CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194185 (107480)

Formula C₃₁H₅₂O₄

MW 488.75

InChIKey LCFWOFKPFDWYLR-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 88

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 9.41

logP 8.598

PSA 55.76

MR 150.319

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.56638

PM7_Total_Energy_ev -5693.52093

PM7_Electronic_Energy_ev -63839.41626

PM7_Dipole_Debye 3.89846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev 0.223

PM7_COSMO_Area_square_ang 497.59

PM7_COSMO_Volue_cubic_ang 708.84

PM7_Electron_Affinity_ev -0.223

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 8.804

PM7_Global_Hardness_ev 4.402

PM7_Global_Softness_ev 0.22716946842344388

PM7_Chemical_Potential_ev -4.179

PM7_Electronigativity_ev 4.179

PM7_Back_Donation_Energy_ev -1.1005

PM7_Electrophilicity_ev 1.9836484552476148

OPENEYE_Name 2-[(2~{R})-2,5,7,8-tetramethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-yl]oxyacetic acid

SMILES c12c(c(c(c(c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)OCC(=O)O)C

Canonical_SMILES C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OCC(=O)O)C)CCC[C@@H](CCCC(C)C)C

InChI 1/C31H52O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-20-28(32)33)24(5)25(6)30(27)35-31/h21-23H,9-20H2,1-8H3,(H,32,33)/f/h32H

InChI_3D 1S/C31H52O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-20-28(32)33)24(5)25(6)30(27)35-31/h21-23H,9-20H2,1-8H3,(H,32,33)/t22-,23-,31-/m1/s1

AuxInfo 1/1/N:15,16,18,17,13,12,11,14,22,23,21,25,26,28,27,24,8,20,9,19,29,31,30,4,3,2,1,7,6,5,10,32,34,35,33/E:(1,2)(32,33)/F:15,16,18,17,13,12,11,14,22,23,21,25,26,28,27,24,8,20,9,19,29,31,30,4,3,2,1,7,6,5,10,34,32,35,33/E:(1,2)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s1;s8;s9;s2;s3;s4;s10;;;;;s7;s10;s20;;;s21;s22;s22;s23;s23;s15s16s25;s17s24s27;s18s26s28;d7;s5s10;s7;s6s19;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;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;s34;/rC:1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;-1.5114,-2.8772,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8671,-2.2478,0;.8676,2.5138,0;-.8675,1.5031,0;5.2002,.6961,0;7.8616,10.0466,0;9.1449,10.6408,0;3.9168,5.103,0;7.0776,5.0082,0;-1.5128,-1.8772,0;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;-2.3767,-3.3784,0;2.6052,1.5109,0;-.6446,-3.3759,0;-1.5143,-.8772,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;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;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;-2.0128,-1.8779,0;-1.0128,-1.8765,0;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;-.6439,-3.8759,0;

Duplicates ChEBI194185

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194185.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194185.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194185.sdf

Formula	C₃₁H₅₂O₄
MW	488.75
InChIKey	LCFWOFKPFDWYLR-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	88
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	9.41
logP	8.598
PSA	55.76
MR	150.319
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.56638
PM7_Total_Energy_ev	-5693.52093
PM7_Electronic_Energy_ev	-63839.41626
PM7_Dipole_Debye	3.89846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	0.223
PM7_COSMO_Area_square_ang	497.59
PM7_COSMO_Volue_cubic_ang	708.84
PM7_Electron_Affinity_ev	-0.223
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	8.804
PM7_Global_Hardness_ev	4.402
PM7_Global_Softness_ev	0.22716946842344388
PM7_Chemical_Potential_ev	-4.179
PM7_Electronigativity_ev	4.179
PM7_Back_Donation_Energy_ev	-1.1005
PM7_Electrophilicity_ev	1.9836484552476148
OPENEYE_Name	2-[(2~{R})-2,5,7,8-tetramethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-yl]oxyacetic acid
SMILES	c12c(c(c(c(c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)OCC(=O)O)C
Canonical_SMILES	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OCC(=O)O)C)CCC[C@@H](CCCC(C)C)C
InChI	1/C31H52O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-20-28(32)33)24(5)25(6)30(27)35-31/h21-23H,9-20H2,1-8H3,(H,32,33)/f/h32H
InChI_3D	1S/C31H52O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-20-28(32)33)24(5)25(6)30(27)35-31/h21-23H,9-20H2,1-8H3,(H,32,33)/t22-,23-,31-/m1/s1
AuxInfo	1/1/N:15,16,18,17,13,12,11,14,22,23,21,25,26,28,27,24,8,20,9,19,29,31,30,4,3,2,1,7,6,5,10,32,34,35,33/E:(1,2)(32,33)/F:15,16,18,17,13,12,11,14,22,23,21,25,26,28,27,24,8,20,9,19,29,31,30,4,3,2,1,7,6,5,10,34,32,35,33/E:(1,2)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s1;s8;s9;s2;s3;s4;s10;;;;;s7;s10;s20;;;s21;s22;s22;s23;s23;s15s16s25;s17s24s27;s18s26s28;d7;s5s10;s7;s6s19;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;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;s34;/rC:1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;-1.5114,-2.8772,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8671,-2.2478,0;.8676,2.5138,0;-.8675,1.5031,0;5.2002,.6961,0;7.8616,10.0466,0;9.1449,10.6408,0;3.9168,5.103,0;7.0776,5.0082,0;-1.5128,-1.8772,0;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;-2.3767,-3.3784,0;2.6052,1.5109,0;-.6446,-3.3759,0;-1.5143,-.8772,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;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;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;-2.0128,-1.8779,0;-1.0128,-1.8765,0;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;-.6439,-3.8759,0;
Duplicates	ChEBI194185
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194185.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194185.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194185.sdf