CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00163 (80)

Formula C₂₉H₅₀O₂

MW 430.71

InChIKey GVJHHUAWPYXKBD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.61

logP 8.8402

PSA 29.46

MR 139.271

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.46159

PM7_Total_Energy_ev -4830.40775

PM7_Electronic_Energy_ev -53953.97816

PM7_Dipole_Debye 1.38998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.154

PM7_LUMO_Energy_ev 0.326

PM7_COSMO_Area_square_ang 435.58

PM7_COSMO_Volue_cubic_ang 645.95

PM7_Electron_Affinity_ev -0.326

PM7_Ionization_Energy_ev 8.154

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -3.914

PM7_Electronigativity_ev 3.914

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 1.8065325471698113

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

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

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

InChI 1/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3

InChI_3D 1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

AuxInfo 1/0/N:14,15,17,16,12,11,10,13,20,21,19,23,24,26,25,22,7,18,8,27,29,28,4,3,2,1,6,5,9,31,30/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s1;s7;s8;s2;s3;s4;s9;;;;;s9;s18;;;s19;s20;s20;s21;s21;s14s15s23;s16s22s25;s17s24s26;s5s9;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;/rC:1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;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;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;2.6052,1.5109,0;-.8653,-.5013,0;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;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;-.8646,-1.0013,0;

Duplicates DB00163;DB14476_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00163.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00163.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00163.sdf

Formula	C₂₉H₅₀O₂
MW	430.71
InChIKey	GVJHHUAWPYXKBD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.61
logP	8.8402
PSA	29.46
MR	139.271
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.46159
PM7_Total_Energy_ev	-4830.40775
PM7_Electronic_Energy_ev	-53953.97816
PM7_Dipole_Debye	1.38998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.154
PM7_LUMO_Energy_ev	0.326
PM7_COSMO_Area_square_ang	435.58
PM7_COSMO_Volue_cubic_ang	645.95
PM7_Electron_Affinity_ev	-0.326
PM7_Ionization_Energy_ev	8.154
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-3.914
PM7_Electronigativity_ev	3.914
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	1.8065325471698113
OPENEYE_Name	(2~{R})-2,5,7,8-tetramethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-ol
SMILES	c12c(c(c(c(c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)O)C
Canonical_SMILES	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C
InChI	1/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3
InChI_3D	1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
AuxInfo	1/0/N:14,15,17,16,12,11,10,13,20,21,19,23,24,26,25,22,7,18,8,27,29,28,4,3,2,1,6,5,9,31,30/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s1;s7;s8;s2;s3;s4;s9;;;;;s9;s18;;;s19;s20;s20;s21;s21;s14s15s23;s16s22s25;s17s24s26;s5s9;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;/rC:1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;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;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;2.6052,1.5109,0;-.8653,-.5013,0;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;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;-.8646,-1.0013,0;
Duplicates	DB00163;DB14476_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00163.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00163.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00163.sdf