CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03788 (4073)

Formula C₂₄H₂₄O₄

MW 376.45

InChIKey JYHIGYLGYNCMGI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 4.654

PSA 66.76

MR 110.374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.60604

PM7_Total_Energy_ev -4453.04685

PM7_Electronic_Energy_ev -35625.61828

PM7_Dipole_Debye 3.51785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev 0.008

PM7_COSMO_Area_square_ang 398.89

PM7_COSMO_Volue_cubic_ang 475.87

PM7_Electron_Affinity_ev -0.008

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 8.868

PM7_Global_Hardness_ev 4.434

PM7_Global_Softness_ev 0.2255299954894001

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -1.1085

PM7_Electrophilicity_ev 2.2090072169598556

OPENEYE_Name 2-[4-[(3-benzyl-4-hydroxy-phenyl)methyl]-3,5-dimethyl-phenoxy]acetic acid

SMILES c1ccc(cc1)Cc2cc(ccc2O)Cc3c(cc(cc3C)OCC(=O)O)C

Canonical_SMILES OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)Cc1ccccc1)O

InChI 1/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,9,10,22,8,23,24,14,15,11,12,13,18,16,17,19,26,25,27,28/E:(1,2)(4,5)(6,7)(10,11)(16,17)(26,27)/F:20,21,1,2,3,4,5,6,7,9,10,22,8,23,24,14,15,11,12,13,18,16,17,19,26,27,25,28/E:(1,2)(4,5)(6,7)(10,11)(16,17)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6d8;s8;d9;s10;s14d15;s7d13;s9d10;;s14;s15;s11s13;s12s16;s19;d19;s17;s19;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,6.0155,0;.8631,5.5155,0;-.872,4.5104,0;-4.3422,6.5003,0;-3.4791,8.0054,0;0,2.0104,0;-.8721,5.5105,0;0,4.0104,0;-3.4702,6.0003,0;-2.6071,7.5054,0;-2.6071,6.5053,0;.872,4.5104,0;-4.3511,7.5054,0;-6.9477,6.9977,0;-3.4658,5.0003,0;-1.7418,8.0067,0;0,3.0104,0;-1.7396,6.0079,0;-6.0831,7.5003,0;-7.8152,7.4952,0;1.7395,4.013,0;-6.9447,5.9977,0;-5.2186,8.0028,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,6.5155,0;1.2946,5.7681,0;-1.3046,4.2598,0;-4.7737,6.2477,0;-3.4791,8.5054,0;-2.9658,5.0025,0;-3.9658,4.9981,0;-3.4636,4.5003,0;-1.4912,7.574,0;-1.9925,8.4393,0;-1.3092,8.2573,0;-.5,3.0104,0;.5,3.0104,0;-1.9883,5.5742,0;-1.4908,6.4417,0;-6.3344,7.9326,0;-5.8318,7.068,0;2.1717,4.2642,0;-7.377,5.7465,0;

Duplicates DB03788

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03788.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03788.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03788.sdf

Formula	C₂₄H₂₄O₄
MW	376.45
InChIKey	JYHIGYLGYNCMGI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	4.654
PSA	66.76
MR	110.374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.60604
PM7_Total_Energy_ev	-4453.04685
PM7_Electronic_Energy_ev	-35625.61828
PM7_Dipole_Debye	3.51785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	0.008
PM7_COSMO_Area_square_ang	398.89
PM7_COSMO_Volue_cubic_ang	475.87
PM7_Electron_Affinity_ev	-0.008
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	8.868
PM7_Global_Hardness_ev	4.434
PM7_Global_Softness_ev	0.2255299954894001
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-1.1085
PM7_Electrophilicity_ev	2.2090072169598556
OPENEYE_Name	2-[4-[(3-benzyl-4-hydroxy-phenyl)methyl]-3,5-dimethyl-phenoxy]acetic acid
SMILES	c1ccc(cc1)Cc2cc(ccc2O)Cc3c(cc(cc3C)OCC(=O)O)C
Canonical_SMILES	OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)Cc1ccccc1)O
InChI	1/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,9,10,22,8,23,24,14,15,11,12,13,18,16,17,19,26,25,27,28/E:(1,2)(4,5)(6,7)(10,11)(16,17)(26,27)/F:20,21,1,2,3,4,5,6,7,9,10,22,8,23,24,14,15,11,12,13,18,16,17,19,26,27,25,28/E:(1,2)(4,5)(6,7)(10,11)(16,17)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6d8;s8;d9;s10;s14d15;s7d13;s9d10;;s14;s15;s11s13;s12s16;s19;d19;s17;s19;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,6.0155,0;.8631,5.5155,0;-.872,4.5104,0;-4.3422,6.5003,0;-3.4791,8.0054,0;0,2.0104,0;-.8721,5.5105,0;0,4.0104,0;-3.4702,6.0003,0;-2.6071,7.5054,0;-2.6071,6.5053,0;.872,4.5104,0;-4.3511,7.5054,0;-6.9477,6.9977,0;-3.4658,5.0003,0;-1.7418,8.0067,0;0,3.0104,0;-1.7396,6.0079,0;-6.0831,7.5003,0;-7.8152,7.4952,0;1.7395,4.013,0;-6.9447,5.9977,0;-5.2186,8.0028,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,6.5155,0;1.2946,5.7681,0;-1.3046,4.2598,0;-4.7737,6.2477,0;-3.4791,8.5054,0;-2.9658,5.0025,0;-3.9658,4.9981,0;-3.4636,4.5003,0;-1.4912,7.574,0;-1.9925,8.4393,0;-1.3092,8.2573,0;-.5,3.0104,0;.5,3.0104,0;-1.9883,5.5742,0;-1.4908,6.4417,0;-6.3344,7.9326,0;-5.8318,7.068,0;2.1717,4.2642,0;-7.377,5.7465,0;
Duplicates	DB03788
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03788.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03788.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03788.sdf