CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111424_s0_t1 (12441)

Formula C₁₅H₁₅Cl₂NO₃

MW 328.19

InChIKey AGYJBOANKXOXAK-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.0143

PSA 61.86

MR 82.1185

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.96763

PM7_Total_Energy_ev -3647.81197

PM7_Electronic_Energy_ev -25621.53068

PM7_Dipole_Debye 2.1839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 309.91

PM7_COSMO_Volue_cubic_ang 355.78

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.8200271041789287

OPENEYE_Name (1~{S},6~{R})-~{N}-(2,6-dichlorophenyl)-2-hydroxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxamide

SMILES c1cc(c(c(c1)Cl)NC(=O)C2=C(C3C(O3)C(C2)(C)C)O)Cl

Canonical_SMILES O=C(C1=C(O)[C@@H]2[C@@H](C(C1)(C)C)O2)Nc1c(Cl)cccc1Cl

InChI 1/C15H15Cl2NO3/c1-15(2)6-7(11(19)12-13(15)21-12)14(20)18-10-8(16)4-3-5-9(10)17/h3-5,12-13,19H,6H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C15H15Cl2NO3/c1-15(2)6-7(11(19)12-13(15)21-12)14(20)18-10-8(16)4-3-5-9(10)17/h3-5,12-13,19H,6H2,1-2H3,(H,18,20)/t12-,13+/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,9,10,5,6,4,7,11,12,8,13,20,21,16,17,18,19/E:(1,2)(4,5)(8,9)(16,17)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;d7s8s9;s7;s11;s9s12;s13;s13;s4s8;s7;d8;s11s12;s5;s6;s1;s2;s3;s9;s9;s11;s12;s14;s14;s14;s15;s15;s15;s16;s17;/rC:-3.4597,-4.0205,0;-2.59,-4.5142,0;-3.4641,-3.0153,0;-1.7291,-3.0077,0;-1.7247,-4.0129,0;-2.5989,-2.5038,0;.8675,-1.5027,0;-.8653,-1.5065,0;;0,-1.0052,0;1.735,-1.0009,0;1.735,0,0;.8675,.5077,0;-.26,1.8461,0;1.5118,1.2725,0;-.8638,-2.5065,0;.8694,-2.5027,0;-1.732,-1.0077,0;2.6018,-.5004,0;-.8572,-4.5103,0;-2.6033,-1.5038,0;-3.8912,-4.2731,0;-2.5878,-5.0142,0;-3.899,-2.7685,0;-.4922,-.0878,0;-.1729,.4692,0;1.9852,-1.4338,0;1.3013,-.2487,0;-.6424,1.5239,0;.1224,2.1682,0;-.5822,2.2285,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;-.4305,-2.7558,0;1.3028,-2.7519,0;

Duplicates CHEMBL111424_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111424_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111424_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111424_s0_t1.sdf

Formula	C₁₅H₁₅Cl₂NO₃
MW	328.19
InChIKey	AGYJBOANKXOXAK-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.0143
PSA	61.86
MR	82.1185
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.96763
PM7_Total_Energy_ev	-3647.81197
PM7_Electronic_Energy_ev	-25621.53068
PM7_Dipole_Debye	2.1839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	309.91
PM7_COSMO_Volue_cubic_ang	355.78
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.8200271041789287
OPENEYE_Name	(1~{S},6~{R})-~{N}-(2,6-dichlorophenyl)-2-hydroxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxamide
SMILES	c1cc(c(c(c1)Cl)NC(=O)C2=C(C3C(O3)C(C2)(C)C)O)Cl
Canonical_SMILES	O=C(C1=C(O)[C@@H]2[C@@H](C(C1)(C)C)O2)Nc1c(Cl)cccc1Cl
InChI	1/C15H15Cl2NO3/c1-15(2)6-7(11(19)12-13(15)21-12)14(20)18-10-8(16)4-3-5-9(10)17/h3-5,12-13,19H,6H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C15H15Cl2NO3/c1-15(2)6-7(11(19)12-13(15)21-12)14(20)18-10-8(16)4-3-5-9(10)17/h3-5,12-13,19H,6H2,1-2H3,(H,18,20)/t12-,13+/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,9,10,5,6,4,7,11,12,8,13,20,21,16,17,18,19/E:(1,2)(4,5)(8,9)(16,17)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;d7s8s9;s7;s11;s9s12;s13;s13;s4s8;s7;d8;s11s12;s5;s6;s1;s2;s3;s9;s9;s11;s12;s14;s14;s14;s15;s15;s15;s16;s17;/rC:-3.4597,-4.0205,0;-2.59,-4.5142,0;-3.4641,-3.0153,0;-1.7291,-3.0077,0;-1.7247,-4.0129,0;-2.5989,-2.5038,0;.8675,-1.5027,0;-.8653,-1.5065,0;;0,-1.0052,0;1.735,-1.0009,0;1.735,0,0;.8675,.5077,0;-.26,1.8461,0;1.5118,1.2725,0;-.8638,-2.5065,0;.8694,-2.5027,0;-1.732,-1.0077,0;2.6018,-.5004,0;-.8572,-4.5103,0;-2.6033,-1.5038,0;-3.8912,-4.2731,0;-2.5878,-5.0142,0;-3.899,-2.7685,0;-.4922,-.0878,0;-.1729,.4692,0;1.9852,-1.4338,0;1.3013,-.2487,0;-.6424,1.5239,0;.1224,2.1682,0;-.5822,2.2285,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;-.4305,-2.7558,0;1.3028,-2.7519,0;
Duplicates	CHEMBL111424_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111424_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111424_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111424_s0_t1.sdf