CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32240 (10159)

Formula C₄₉H₇₆O₃

MW 713.14

InChIKey RIQIJXOWVAHQES-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 52

Number_Rings 3

Number_Bonds 130

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 15.5

logP 14.5716

PSA 35.53

MR 230.529

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.75743

PM7_Total_Energy_ev -7932.7825

PM7_Electronic_Energy_ev -102389.23144

PM7_Dipole_Debye 3.56441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 764.21

PM7_COSMO_Volue_cubic_ang 1053.86

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 2.794878581035642

OPENEYE_Name [(2~{R})-2,5,7,8-tetramethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-yl] (2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

SMILES c12c(c(c(c(c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)OC(=O)C=C(C=CC=C(C=CC3=C(CCCC3(C)C)C)C)C)C

Canonical_SMILES C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C)C)CCC[C@@H](CCCC(C)C)C

InChI 1/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3

InChI_3D 1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1

AuxInfo 1/0/N:34,35,37,36,29,30,28,27,26,25,31,32,33,40,41,11,39,21,43,44,46,45,13,12,42,19,10,9,18,22,38,20,14,47,49,48,15,16,8,4,3,2,1,7,17,6,5,23,24,50,52,51/E:(1,2)(11,12)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s7;w9;;w11;s11;;s10w13;s12w14;s14;s1;s8;s18;s19;s21;s7s22;s20;s2;s3;s4;s8;s15;s16;s23;s23;s24;;;;;s24;s38;;;s39;s40;s40;s41;s41;s34s35s43;s36s42s45;s37s44s46;d17;s5s24;s6s17;s9;s10;s11;s12;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;/rC:1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;2.6086,-7.2462,0;3.4746,-6.7462,0;1.0917,-6.3734,0;1.0903,-5.3734,0;-1.5085,-4.8772,0;-1.5099,-3.8772,0;-.6417,-5.3759,0;-2.3781,-2.3784,0;.2236,-4.8747,0;-2.3767,-3.3784,0;-1.5128,-1.8772,0;2.6026,-.5032,0;4.3435,-7.2412,0;3.4761,-.0036,0;4.3465,-8.2464,0;3.4804,-8.7566,0;2.6115,-8.2514,0;3.4774,1.0034,0;.8671,-2.2478,0;.8676,2.5138,0;-.8675,1.5031,0;3.4717,-5.7462,0;.2221,-3.8747,0;-3.242,-3.8797,0;1.6265,-8.0787,0;2.0112,-9.8953,0;5.2002,.6961,0;7.8616,10.0466,0;9.1449,10.6408,0;3.9168,5.103,0;7.0776,5.0082,0;3.8219,1.9422,0;4.1665,2.8809,0;8.1113,7.8245,0;5.5446,6.636,0;4.511,3.8197,0;8.4558,8.7633,0;7.7667,6.8857,0;5.2001,5.6973,0;6.4834,6.2915,0;8.8003,9.702,0;4.8556,4.7585,0;7.4222,5.947,0;-.6461,-2.3759,0;2.6052,1.5109,0;-1.5143,-.8772,0;.6591,-6.6241,0;1.523,-5.1228,0;-1.9411,-5.1278,0;-1.0773,-3.6266,0;-.641,-5.8759,0;-2.8115,-2.1291,0;2.9228,-.8872,0;2.2803,-.8855,0;4.8363,-7.3261,0;4.5123,-6.7705,0;3.9687,.0821,0;3.6456,-.474,0;4.5207,-8.7151,0;4.8384,-8.1572,0;3.1594,-9.1399,0;3.8037,-9.1381,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;2.9717,-5.7477,0;3.9717,-5.7448,0;3.4703,-5.2462,0;-.2779,-3.8754,0;.7221,-3.874,0;.2214,-3.3747,0;-3.4926,-3.447,0;-3.6746,-4.1303,0;-2.9914,-4.3123,0;1.7129,-7.5862,0;1.5401,-8.5712,0;1.134,-7.9923,0;1.5416,-9.7238,0;2.4809,-10.0668,0;1.8397,-10.3649,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;7.6893,9.5772,0;8.0338,10.516,0;7.3922,10.2189,0;8.6755,10.8131,0;9.3171,11.1102,0;9.6143,10.4685,0;4.0891,5.5724,0;3.7445,4.6336,0;3.4474,5.2753,0;6.6083,5.1805,0;7.547,4.8359,0;6.9054,4.5388,0;4.2913,1.7699,0;3.3526,2.1144,0;4.6359,2.7087,0;3.6971,3.0532,0;8.5806,7.6522,0;7.6419,7.9968,0;5.7169,7.1054,0;5.0752,6.8083,0;4.9804,3.6474,0;4.0416,3.992,0;7.9864,8.9355,0;8.9252,8.591,0;7.2973,7.058,0;8.2361,6.7135,0;4.7307,5.8695,0;5.6695,5.525,0;6.3111,5.8221,0;6.6557,6.7609,0;9.2697,9.5298,0;5.3249,4.5862,0;7.8916,5.7747,0;

Duplicates ChEBI32240

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32240.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32240.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32240.sdf

