CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12448_s0 (10208)

Formula C₂₁H₂₆O₄

MW 342.43

InChIKey LNXBEIZREVRNTF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.0548

PSA 66.76

MR 99.2331

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.55099

PM7_Total_Energy_ev -4112.0611

PM7_Electronic_Energy_ev -31083.27072

PM7_Dipole_Debye 4.59657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 389.34

PM7_COSMO_Volue_cubic_ang 441.73

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.7195083550470147

OPENEYE_Name 4-[(2~{S})-4-(4-~{tert}-butylphenyl)-2-hydroxy-butoxy]benzoic acid

SMILES c1cc(ccc1C(=O)O)OCC(CCc2ccc(cc2)C(C)(C)C)O

Canonical_SMILES O[C@H](COc1ccc(cc1)C(=O)O)CCc1ccc(cc1)C(C)(C)C

InChI 1/C21H26O4/c1-21(2,3)17-9-4-15(5-10-17)6-11-18(22)14-25-19-12-7-16(8-13-19)20(23)24/h4-5,7-10,12-13,18,22H,6,11,14H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H26O4/c1-21(2,3)17-9-4-15(5-10-17)6-11-18(22)14-25-19-12-7-16(8-13-19)20(23)24/h4-5,7-10,12-13,18,22H,6,11,14H2,1-3H3,(H,23,24)/t18-/m0/s1

AuxInfo 1/1/N:14,15,16,3,4,17,1,2,5,6,18,7,8,19,10,9,11,20,12,13,21,24,22,23,25/E:(1,2,3)(4,5)(7,8)(9,10)(12,13)(23,24)/F:14,15,16,3,4,17,1,2,5,6,18,7,8,19,10,9,11,20,12,13,21,24,23,22,25/E:(1,2,3)(4,5)(7,8)(9,10)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;;;;s10;s17;;s18s19;s11s14s15s16;d13;s13;s20;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-3.0955,1.9138,0;-4.5981,2.7813,0;-3.5981,1.0432,0;-5.1007,1.9107,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.5981,2.7783,0;-4.6033,1.0373,0;0,2.0104,0;0,-1,0;-4.6122,-.9783,0;-5.9783,-1.3443,0;-6.3443,.0217,0;-3.0981,3.6444,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-5.4783,-.4783,0;-.866,-1.5,0;.866,-1.5,0;-1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5955,1.9145,0;-4.8475,3.2146,0;-3.3469,.6109,0;-5.6007,1.9122,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3622,-.5452,0;-4.8622,-1.4113,0;-4.1792,-1.2283,0;-5.5453,-1.5943,0;-6.4113,-1.0943,0;-6.2283,-1.7773,0;-6.5943,-.4113,0;-6.0943,.4548,0;-6.7773,.2717,0;-3.5311,3.8944,0;-2.6651,3.3944,0;-3.0311,4.7604,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;.866,-2,0;-1.4821,5.3094,0;

Duplicates DB12448_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12448_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12448_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12448_s0.sdf

Formula	C₂₁H₂₆O₄
MW	342.43
InChIKey	LNXBEIZREVRNTF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.0548
PSA	66.76
MR	99.2331
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.55099
PM7_Total_Energy_ev	-4112.0611
PM7_Electronic_Energy_ev	-31083.27072
PM7_Dipole_Debye	4.59657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	389.34
PM7_COSMO_Volue_cubic_ang	441.73
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.7195083550470147
OPENEYE_Name	4-[(2~{S})-4-(4-~{tert}-butylphenyl)-2-hydroxy-butoxy]benzoic acid
SMILES	c1cc(ccc1C(=O)O)OCC(CCc2ccc(cc2)C(C)(C)C)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)C(=O)O)CCc1ccc(cc1)C(C)(C)C
InChI	1/C21H26O4/c1-21(2,3)17-9-4-15(5-10-17)6-11-18(22)14-25-19-12-7-16(8-13-19)20(23)24/h4-5,7-10,12-13,18,22H,6,11,14H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H26O4/c1-21(2,3)17-9-4-15(5-10-17)6-11-18(22)14-25-19-12-7-16(8-13-19)20(23)24/h4-5,7-10,12-13,18,22H,6,11,14H2,1-3H3,(H,23,24)/t18-/m0/s1
AuxInfo	1/1/N:14,15,16,3,4,17,1,2,5,6,18,7,8,19,10,9,11,20,12,13,21,24,22,23,25/E:(1,2,3)(4,5)(7,8)(9,10)(12,13)(23,24)/F:14,15,16,3,4,17,1,2,5,6,18,7,8,19,10,9,11,20,12,13,21,24,23,22,25/E:(1,2,3)(4,5)(7,8)(9,10)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;;;;s10;s17;;s18s19;s11s14s15s16;d13;s13;s20;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-3.0955,1.9138,0;-4.5981,2.7813,0;-3.5981,1.0432,0;-5.1007,1.9107,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.5981,2.7783,0;-4.6033,1.0373,0;0,2.0104,0;0,-1,0;-4.6122,-.9783,0;-5.9783,-1.3443,0;-6.3443,.0217,0;-3.0981,3.6444,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-5.4783,-.4783,0;-.866,-1.5,0;.866,-1.5,0;-1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5955,1.9145,0;-4.8475,3.2146,0;-3.3469,.6109,0;-5.6007,1.9122,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3622,-.5452,0;-4.8622,-1.4113,0;-4.1792,-1.2283,0;-5.5453,-1.5943,0;-6.4113,-1.0943,0;-6.2283,-1.7773,0;-6.5943,-.4113,0;-6.0943,.4548,0;-6.7773,.2717,0;-3.5311,3.8944,0;-2.6651,3.3944,0;-3.0311,4.7604,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;.866,-2,0;-1.4821,5.3094,0;
Duplicates	DB12448_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12448_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12448_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12448_s0.sdf