CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195035 (108233)

Formula C₉H₁₀Cl₂N₂O

MW 233.1

InChIKey ZVPQMESWKIQHGS-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.1599

PSA 32.34

MR 58.8667

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.27539

PM7_Total_Energy_ev -2442.0812

PM7_Electronic_Energy_ev -13680.7291

PM7_Dipole_Debye 3.25977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 238.63

PM7_COSMO_Volue_cubic_ang 253.48

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 2.789479056515098

OPENEYE_Name 3-(2,3-dichlorophenyl)-1,1-dimethyl-urea

SMILES c1cc(c(c(c1)Cl)Cl)NC(=O)N(C)C

Canonical_SMILES CN(C(=O)Nc1cccc(c1Cl)Cl)C

InChI 1/C9H10Cl2N2O/c1-13(2)9(14)12-7-5-3-4-6(10)8(7)11/h3-5H,1-2H3,(H,12,14)/f/h12H

InChI_3D 1S/C9H10Cl2N2O/c1-13(2)9(14)12-7-5-3-4-6(10)8(7)11/h3-5H,1-2H3,(H,12,14)

AuxInfo 1/1/N:8,9,1,3,2,5,4,6,7,13,14,10,11,12/E:(1,2)/F:m/E:m/rA:24nCCCCCCCCCNNOClClHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4s7;s7s8s9;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5995,1.4976,0;-4.3316,1.4925,0;-3.47,2.995,0;-1.735,2.0001,0;-3.467,1.995,0;-2.5966,.4976,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.0803,1.0602,0;-4.7639,1.2412,0;-4.5829,1.9248,0;-3.97,2.9936,0;-2.97,2.9965,0;-3.4715,3.495,0;-1.7365,2.5001,0;

Duplicates ChEBI195035

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195035.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195035.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195035.sdf

Formula	C₉H₁₀Cl₂N₂O
MW	233.1
InChIKey	ZVPQMESWKIQHGS-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.1599
PSA	32.34
MR	58.8667
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.27539
PM7_Total_Energy_ev	-2442.0812
PM7_Electronic_Energy_ev	-13680.7291
PM7_Dipole_Debye	3.25977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	238.63
PM7_COSMO_Volue_cubic_ang	253.48
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	2.789479056515098
OPENEYE_Name	3-(2,3-dichlorophenyl)-1,1-dimethyl-urea
SMILES	c1cc(c(c(c1)Cl)Cl)NC(=O)N(C)C
Canonical_SMILES	CN(C(=O)Nc1cccc(c1Cl)Cl)C
InChI	1/C9H10Cl2N2O/c1-13(2)9(14)12-7-5-3-4-6(10)8(7)11/h3-5H,1-2H3,(H,12,14)/f/h12H
InChI_3D	1S/C9H10Cl2N2O/c1-13(2)9(14)12-7-5-3-4-6(10)8(7)11/h3-5H,1-2H3,(H,12,14)
AuxInfo	1/1/N:8,9,1,3,2,5,4,6,7,13,14,10,11,12/E:(1,2)/F:m/E:m/rA:24nCCCCCCCCCNNOClClHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4s7;s7s8s9;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5995,1.4976,0;-4.3316,1.4925,0;-3.47,2.995,0;-1.735,2.0001,0;-3.467,1.995,0;-2.5966,.4976,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.0803,1.0602,0;-4.7639,1.2412,0;-4.5829,1.9248,0;-3.97,2.9936,0;-2.97,2.9965,0;-3.4715,3.495,0;-1.7365,2.5001,0;
Duplicates	ChEBI195035
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195035.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195035.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195035.sdf