CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13849 (11655)

Formula C₁₆H₂₂ClNO₄

MW 327.81

InChIKey CXQGFLBVUNUQIA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 2.909

PSA 55.84

MR 85.626

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.46319

PM7_Total_Energy_ev -3896.99903

PM7_Electronic_Energy_ev -30351.78012

PM7_Dipole_Debye 6.47844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 312.63

PM7_COSMO_Volue_cubic_ang 405.68

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.77

PM7_Global_Hardness_ev 4.385

PM7_Global_Softness_ev 0.22805017103762829

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -1.09625

PM7_Electrophilicity_ev 2.5770257696693273

OPENEYE_Name [4-(dimethylamino)-4-oxo-butyl] 2-(4-chlorophenoxy)-2-methyl-propanoate

SMILES c1cc(ccc1OC(C(=O)OCCCC(=O)N(C)C)(C)C)Cl

Canonical_SMILES CN(C(=O)CCCOC(=O)C(Oc1ccc(cc1)Cl)(C)C)C

InChI 1/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3

InChI_3D 1S/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3

AuxInfo 1/0/N:9,10,11,12,14,13,3,4,1,2,15,6,5,7,8,16,22,17,18,19,21,20/E:(1,2)(3,4)(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s7;s13;s14;s8s9s10;s7s11s12;d7;d8;s5s16;s8s15;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-6.0622,-3.5,0;-1.7321,-2,0;-.366,-2.366,0;-1.366,-.634,0;-6.9282,-2,0;-7.7942,-3.5,0;-5.1962,-3,0;-4.3301,-2.5,0;-3.4641,-2,0;-.866,-1.5,0;-6.9282,-3,0;-6.0622,-4.5,0;-1.7321,-3,0;0,-1,0;-2.5981,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.067,-2.116,0;-.799,-2.616,0;-.116,-2.799,0;-1.799,-.884,0;-.933,-.384,0;-1.616,-.201,0;-6.4282,-2,0;-7.4282,-2,0;-6.9282,-1.5,0;-8.0442,-3.067,0;-7.5442,-3.933,0;-8.2272,-3.75,0;-4.9462,-3.433,0;-5.4462,-2.567,0;-4.0801,-2.933,0;-4.5801,-2.067,0;-3.2141,-2.433,0;-3.7141,-1.567,0;

Duplicates DB13849

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13849.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13849.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13849.sdf

Formula	C₁₆H₂₂ClNO₄
MW	327.81
InChIKey	CXQGFLBVUNUQIA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	2.909
PSA	55.84
MR	85.626
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.46319
PM7_Total_Energy_ev	-3896.99903
PM7_Electronic_Energy_ev	-30351.78012
PM7_Dipole_Debye	6.47844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	312.63
PM7_COSMO_Volue_cubic_ang	405.68
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.77
PM7_Global_Hardness_ev	4.385
PM7_Global_Softness_ev	0.22805017103762829
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-1.09625
PM7_Electrophilicity_ev	2.5770257696693273
OPENEYE_Name	[4-(dimethylamino)-4-oxo-butyl] 2-(4-chlorophenoxy)-2-methyl-propanoate
SMILES	c1cc(ccc1OC(C(=O)OCCCC(=O)N(C)C)(C)C)Cl
Canonical_SMILES	CN(C(=O)CCCOC(=O)C(Oc1ccc(cc1)Cl)(C)C)C
InChI	1/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3
InChI_3D	1S/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3
AuxInfo	1/0/N:9,10,11,12,14,13,3,4,1,2,15,6,5,7,8,16,22,17,18,19,21,20/E:(1,2)(3,4)(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s7;s13;s14;s8s9s10;s7s11s12;d7;d8;s5s16;s8s15;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-6.0622,-3.5,0;-1.7321,-2,0;-.366,-2.366,0;-1.366,-.634,0;-6.9282,-2,0;-7.7942,-3.5,0;-5.1962,-3,0;-4.3301,-2.5,0;-3.4641,-2,0;-.866,-1.5,0;-6.9282,-3,0;-6.0622,-4.5,0;-1.7321,-3,0;0,-1,0;-2.5981,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.067,-2.116,0;-.799,-2.616,0;-.116,-2.799,0;-1.799,-.884,0;-.933,-.384,0;-1.616,-.201,0;-6.4282,-2,0;-7.4282,-2,0;-6.9282,-1.5,0;-8.0442,-3.067,0;-7.5442,-3.933,0;-8.2272,-3.75,0;-4.9462,-3.433,0;-5.4462,-2.567,0;-4.0801,-2.933,0;-4.5801,-2.067,0;-3.2141,-2.433,0;-3.7141,-1.567,0;
Duplicates	DB13849
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13849.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13849.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13849.sdf