CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189845 (2531979)

Formula C₁₃H₁₆ClNO₅

MW 301.73

InChIKey MYKORCFDSFAMND-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 0.2882

PSA 99.02

MR 70.9396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.08216

PM7_Total_Energy_ev -3742.50499

PM7_Electronic_Energy_ev -25105.56709

PM7_Dipole_Debye 6.784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 300.02

PM7_COSMO_Volue_cubic_ang 330.4

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 8.875

PM7_Global_Hardness_ev 4.4375

PM7_Global_Softness_ev 0.22535211267605634

PM7_Chemical_Potential_ev -5.4725

PM7_Electronigativity_ev 5.4725

PM7_Back_Donation_Energy_ev -1.109375

PM7_Electrophilicity_ev 3.374451408450704

OPENEYE_Name 4-chloro-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]benzamide

SMILES c1cc(ccc1C(=O)NC2C(C(C(C(O2)C)O)O)O)Cl

Canonical_SMILES O[C@@H]1[C@H](O[C@H]([C@H]([C@H]1O)O)C)NC(=O)c1ccc(cc1)Cl

InChI 1/C13H16ClNO5/c1-6-9(16)10(17)11(18)13(20-6)15-12(19)7-2-4-8(14)5-3-7/h2-6,9-11,13,16-18H,1H3,(H,15,19)/f/h15H

InChI_3D 1S/C13H16ClNO5/c1-6-9(16)10(17)11(18)13(20-6)15-12(19)7-2-4-8(14)5-3-7/h2-6,9-11,13,16-18H,1H3,(H,15,19)/t6-,9+,10+,11-,13-/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,11,5,6,9,8,10,7,12,20,14,18,17,19,15,16/E:(2,3)(4,5)/F:m/E:m/rA:36cCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s11;s7s12;d7;s11s12;s8;s9;s10;s6;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s17;s18;s19;/rC:.2771,4.9147,0;1.9052,4.3149,0;.6247,5.8579,0;2.2527,5.2581,0;.9192,4.1479,0;1.6142,6.0344,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.2132,2.441,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.9599,6.9727,0;-.2155,4.8291,0;2.2245,3.9301,0;.3036,6.2412,0;2.7457,5.3415,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates CHEMBL5189845

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189845.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189845.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189845.sdf

Formula	C₁₃H₁₆ClNO₅
MW	301.73
InChIKey	MYKORCFDSFAMND-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	0.2882
PSA	99.02
MR	70.9396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.08216
PM7_Total_Energy_ev	-3742.50499
PM7_Electronic_Energy_ev	-25105.56709
PM7_Dipole_Debye	6.784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	300.02
PM7_COSMO_Volue_cubic_ang	330.4
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	8.875
PM7_Global_Hardness_ev	4.4375
PM7_Global_Softness_ev	0.22535211267605634
PM7_Chemical_Potential_ev	-5.4725
PM7_Electronigativity_ev	5.4725
PM7_Back_Donation_Energy_ev	-1.109375
PM7_Electrophilicity_ev	3.374451408450704
OPENEYE_Name	4-chloro-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]benzamide
SMILES	c1cc(ccc1C(=O)NC2C(C(C(C(O2)C)O)O)O)Cl
Canonical_SMILES	O[C@@H]1[C@H](O[C@H]([C@H]([C@H]1O)O)C)NC(=O)c1ccc(cc1)Cl
InChI	1/C13H16ClNO5/c1-6-9(16)10(17)11(18)13(20-6)15-12(19)7-2-4-8(14)5-3-7/h2-6,9-11,13,16-18H,1H3,(H,15,19)/f/h15H
InChI_3D	1S/C13H16ClNO5/c1-6-9(16)10(17)11(18)13(20-6)15-12(19)7-2-4-8(14)5-3-7/h2-6,9-11,13,16-18H,1H3,(H,15,19)/t6-,9+,10+,11-,13-/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,11,5,6,9,8,10,7,12,20,14,18,17,19,15,16/E:(2,3)(4,5)/F:m/E:m/rA:36cCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s11;s7s12;d7;s11s12;s8;s9;s10;s6;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s17;s18;s19;/rC:.2771,4.9147,0;1.9052,4.3149,0;.6247,5.8579,0;2.2527,5.2581,0;.9192,4.1479,0;1.6142,6.0344,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.2132,2.441,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.9599,6.9727,0;-.2155,4.8291,0;2.2245,3.9301,0;.3036,6.2412,0;2.7457,5.3415,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	CHEMBL5189845
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189845.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189845.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189845.sdf