;;;w7;d8;w9;w10;w11;w12;s1;s13;s14;s14;s15;s16;s17;s18;;s2s7;s8;s9;s10;s11;s12;s13s30;s16s29;s15s32;s18s31;s17s33;d5;d6;s3;s4s27;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s41;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-13.8534,-.0356,0;-6.0695,3.4874,0;-12.9977,3.4669,0;-8.675,5.9797,0;-12.142,6.9695,0;-3.467,1.995,0;-14.7179,-.5382,0;-6.0725,4.4874,0;-13.8622,2.9644,0;-9.5395,5.4771,0;-13.0066,6.4669,0;-1.7328,-.0038,0;-3.4641,.995,0;-14.715,-1.5382,0;-15.5854,-.0407,0;-5.2079,4.9899,0;-14.7297,3.4618,0;-9.5366,4.4771,0;-13.8741,6.9643,0;2.3886,3.3732,0;-1.735,2.0001,0;-13.8563,.9644,0;-5.202,2.9899,0;-13.0007,4.4669,0;-7.8075,5.4822,0;-11.2745,6.472,0;-4.3345,2.4925,0;-13.8593,1.9644,0;-6.94,4.9848,0;-13.0036,5.4669,0;-10.407,5.9746,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-2.604,2.9976,0;-13.4196,-.2843,0;-6.5018,3.2361,0;-12.564,3.2182,0;-8.6764,6.4797,0;-12.1435,7.4695,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-14.215,-1.5367,0;-15.215,-1.5396,0;-14.7135,-2.0382,0;-15.8342,-.4745,0;-15.3367,.393,0;-16.0192,.208,0;-4.9567,4.5576,0;-5.4592,5.4222,0;-4.7757,5.2412,0;-14.481,3.8956,0;-14.9785,3.0281,0;-15.1635,3.7105,0;-9.0366,4.4786,0;-10.0366,4.4757,0;-9.5351,3.9771,0;-13.6253,7.3981,0;-14.1228,6.5306,0;-14.3078,7.2131,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-13.3563,.9659,0;-14.3563,.9629,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-12.5007,4.4684,0;-13.5007,4.4654,0;-8.0562,5.0485,0;-7.5588,5.916,0;-11.0258,6.9058,0;-11.5232,6.0383,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-14.3593,1.9629,0;-13.3593,1.9658,0;-6.6913,5.4185,0;-7.1887,4.5511,0;-13.5036,5.4654,0;-12.5036,5.4684,0;-10.6557,5.5408,0;-10.1583,6.4083,0;2.1662,.2456,0;
Duplicates	ChEBI28753
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28753.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28753.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28753.sdf