CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7491 (3341)

Formula C₁₂H₁₆Cl₂N₂O

MW 275.18

InChIKey CCGPUGMWYLICGL-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 4

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 3.88

logP 4.3302

PSA 32.34

MR 73.2877

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.61896

PM7_Total_Energy_ev -2892.06399

PM7_Electronic_Energy_ev -18177.64919

PM7_Dipole_Debye 6.14363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 300.12

PM7_COSMO_Volue_cubic_ang 319.44

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.7167801784875527

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

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

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

InChI 1/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)/f/h15H

InChI_3D 1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)

AuxInfo 1/1/N:8,9,10,11,1,2,12,3,4,5,6,7,16,17,13,14,15/F:m/rA:33nCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8;s10;s11;s4s7;s7s9s12;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;6.0636,.49,0;2.5952,-2.505,0;5.1969,-.0088,0;4.3301,-.5075,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5966,-1.505,0;.8646,-1.5025,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.313,.0566,0;5.8143,.9233,0;6.497,.7393,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;4.9475,.4246,0;5.4463,-.4422,0;4.0808,-.0741,0;4.5795,-.9409,0;3.214,-.5729,0;3.7128,-1.4396,0;2.1662,.2456,0;

Duplicates ChEBI7491

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7491.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7491.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7491.sdf

Formula	C₁₂H₁₆Cl₂N₂O
MW	275.18
InChIKey	CCGPUGMWYLICGL-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	4
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	3.88
logP	4.3302
PSA	32.34
MR	73.2877
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.61896
PM7_Total_Energy_ev	-2892.06399
PM7_Electronic_Energy_ev	-18177.64919
PM7_Dipole_Debye	6.14363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	300.12
PM7_COSMO_Volue_cubic_ang	319.44
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.7167801784875527
OPENEYE_Name	1-butyl-3-(3,4-dichlorophenyl)-1-methyl-urea
SMILES	c1cc(c(cc1NC(=O)N(C)CCCC)Cl)Cl
Canonical_SMILES	CCCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C
InChI	1/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)/f/h15H
InChI_3D	1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
AuxInfo	1/1/N:8,9,10,11,1,2,12,3,4,5,6,7,16,17,13,14,15/F:m/rA:33nCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8;s10;s11;s4s7;s7s9s12;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;6.0636,.49,0;2.5952,-2.505,0;5.1969,-.0088,0;4.3301,-.5075,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5966,-1.505,0;.8646,-1.5025,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.313,.0566,0;5.8143,.9233,0;6.497,.7393,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;4.9475,.4246,0;5.4463,-.4422,0;4.0808,-.0741,0;4.5795,-.9409,0;3.214,-.5729,0;3.7128,-1.4396,0;2.1662,.2456,0;
Duplicates	ChEBI7491
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7491.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7491.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7491.sdf