CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28433 (8213)

Formula C₃₁H₄₈O₂

MW 452.72

InChIKey BUFJIHPUGZHTHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.27

logP 9.4873

PSA 40.46

MR 148.785

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.86373

PM7_Total_Energy_ev -5047.96325

PM7_Electronic_Energy_ev -53167.92345

PM7_Dipole_Debye 2.01123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.134

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 506.9

PM7_COSMO_Volue_cubic_ang 652.82

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 8.134

PM7_Energy_Gap_ev 7.42

PM7_Global_Hardness_ev 3.71

PM7_Global_Softness_ev 0.2695417789757412

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -0.9275

PM7_Electrophilicity_ev 2.6377056603773585

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

SMILES c1ccc2c(c1)c(c(c(c2O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)O

Canonical_SMILES C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C

InChI 1/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3

InChI_3D 1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

AuxInfo 1/0/N:15,16,18,17,14,13,1,2,22,23,21,25,26,28,27,24,20,3,4,11,19,29,31,30,12,7,8,5,6,9,10,32,33/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6d8;;w11;s7;s12;;;;;s8s11;s12;s20;;;s21;s22;s22;s23;s23;s15s16s25;s17s24s27;s18s26s28;s9;s10;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;/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;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;5.2053,2.0084,0;5.205,3.0084,0;4.3408,-.4979,0;6.0709,3.5086,0;-4.6891,9.8717,0;-6.0551,9.5053,0;1.2406,4.1413,0;-1.2245,7.8727,0;4.3394,1.5081,0;4.3389,3.5081,0;3.4727,4.0079,0;-3.4566,8.006,0;.008,6.007,0;2.6065,4.5077,0;-4.3228,8.5058,0;-2.5904,7.5063,0;.8742,5.5072,0;-.8581,6.5067,0;-5.1889,9.0056,0;1.7404,5.0074,0;-1.7243,7.0065,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6384,1.7585,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;6.321,3.0757,0;5.8208,3.9415,0;6.5038,3.7587,0;-4.2561,9.6218,0;-5.1222,10.1216,0;-4.4393,10.3048,0;-5.8052,9.9384,0;-6.4882,9.7552,0;-6.305,9.0722,0;1.6737,3.8914,0;.8075,4.3912,0;.9907,3.7082,0;-.7914,7.6228,0;-1.6576,8.1225,0;-.9746,8.3057,0;4.0893,1.9411,0;4.5895,1.0752,0;4.5887,3.9412,0;4.089,3.0751,0;3.7226,4.441,0;3.2228,3.5748,0;-3.7065,7.5729,0;-3.2067,8.4391,0;.2579,6.44,0;-.2418,5.5739,0;2.8564,4.9407,0;2.3566,4.0746,0;-4.0729,8.9389,0;-4.5726,8.0727,0;-2.8403,7.0732,0;-2.3405,7.9393,0;.6243,5.0741,0;1.1241,5.9403,0;-.6082,6.9398,0;-1.108,6.0737,0;-5.4388,8.5725,0;1.9903,5.4405,0;-1.9742,6.5734,0;3.0367,-1.749,0;2.1648,2.7612,0;

Duplicates ChEBI28433

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28433.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28433.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28433.sdf

Formula	C₃₁H₄₈O₂
MW	452.72
InChIKey	BUFJIHPUGZHTHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.27
logP	9.4873
PSA	40.46
MR	148.785
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.86373
PM7_Total_Energy_ev	-5047.96325
PM7_Electronic_Energy_ev	-53167.92345
PM7_Dipole_Debye	2.01123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.134
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	506.9
PM7_COSMO_Volue_cubic_ang	652.82
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	8.134
PM7_Energy_Gap_ev	7.42
PM7_Global_Hardness_ev	3.71
PM7_Global_Softness_ev	0.2695417789757412
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-0.9275
PM7_Electrophilicity_ev	2.6377056603773585
OPENEYE_Name	2-methyl-3-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol
SMILES	c1ccc2c(c1)c(c(c(c2O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
Canonical_SMILES	C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C
InChI	1/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3
InChI_3D	1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
AuxInfo	1/0/N:15,16,18,17,14,13,1,2,22,23,21,25,26,28,27,24,20,3,4,11,19,29,31,30,12,7,8,5,6,9,10,32,33/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6d8;;w11;s7;s12;;;;;s8s11;s12;s20;;;s21;s22;s22;s23;s23;s15s16s25;s17s24s27;s18s26s28;s9;s10;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;/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;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;5.2053,2.0084,0;5.205,3.0084,0;4.3408,-.4979,0;6.0709,3.5086,0;-4.6891,9.8717,0;-6.0551,9.5053,0;1.2406,4.1413,0;-1.2245,7.8727,0;4.3394,1.5081,0;4.3389,3.5081,0;3.4727,4.0079,0;-3.4566,8.006,0;.008,6.007,0;2.6065,4.5077,0;-4.3228,8.5058,0;-2.5904,7.5063,0;.8742,5.5072,0;-.8581,6.5067,0;-5.1889,9.0056,0;1.7404,5.0074,0;-1.7243,7.0065,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6384,1.7585,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;6.321,3.0757,0;5.8208,3.9415,0;6.5038,3.7587,0;-4.2561,9.6218,0;-5.1222,10.1216,0;-4.4393,10.3048,0;-5.8052,9.9384,0;-6.4882,9.7552,0;-6.305,9.0722,0;1.6737,3.8914,0;.8075,4.3912,0;.9907,3.7082,0;-.7914,7.6228,0;-1.6576,8.1225,0;-.9746,8.3057,0;4.0893,1.9411,0;4.5895,1.0752,0;4.5887,3.9412,0;4.089,3.0751,0;3.7226,4.441,0;3.2228,3.5748,0;-3.7065,7.5729,0;-3.2067,8.4391,0;.2579,6.44,0;-.2418,5.5739,0;2.8564,4.9407,0;2.3566,4.0746,0;-4.0729,8.9389,0;-4.5726,8.0727,0;-2.8403,7.0732,0;-2.3405,7.9393,0;.6243,5.0741,0;1.1241,5.9403,0;-.6082,6.9398,0;-1.108,6.0737,0;-5.4388,8.5725,0;1.9903,5.4405,0;-1.9742,6.5734,0;3.0367,-1.749,0;2.1648,2.7612,0;
Duplicates	ChEBI28433
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28433.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28433.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28433.sdf