CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28909_t0 (8485)

Formula C₁₃H₁₃Cl₂N₃O₃

MW 330.17

InChIKey ONUFESLQCSAYKA-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

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 2.93

logP 3.2738

PSA 69.72

MR 86.5157

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.06279

PM7_Total_Energy_ev -3751.46106

PM7_Electronic_Energy_ev -25249.12169

PM7_Dipole_Debye 2.33176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.013

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 322.42

PM7_COSMO_Volue_cubic_ang 349.87

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 10.013

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -5.529

PM7_Electronigativity_ev 5.529

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 3.40876906779661

OPENEYE_Name 3-(3,5-dichlorophenyl)-~{N}-isopropyl-2,4-dioxo-imidazolidine-1-carboxamide

SMILES c1c(cc(cc1Cl)Cl)N2C(=O)CN(C2=O)C(=O)NC(C)C

Canonical_SMILES CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)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/h3-5,7H,6H2,1-2H3,(H,16,20)/f/h16H

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/h3-5,7H,6H2,1-2H3,(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:34nCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s7;;;s11s12;s4s7s8;s8s9s10;s9s13;d7;d8;d9;s5;s6;s1;s2;s3;s10;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;-.7634,.7488,0;-.5571,1.3846,0;.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_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28909_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28909_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28909_t0.sdf

Formula	C₁₃H₁₃Cl₂N₃O₃
MW	330.17
InChIKey	ONUFESLQCSAYKA-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
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	2.93
logP	3.2738
PSA	69.72
MR	86.5157
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.06279
PM7_Total_Energy_ev	-3751.46106
PM7_Electronic_Energy_ev	-25249.12169
PM7_Dipole_Debye	2.33176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.013
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	322.42
PM7_COSMO_Volue_cubic_ang	349.87
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	10.013
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-5.529
PM7_Electronigativity_ev	5.529
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	3.40876906779661
OPENEYE_Name	3-(3,5-dichlorophenyl)-~{N}-isopropyl-2,4-dioxo-imidazolidine-1-carboxamide
SMILES	c1c(cc(cc1Cl)Cl)N2C(=O)CN(C2=O)C(=O)NC(C)C
Canonical_SMILES	CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)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/h3-5,7H,6H2,1-2H3,(H,16,20)/f/h16H
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/h3-5,7H,6H2,1-2H3,(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:34nCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s7;;;s11s12;s4s7s8;s8s9s10;s9s13;d7;d8;d9;s5;s6;s1;s2;s3;s10;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;-.7634,.7488,0;-.5571,1.3846,0;.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_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28909_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28909_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28909_t0.sdf