CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6482 (2852)

Formula C₉H₁₀Cl₂N₂O₂

MW 249.1

InChIKey XKJMBINCVNINCA-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.0915

PSA 41.57

MR 59.9517

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.22987

PM7_Total_Energy_ev -2735.90395

PM7_Electronic_Energy_ev -15362.21483

PM7_Dipole_Debye 6.00721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 253.12

PM7_COSMO_Volue_cubic_ang 265.62

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.8345

PM7_Electronigativity_ev 4.8345

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.737134354139829

OPENEYE_Name 3-(3,4-dichlorophenyl)-1-methoxy-1-methyl-urea

SMILES c1cc(c(cc1NC(=O)N(C)OC)Cl)Cl

Canonical_SMILES CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C

InChI 1/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)/f/h12H

InChI_3D 1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,14,15,10,11,12,13/F:m/rA:25nCCCCCCCCCNNOOClClHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s7;s7s8;d7;s9s11;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;2.5952,-2.505,0;4.3287,-1.5075,0;1.7328,-.0038,0;2.5966,-1.505,0;.8646,-1.5025,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7581,0;2.1662,.2456,0;

Duplicates ChEBI6482

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6482.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6482.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6482.sdf

Formula	C₉H₁₀Cl₂N₂O₂
MW	249.1
InChIKey	XKJMBINCVNINCA-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.0915
PSA	41.57
MR	59.9517
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.22987
PM7_Total_Energy_ev	-2735.90395
PM7_Electronic_Energy_ev	-15362.21483
PM7_Dipole_Debye	6.00721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	253.12
PM7_COSMO_Volue_cubic_ang	265.62
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.8345
PM7_Electronigativity_ev	4.8345
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.737134354139829
OPENEYE_Name	3-(3,4-dichlorophenyl)-1-methoxy-1-methyl-urea
SMILES	c1cc(c(cc1NC(=O)N(C)OC)Cl)Cl
Canonical_SMILES	CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C
InChI	1/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)/f/h12H
InChI_3D	1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,14,15,10,11,12,13/F:m/rA:25nCCCCCCCCCNNOOClClHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s7;s7s8;d7;s9s11;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;2.5952,-2.505,0;4.3287,-1.5075,0;1.7328,-.0038,0;2.5966,-1.505,0;.8646,-1.5025,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7581,0;2.1662,.2456,0;
Duplicates	ChEBI6482
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6482.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6482.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6482.sdf