CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01039 (1217)

Formula C₂₀H₂₁ClO₄

MW 360.84

InChIKey YMTINGFKWWXKFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.51

logP 4.68

PSA 52.6

MR 97.9835

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.79684

PM7_Total_Energy_ev -4188.20154

PM7_Electronic_Energy_ev -31972.55595

PM7_Dipole_Debye 4.19326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 376

PM7_COSMO_Volue_cubic_ang 439.08

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -5.169

PM7_Electronigativity_ev 5.169

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 3.1418815851364066

OPENEYE_Name isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoate

SMILES c1cc(ccc1C(=O)c2ccc(cc2)Cl)OC(C(=O)OC(C)C)(C)C

Canonical_SMILES CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C

InChI 1/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3

InChI_3D 1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3

AuxInfo 1/0/N:15,16,17,18,3,4,1,2,7,8,5,6,19,10,9,12,11,13,14,20,25,21,22,24,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;;;;;;s15s16;s14s17s18;d13;d14;s11s20;s14s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-1.7321,4.0104,0;-3.0981,4.6444,0;-2.0981,6.3764,0;-.366,4.3764,0;-1.366,2.6444,0;-2.5981,5.5104,0;-.866,3.5104,0;-.866,-2.25,0;-2.5981,3.5104,0;0,3.0104,0;-1.7321,5.0104,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-2.6651,4.3944,0;-3.5311,4.8944,0;-3.3481,4.2114,0;-1.6651,6.1264,0;-1.8481,6.8094,0;-2.5311,6.6264,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-.933,2.3944,0;-1.799,2.8944,0;-1.616,2.2114,0;-3.0311,5.7604,0;

Duplicates DB01039

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01039.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01039.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01039.sdf

Formula	C₂₀H₂₁ClO₄
MW	360.84
InChIKey	YMTINGFKWWXKFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.51
logP	4.68
PSA	52.6
MR	97.9835
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.79684
PM7_Total_Energy_ev	-4188.20154
PM7_Electronic_Energy_ev	-31972.55595
PM7_Dipole_Debye	4.19326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	376
PM7_COSMO_Volue_cubic_ang	439.08
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-5.169
PM7_Electronigativity_ev	5.169
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	3.1418815851364066
OPENEYE_Name	isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoate
SMILES	c1cc(ccc1C(=O)c2ccc(cc2)Cl)OC(C(=O)OC(C)C)(C)C
Canonical_SMILES	CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C
InChI	1/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
InChI_3D	1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
AuxInfo	1/0/N:15,16,17,18,3,4,1,2,7,8,5,6,19,10,9,12,11,13,14,20,25,21,22,24,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;;;;;;s15s16;s14s17s18;d13;d14;s11s20;s14s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-1.7321,4.0104,0;-3.0981,4.6444,0;-2.0981,6.3764,0;-.366,4.3764,0;-1.366,2.6444,0;-2.5981,5.5104,0;-.866,3.5104,0;-.866,-2.25,0;-2.5981,3.5104,0;0,3.0104,0;-1.7321,5.0104,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-2.6651,4.3944,0;-3.5311,4.8944,0;-3.3481,4.2114,0;-1.6651,6.1264,0;-1.8481,6.8094,0;-2.5311,6.6264,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-.933,2.3944,0;-1.799,2.8944,0;-1.616,2.2114,0;-3.0311,5.7604,0;
Duplicates	DB01039
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01039.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01039.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01039.sdf