CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16947 (13232)

Formula C₁₆H₂₂O₄

MW 278.35

InChIKey ORMHJJCIJXWHFH-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.7036

PSA 63.6

MR 78.4868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.5253

PM7_Total_Energy_ev -3444.75283

PM7_Electronic_Energy_ev -24762.30958

PM7_Dipole_Debye 0.30132

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev 0.043

PM7_COSMO_Area_square_ang 314.6

PM7_COSMO_Volue_cubic_ang 361.78

PM7_Electron_Affinity_ev -0.043

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 9.526

PM7_Global_Hardness_ev 4.763

PM7_Global_Softness_ev 0.2099517111064455

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.19075

PM7_Electrophilicity_ev 2.3386941003569177

OPENEYE_Name 4-(2,6-diisopropylphenoxy)-4-oxo-butanoic acid

SMILES c1cc(c(c(c1)C(C)C)OC(=O)CCC(=O)O)C(C)C

Canonical_SMILES CC(c1cccc(c1OC(=O)CCC(=O)O)C(C)C)C

InChI 1/C16H22O4/c1-10(2)12-6-5-7-13(11(3)4)16(12)20-15(19)9-8-14(17)18/h5-7,10-11H,8-9H2,1-4H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H22O4/c1-10(2)12-6-5-7-13(11(3)4)16(12)20-15(19)9-8-14(17)18/h5-7,10-11H,8-9H2,1-4H3,(H,17,18)

AuxInfo 1/1/N:9,10,11,12,1,2,3,13,14,15,16,4,5,7,8,6,17,19,18,20/E:(1,2,3,4)(6,7)(10,11)(12,13)(17,18)/F:9,10,11,12,1,2,3,13,14,15,16,4,5,7,8,6,19,17,18,20/E:(1,2,3,4)(6,7)(10,11)(12,13)/rA:42nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8s13;s4s9s10;s5s11s12;d7;d8;s7;s6s8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,7.2604,0;-.866,4.2604,0;-2.8831,1.5057,0;-3.2531,2.8707,0;1.2376,2.8676,0;2.6025,2.4976,0;-.866,6.2604,0;-.866,5.2604,0;-2.3856,2.3732,0;1.735,2.0001,0;0,7.7604,0;-1.7321,3.7604,0;-1.7321,7.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-.366,6.2604,0;-1.366,6.2604,0;-1.366,5.2604,0;-.366,5.2604,0;-2.1369,2.807,0;1.9837,1.5664,0;-1.7321,8.2604,0;

Duplicates DB16947

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16947.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16947.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16947.sdf

Formula	C₁₆H₂₂O₄
MW	278.35
InChIKey	ORMHJJCIJXWHFH-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.7036
PSA	63.6
MR	78.4868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.5253
PM7_Total_Energy_ev	-3444.75283
PM7_Electronic_Energy_ev	-24762.30958
PM7_Dipole_Debye	0.30132
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	0.043
PM7_COSMO_Area_square_ang	314.6
PM7_COSMO_Volue_cubic_ang	361.78
PM7_Electron_Affinity_ev	-0.043
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	9.526
PM7_Global_Hardness_ev	4.763
PM7_Global_Softness_ev	0.2099517111064455
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.19075
PM7_Electrophilicity_ev	2.3386941003569177
OPENEYE_Name	4-(2,6-diisopropylphenoxy)-4-oxo-butanoic acid
SMILES	c1cc(c(c(c1)C(C)C)OC(=O)CCC(=O)O)C(C)C
Canonical_SMILES	CC(c1cccc(c1OC(=O)CCC(=O)O)C(C)C)C
InChI	1/C16H22O4/c1-10(2)12-6-5-7-13(11(3)4)16(12)20-15(19)9-8-14(17)18/h5-7,10-11H,8-9H2,1-4H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H22O4/c1-10(2)12-6-5-7-13(11(3)4)16(12)20-15(19)9-8-14(17)18/h5-7,10-11H,8-9H2,1-4H3,(H,17,18)
AuxInfo	1/1/N:9,10,11,12,1,2,3,13,14,15,16,4,5,7,8,6,17,19,18,20/E:(1,2,3,4)(6,7)(10,11)(12,13)(17,18)/F:9,10,11,12,1,2,3,13,14,15,16,4,5,7,8,6,19,17,18,20/E:(1,2,3,4)(6,7)(10,11)(12,13)/rA:42nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8s13;s4s9s10;s5s11s12;d7;d8;s7;s6s8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,7.2604,0;-.866,4.2604,0;-2.8831,1.5057,0;-3.2531,2.8707,0;1.2376,2.8676,0;2.6025,2.4976,0;-.866,6.2604,0;-.866,5.2604,0;-2.3856,2.3732,0;1.735,2.0001,0;0,7.7604,0;-1.7321,3.7604,0;-1.7321,7.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-.366,6.2604,0;-1.366,6.2604,0;-1.366,5.2604,0;-.366,5.2604,0;-2.1369,2.807,0;1.9837,1.5664,0;-1.7321,8.2604,0;
Duplicates	DB16947
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16947.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16947.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16947.sdf