CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197992 (2540895)

Formula C₁₆H₂₁NO₅

MW 307.35

InChIKey XUNUNSWVWIEXKP-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.1662

PSA 73.86

MR 80.4352

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.60902

PM7_Total_Energy_ev -3911.60107

PM7_Electronic_Energy_ev -29634.32609

PM7_Dipole_Debye 6.3731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 312.98

PM7_COSMO_Volue_cubic_ang 374.36

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.7079823706796566

OPENEYE_Name ethyl (2~{S})-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methyl-butanoate

SMILES c1cc(c2c(c1)OCCO2)C(=O)NC(C(=O)OCC)C(C)C

Canonical_SMILES CCOC(=O)[C@H](C(C)C)NC(=O)c1cccc2c1OCCO2

InChI 1/C16H21NO5/c1-4-20-16(19)13(10(2)3)17-15(18)11-6-5-7-12-14(11)22-9-8-21-12/h5-7,10,13H,4,8-9H2,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H21NO5/c1-4-20-16(19)13(10(2)3)17-15(18)11-6-5-7-12-14(11)22-9-8-21-12/h5-7,10,13H,4,8-9H2,1-3H3,(H,17,18)/t13-/m0/s1

AuxInfo 1/1/N:11,12,13,14,1,2,3,9,10,16,4,5,15,6,7,8,17,18,19,22,20,21/E:(2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;s9;;;;s11;s8;s12s13s15;s7s15;d7;d8;s5s9;s6s10;s8s14;s1;s2;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;.8676,-2.5035,0;.7331,-4.0035,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.7672,-4.8687,0;2.7328,-5.0041,0;3.7331,-4.0044,0;-.7672,-4.869,0;1.7331,-4.0038,0;2.7331,-4.0041,0;1.7334,-3.0038,0;.0014,-3.0032,0;.2334,-3.1373,0;2.6012,.5067,0;2.6038,-1.5046,0;.2328,-4.8693,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-1.767,-4.3687,0;-1.7673,-5.3687,0;-2.2672,-4.8685,0;2.2328,-5.0039,0;3.2328,-5.0043,0;2.7326,-5.5041,0;3.733,-4.5044,0;3.7333,-3.5044,0;4.2331,-4.0046,0;-.767,-4.369,0;-.7673,-5.369,0;1.733,-4.5038,0;2.7333,-3.5041,0;2.1665,-2.7539,0;

Duplicates CHEMBL5197992

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197992.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197992.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197992.sdf

Formula	C₁₆H₂₁NO₅
MW	307.35
InChIKey	XUNUNSWVWIEXKP-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.1662
PSA	73.86
MR	80.4352
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.60902
PM7_Total_Energy_ev	-3911.60107
PM7_Electronic_Energy_ev	-29634.32609
PM7_Dipole_Debye	6.3731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	312.98
PM7_COSMO_Volue_cubic_ang	374.36
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.7079823706796566
OPENEYE_Name	ethyl (2~{S})-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methyl-butanoate
SMILES	c1cc(c2c(c1)OCCO2)C(=O)NC(C(=O)OCC)C(C)C
Canonical_SMILES	CCOC(=O)[C@H](C(C)C)NC(=O)c1cccc2c1OCCO2
InChI	1/C16H21NO5/c1-4-20-16(19)13(10(2)3)17-15(18)11-6-5-7-12-14(11)22-9-8-21-12/h5-7,10,13H,4,8-9H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H21NO5/c1-4-20-16(19)13(10(2)3)17-15(18)11-6-5-7-12-14(11)22-9-8-21-12/h5-7,10,13H,4,8-9H2,1-3H3,(H,17,18)/t13-/m0/s1
AuxInfo	1/1/N:11,12,13,14,1,2,3,9,10,16,4,5,15,6,7,8,17,18,19,22,20,21/E:(2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;s9;;;;s11;s8;s12s13s15;s7s15;d7;d8;s5s9;s6s10;s8s14;s1;s2;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;.8676,-2.5035,0;.7331,-4.0035,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.7672,-4.8687,0;2.7328,-5.0041,0;3.7331,-4.0044,0;-.7672,-4.869,0;1.7331,-4.0038,0;2.7331,-4.0041,0;1.7334,-3.0038,0;.0014,-3.0032,0;.2334,-3.1373,0;2.6012,.5067,0;2.6038,-1.5046,0;.2328,-4.8693,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-1.767,-4.3687,0;-1.7673,-5.3687,0;-2.2672,-4.8685,0;2.2328,-5.0039,0;3.2328,-5.0043,0;2.7326,-5.5041,0;3.733,-4.5044,0;3.7333,-3.5044,0;4.2331,-4.0046,0;-.767,-4.369,0;-.7673,-5.369,0;1.733,-4.5038,0;2.7333,-3.5041,0;2.1665,-2.7539,0;
Duplicates	CHEMBL5197992
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197992.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197992.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197992.sdf