CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111424_s0_t0 (12440)

Formula C₁₅H₁₅Cl₂NO₃

MW 328.19

InChIKey RNPZBNBGFWAMBA-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 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.3875

PSA 58.7

MR 81.2207

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.75706

PM7_Total_Energy_ev -3648.30711

PM7_Electronic_Energy_ev -25738.22224

PM7_Dipole_Debye 1.82349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 307.75

PM7_COSMO_Volue_cubic_ang 361.27

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 2.9694467686093478

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

SMILES c1cc(c(c(c1)Cl)NC(=O)C2C(=O)C3C(O3)C(C2)(C)C)Cl

Canonical_SMILES O=C([C@H]1CC(C)(C)[C@@H]2[C@@H](C1=O)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/h3-5,7,12-13H,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/h3-5,7,12-13H,6H2,1-2H3,(H,18,20)/t7-,12+,13-/m0/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;;;;s7s8s9;s7;s11;s9s12;s13;s13;s4s8;d7;d8;s11s12;s5;s6;s1;s2;s3;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;/rC:-5.3273,-.9595,0;-4.9789,-1.8969,0;-4.6842,-.1869,0;-3.3507,-1.297,0;-3.9938,-2.0695,0;-3.6926,-.3517,0;.8675,-1.5027,0;-1.7237,-.703,0;;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;-2.3658,-1.4696,0;.8694,-2.5027,0;-2.0666,.2364,0;2.6018,-.5004,0;-3.6495,-3.0084,0;-3.0529,.4168,0;-5.8201,-.8753,0;-5.2987,-2.2811,0;-4.8584,.2817,0;-.4922,-.0878,0;-.1729,.4692,0;-.1701,-1.4754,0;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;-2.1943,-1.9393,0;

Duplicates CHEMBL111424_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111424_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111424_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111424_s0_t0.sdf

Formula	C₁₅H₁₅Cl₂NO₃
MW	328.19
InChIKey	RNPZBNBGFWAMBA-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	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.3875
PSA	58.7
MR	81.2207
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.75706
PM7_Total_Energy_ev	-3648.30711
PM7_Electronic_Energy_ev	-25738.22224
PM7_Dipole_Debye	1.82349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	307.75
PM7_COSMO_Volue_cubic_ang	361.27
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	2.9694467686093478
OPENEYE_Name	(1~{S},3~{S},6~{R})-~{N}-(2,6-dichlorophenyl)-5,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptane-3-carboxamide
SMILES	c1cc(c(c(c1)Cl)NC(=O)C2C(=O)C3C(O3)C(C2)(C)C)Cl
Canonical_SMILES	O=C([C@H]1CC(C)(C)[C@@H]2[C@@H](C1=O)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/h3-5,7,12-13H,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/h3-5,7,12-13H,6H2,1-2H3,(H,18,20)/t7-,12+,13-/m0/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;;;;s7s8s9;s7;s11;s9s12;s13;s13;s4s8;d7;d8;s11s12;s5;s6;s1;s2;s3;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;/rC:-5.3273,-.9595,0;-4.9789,-1.8969,0;-4.6842,-.1869,0;-3.3507,-1.297,0;-3.9938,-2.0695,0;-3.6926,-.3517,0;.8675,-1.5027,0;-1.7237,-.703,0;;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;-2.3658,-1.4696,0;.8694,-2.5027,0;-2.0666,.2364,0;2.6018,-.5004,0;-3.6495,-3.0084,0;-3.0529,.4168,0;-5.8201,-.8753,0;-5.2987,-2.2811,0;-4.8584,.2817,0;-.4922,-.0878,0;-.1729,.4692,0;-.1701,-1.4754,0;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;-2.1943,-1.9393,0;
Duplicates	CHEMBL111424_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111424_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111424_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111424_s0_t0.sdf