CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14001 (11752)

Formula C₃₃H₅₄O₅

MW 530.79

InChIKey IELOKBJPULMYRW-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 93

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.2

logP 8.9048

PSA 72.83

MR 160.133

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.91842

PM7_Total_Energy_ev -6262.28776

PM7_Electronic_Energy_ev -71094.51578

PM7_Dipole_Debye 1.85857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev 0.266

PM7_COSMO_Area_square_ang 536.49

PM7_COSMO_Volue_cubic_ang 758.18

PM7_Electron_Affinity_ev -0.266

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 8.802

PM7_Global_Hardness_ev 4.401

PM7_Global_Softness_ev 0.22722108611679165

PM7_Chemical_Potential_ev -4.135

PM7_Electronigativity_ev 4.135

PM7_Back_Donation_Energy_ev -1.10025

PM7_Electrophilicity_ev 1.94253862758464

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

SMILES c12c(c(c(c(c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)OC(=O)CCC(=O)O)C

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

InChI 1/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/f/h34H

InChI_3D 1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1

AuxInfo 1/1/N:16,17,19,18,14,13,12,15,24,25,23,27,28,30,29,26,20,21,9,22,10,31,33,32,4,3,2,1,7,8,6,5,11,34,37,35,38,36/E:(1,2)(34,35)/F:16,17,19,18,14,13,12,15,24,25,23,27,28,30,29,26,20,21,9,22,10,31,33,32,4,3,2,1,7,8,6,5,11,37,34,35,38,36/E:(1,2)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s1;s9;s10;s2;s3;s4;s11;;;;;s7;s8s20;s11;s22;;;s23;s24;s24;s25;s25;s16s17s27;s18s26s29;s19s28s30;d7;d8;s5s11;s7;s6s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s37;/rC:1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;-4.9769,-1.8822,0;-2.381,-.3784,0;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;-4.1116,-1.3809,0;-3.2463,-.8797,0;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;-4.9755,-2.8822,0;-2.3825,.6216,0;2.6052,1.5109,0;-5.8437,-1.3834,0;-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;-3.861,-1.8136,0;-4.3623,-.9483,0;-3.497,-.447,0;-2.9957,-1.3123,0;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;-6.2763,-1.6341,0;

Duplicates DB14001

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14001.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14001.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14001.sdf

Formula	C₃₃H₅₄O₅
MW	530.79
InChIKey	IELOKBJPULMYRW-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	93
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.2
logP	8.9048
PSA	72.83
MR	160.133
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.91842
PM7_Total_Energy_ev	-6262.28776
PM7_Electronic_Energy_ev	-71094.51578
PM7_Dipole_Debye	1.85857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	0.266
PM7_COSMO_Area_square_ang	536.49
PM7_COSMO_Volue_cubic_ang	758.18
PM7_Electron_Affinity_ev	-0.266
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	8.802
PM7_Global_Hardness_ev	4.401
PM7_Global_Softness_ev	0.22722108611679165
PM7_Chemical_Potential_ev	-4.135
PM7_Electronigativity_ev	4.135
PM7_Back_Donation_Energy_ev	-1.10025
PM7_Electrophilicity_ev	1.94253862758464
OPENEYE_Name	4-oxo-4-[(2~{R})-2,5,7,8-tetramethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-yl]oxy-butanoic acid
SMILES	c12c(c(c(c(c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)OC(=O)CCC(=O)O)C
Canonical_SMILES	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCC[C@@H](CCCC(C)C)C
InChI	1/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/f/h34H
InChI_3D	1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1
AuxInfo	1/1/N:16,17,19,18,14,13,12,15,24,25,23,27,28,30,29,26,20,21,9,22,10,31,33,32,4,3,2,1,7,8,6,5,11,34,37,35,38,36/E:(1,2)(34,35)/F:16,17,19,18,14,13,12,15,24,25,23,27,28,30,29,26,20,21,9,22,10,31,33,32,4,3,2,1,7,8,6,5,11,37,34,35,38,36/E:(1,2)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s1;s9;s10;s2;s3;s4;s11;;;;;s7;s8s20;s11;s22;;;s23;s24;s24;s25;s25;s16s17s27;s18s26s29;s19s28s30;d7;d8;s5s11;s7;s6s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s37;/rC:1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;-4.9769,-1.8822,0;-2.381,-.3784,0;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;-4.1116,-1.3809,0;-3.2463,-.8797,0;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;-4.9755,-2.8822,0;-2.3825,.6216,0;2.6052,1.5109,0;-5.8437,-1.3834,0;-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;-3.861,-1.8136,0;-4.3623,-.9483,0;-3.497,-.447,0;-2.9957,-1.3123,0;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;-6.2763,-1.6341,0;
Duplicates	DB14001
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14001.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14001.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14001.sdf