Formula	C₄₉H₇₆O₃
MW	713.14
InChIKey	RIQIJXOWVAHQES-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	52
Number_Rings	3
Number_Bonds	130
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	15.5
logP	14.5716
PSA	35.53
MR	230.529
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.75743
PM7_Total_Energy_ev	-7932.7825
PM7_Electronic_Energy_ev	-102389.23144
PM7_Dipole_Debye	3.56441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	764.21
PM7_COSMO_Volue_cubic_ang	1053.86
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	2.794878581035642
OPENEYE_Name	[(2~{R})-2,5,7,8-tetramethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-yl] (2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILES	c12c(c(c(c(c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)OC(=O)C=C(C=CC=C(C=CC3=C(CCCC3(C)C)C)C)C)C
Canonical_SMILES	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C)C)CCC[C@@H](CCCC(C)C)C
InChI	1/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3
InChI_3D	1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1
AuxInfo	1/0/N:34,35,37,36,29,30,28,27,26,25,31,32,33,40,41,11,39,21,43,44,46,45,13,12,42,19,10,9,18,22,38,20,14,47,49,48,15,16,8,4,3,2,1,7,17,6,5,23,24,50,52,51/E:(1,2)(11,12)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s7;w9;;w11;s11;;s10w13;s12w14;s14;s1;s8;s18;s19;s21;s7s22;s20;s2;s3;s4;s8;s15;s16;s23;s23;s24;;;;;s24;s38;;;s39;s40;s40;s41;s41;s34s35s43;s36s42s45;s37s44s46;d17;s5s24;s6s17;s9;s10;s11;s12;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;/rC:1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;2.6086,-7.2462,0;3.4746,-6.7462,0;1.0917,-6.3734,0;1.0903,-5.3734,0;-1.5085,-4.8772,0;-1.5099,-3.8772,0;-.6417,-5.3759,0;-2.3781,-2.3784,0;.2236,-4.8747,0;-2.3767,-3.3784,0;-1.5128,-1.8772,0;2.6026,-.5032,0;4.3435,-7.2412,0;3.4761,-.0036,0;4.3465,-8.2464,0;3.4804,-8.7566,0;2.6115,-8.2514,0;3.4774,1.0034,0;.8671,-2.2478,0;.8676,2.5138,0;-.8675,1.5031,0;3.4717,-5.7462,0;.2221,-3.8747,0;-3.242,-3.8797,0;1.6265,-8.0787,0;2.0112,-9.8953,0;5.2002,.6961,0;7.8616,10.0466,0;9.1449,10.6408,0;3.9168,5.103,0;7.0776,5.0082,0;3.8219,1.9422,0;4.1665,2.8809,0;8.1113,7.8245,0;5.5446,6.636,0;4.511,3.8197,0;8.4558,8.7633,0;7.7667,6.8857,0;5.2001,5.6973,0;6.4834,6.2915,0;8.8003,9.702,0;4.8556,4.7585,0;7.4222,5.947,0;-.6461,-2.3759,0;2.6052,1.5109,0;-1.5143,-.8772,0;.6591,-6.6241,0;1.523,-5.1228,0;-1.9411,-5.1278,0;-1.0773,-3.6266,0;-.641,-5.8759,0;-2.8115,-2.1291,0;2.9228,-.8872,0;2.2803,-.8855,0;4.8363,-7.3261,0;4.5123,-6.7705,0;3.9687,.0821,0;3.6456,-.474,0;4.5207,-8.7151,0;4.8384,-8.1572,0;3.1594,-9.1399,0;3.8037,-9.1381,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;2.9717,-5.7477,0;3.9717,-5.7448,0;3.4703,-5.2462,0;-.2779,-3.8754,0;.7221,-3.874,0;.2214,-3.3747,0;-3.4926,-3.447,0;-3.6746,-4.1303,0;-2.9914,-4.3123,0;1.7129,-7.5862,0;1.5401,-8.5712,0;1.134,-7.9923,0;1.5416,-9.7238,0;2.4809,-10.0668,0;1.8397,-10.3649,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;7.6893,9.5772,0;8.0338,10.516,0;7.3922,10.2189,0;8.6755,10.8131,0;9.3171,11.1102,0;9.6143,10.4685,0;4.0891,5.5724,0;3.7445,4.6336,0;3.4474,5.2753,0;6.6083,5.1805,0;7.547,4.8359,0;6.9054,4.5388,0;4.2913,1.7699,0;3.3526,2.1144,0;4.6359,2.7087,0;3.6971,3.0532,0;8.5806,7.6522,0;7.6419,7.9968,0;5.7169,7.1054,0;5.0752,6.8083,0;4.9804,3.6474,0;4.0416,3.992,0;7.9864,8.9355,0;8.9252,8.591,0;7.2973,7.058,0;8.2361,6.7135,0;4.7307,5.8695,0;5.6695,5.525,0;6.3111,5.8221,0;6.6557,6.7609,0;9.2697,9.5298,0;5.3249,4.5862,0;7.8916,5.7747,0;
Duplicates	ChEBI32240
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32240.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32240.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32240.sdf