CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28909_t1 (8486)

Formula C₁₃H₁₂Cl₂N₃O₃

MW 329.16

InChIKey RWJQYSGDSYIGMC-CJALDXTANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.0084

PSA 76.26

MR 81.1457

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.59445

PM7_Total_Energy_ev -3739.92907

PM7_Electronic_Energy_ev -24814.97148

PM7_Dipole_Debye 8.87144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.139

PM7_LUMO_Energy_ev 2.196

PM7_COSMO_Area_square_ang 321.69

PM7_COSMO_Volue_cubic_ang 348.51

PM7_Electron_Affinity_ev -2.196

PM7_Ionization_Energy_ev 4.139

PM7_Energy_Gap_ev 6.335

PM7_Global_Hardness_ev 3.1675

PM7_Global_Softness_ev 0.31570639305445936

PM7_Chemical_Potential_ev -0.9715

PM7_Electronigativity_ev 0.9715

PM7_Back_Donation_Energy_ev -0.791875

PM7_Electrophilicity_ev 0.14898378058405684

OPENEYE_Name 3-(3,5-dichlorophenyl)-1-(isopropylcarbamoyl)-2-oxo-imidazol-4-olate

SMILES c1c(cc(cc1Cl)Cl)n2c(cn(c2=O)C(=O)NC(C)C)[O-]

Canonical_SMILES CC(NC(=O)n1cc(n(c1=O)c1cc(Cl)cc(c1)Cl)O)C

InChI 1/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-7,19H,1-2H3,(H,16,20)/p-1/fC13H12Cl2N3O3/h19h,16H/q-1

InChI_3D 1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-7,19H,1-2H3,(H,16,20)

AuxInfo 1/1/N:11,12,3,1,2,10,13,5,6,4,7,9,8,20,21,16,15,14,17,19,18/E:(1,2)(4,5)(8,9)(14,15)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNO-OOClClHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;d7;;;s11s12;s4s7s8;s8s9s10;s9s13;s7;d8;d9;s5;s6;s1;s2;s3;s10;s11;s11;s11;s12;s12;s12;s13;s16;/rC:1.1818,-1.7234,0;2.5882,-.7072,0;2.7651,-2.4332,0;1.5883,-.8097,0;1.7651,-2.5356,0;3.1817,-1.5184,0;;1.3131,.9519,0;.4992,2.5426,0;-.3065,.9519,0;.3629,4.0424,0;2.3629,4.0454,0;1.3629,4.0439,0;1.0014,0,0;.5007,1.5426,0;1.3644,3.0439,0;-.5889,-.8082,0;2.2646,1.2597,0;-.3676,3.0413,0;1.3547,-3.4475,0;4.1765,-1.4165,0;.6844,-1.7744,0;2.7914,-.2504,0;3.0567,-2.8393,0;-.7821,1.1062,0;.3621,4.5424,0;.3637,3.5424,0;-.1371,4.0416,0;2.3637,3.5455,0;2.3621,4.5454,0;2.8629,4.0462,0;1.3621,4.5439,0;1.7978,2.7946,0;

Duplicates ChEBI28909_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28909_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28909_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28909_t1.sdf

Formula	C₁₃H₁₂Cl₂N₃O₃
MW	329.16
InChIKey	RWJQYSGDSYIGMC-CJALDXTANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.0084
PSA	76.26
MR	81.1457
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.59445
PM7_Total_Energy_ev	-3739.92907
PM7_Electronic_Energy_ev	-24814.97148
PM7_Dipole_Debye	8.87144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.139
PM7_LUMO_Energy_ev	2.196
PM7_COSMO_Area_square_ang	321.69
PM7_COSMO_Volue_cubic_ang	348.51
PM7_Electron_Affinity_ev	-2.196
PM7_Ionization_Energy_ev	4.139
PM7_Energy_Gap_ev	6.335
PM7_Global_Hardness_ev	3.1675
PM7_Global_Softness_ev	0.31570639305445936
PM7_Chemical_Potential_ev	-0.9715
PM7_Electronigativity_ev	0.9715
PM7_Back_Donation_Energy_ev	-0.791875
PM7_Electrophilicity_ev	0.14898378058405684
OPENEYE_Name	3-(3,5-dichlorophenyl)-1-(isopropylcarbamoyl)-2-oxo-imidazol-4-olate
SMILES	c1c(cc(cc1Cl)Cl)n2c(cn(c2=O)C(=O)NC(C)C)[O-]
Canonical_SMILES	CC(NC(=O)n1cc(n(c1=O)c1cc(Cl)cc(c1)Cl)O)C
InChI	1/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-7,19H,1-2H3,(H,16,20)/p-1/fC13H12Cl2N3O3/h19h,16H/q-1
InChI_3D	1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-7,19H,1-2H3,(H,16,20)
AuxInfo	1/1/N:11,12,3,1,2,10,13,5,6,4,7,9,8,20,21,16,15,14,17,19,18/E:(1,2)(4,5)(8,9)(14,15)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNO-OOClClHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;d7;;;s11s12;s4s7s8;s8s9s10;s9s13;s7;d8;d9;s5;s6;s1;s2;s3;s10;s11;s11;s11;s12;s12;s12;s13;s16;/rC:1.1818,-1.7234,0;2.5882,-.7072,0;2.7651,-2.4332,0;1.5883,-.8097,0;1.7651,-2.5356,0;3.1817,-1.5184,0;;1.3131,.9519,0;.4992,2.5426,0;-.3065,.9519,0;.3629,4.0424,0;2.3629,4.0454,0;1.3629,4.0439,0;1.0014,0,0;.5007,1.5426,0;1.3644,3.0439,0;-.5889,-.8082,0;2.2646,1.2597,0;-.3676,3.0413,0;1.3547,-3.4475,0;4.1765,-1.4165,0;.6844,-1.7744,0;2.7914,-.2504,0;3.0567,-2.8393,0;-.7821,1.1062,0;.3621,4.5424,0;.3637,3.5424,0;-.1371,4.0416,0;2.3637,3.5455,0;2.3621,4.5454,0;2.8629,4.0462,0;1.3621,4.5439,0;1.7978,2.7946,0;
Duplicates	ChEBI28909_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28909_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28909_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28909_t1.sdf