CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01241 (1461)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey HEMJJKBWTPKOJG-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.5732

PSA 46.53

MR 73.2198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.57713

PM7_Total_Energy_ev -3026.38627

PM7_Electronic_Energy_ev -20388.21476

PM7_Dipole_Debye 3.10534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev 0.339

PM7_COSMO_Area_square_ang 304.99

PM7_COSMO_Volue_cubic_ang 333.95

PM7_Electron_Affinity_ev -0.339

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 9.02

PM7_Global_Hardness_ev 4.51

PM7_Global_Softness_ev 0.22172949002217296

PM7_Chemical_Potential_ev -4.171

PM7_Electronigativity_ev 4.171

PM7_Back_Donation_Energy_ev -1.1275

PM7_Electrophilicity_ev 1.928740687361419

OPENEYE_Name 5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid

SMILES c1cc(c(cc1C)OCCCC(C(=O)O)(C)C)C

Canonical_SMILES Cc1ccc(c(c1)OCCCC(C(=O)O)(C)C)C

InChI 1/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)

AuxInfo 1/1/N:8,9,10,11,12,1,2,13,14,3,4,5,6,7,15,16,17,18/E:(3,4)(16,17)/F:8,9,10,11,12,1,2,13,14,3,4,5,6,7,15,17,16,18/E:(3,4)/rA:40nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s5;;;;s12;s12;s7s10s11s13;d7;s7;s6s14;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-4.3301,5.5104,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.9641,5.8764,0;-3.9641,4.1444,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-3.4641,5.0104,0;-4.3301,6.5104,0;-5.1962,5.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-3.3971,6.1264,0;-2.5311,5.6264,0;-2.7141,6.3094,0;-3.5311,3.8944,0;-4.3971,4.3944,0;-4.2141,3.7114,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-5.6292,5.2604,0;

Duplicates DB01241

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01241.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01241.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01241.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	HEMJJKBWTPKOJG-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.5732
PSA	46.53
MR	73.2198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.57713
PM7_Total_Energy_ev	-3026.38627
PM7_Electronic_Energy_ev	-20388.21476
PM7_Dipole_Debye	3.10534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	0.339
PM7_COSMO_Area_square_ang	304.99
PM7_COSMO_Volue_cubic_ang	333.95
PM7_Electron_Affinity_ev	-0.339
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	9.02
PM7_Global_Hardness_ev	4.51
PM7_Global_Softness_ev	0.22172949002217296
PM7_Chemical_Potential_ev	-4.171
PM7_Electronigativity_ev	4.171
PM7_Back_Donation_Energy_ev	-1.1275
PM7_Electrophilicity_ev	1.928740687361419
OPENEYE_Name	5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid
SMILES	c1cc(c(cc1C)OCCCC(C(=O)O)(C)C)C
Canonical_SMILES	Cc1ccc(c(c1)OCCCC(C(=O)O)(C)C)C
InChI	1/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
AuxInfo	1/1/N:8,9,10,11,12,1,2,13,14,3,4,5,6,7,15,16,17,18/E:(3,4)(16,17)/F:8,9,10,11,12,1,2,13,14,3,4,5,6,7,15,17,16,18/E:(3,4)/rA:40nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s5;;;;s12;s12;s7s10s11s13;d7;s7;s6s14;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-4.3301,5.5104,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.9641,5.8764,0;-3.9641,4.1444,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-3.4641,5.0104,0;-4.3301,6.5104,0;-5.1962,5.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-3.3971,6.1264,0;-2.5311,5.6264,0;-2.7141,6.3094,0;-3.5311,3.8944,0;-4.3971,4.3944,0;-4.2141,3.7114,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-5.6292,5.2604,0;
Duplicates	DB01241
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01241.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01241.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01241.sdf