CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194251 (107521)

Formula C₁₅H₁₄Cl₂N₂O

MW 309.19

InChIKey CKQWOBMVIXJPHC-VEWCPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.8215

PSA 41.13

MR 83.2594

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.80822

PM7_Total_Energy_ev -3233.25588

PM7_Electronic_Energy_ev -21194.41528

PM7_Dipole_Debye 4.21105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.394

PM7_COSMO_Area_square_ang 321.23

PM7_COSMO_Volue_cubic_ang 350.34

PM7_Electron_Affinity_ev 0.394

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 2.5754380633233187

OPENEYE_Name 1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea

SMILES c1cc(ccc1CCNC(=O)Nc2ccc(cc2)Cl)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)Cl)NCCc1ccc(cc1)Cl

InChI 1/C15H14Cl2N2O/c16-12-3-1-11(2-4-12)9-10-18-15(20)19-14-7-5-13(17)6-8-14/h1-8H,9-10H2,(H2,18,19,20)/f/h18-19H

InChI_3D 1S/C15H14Cl2N2O/c16-12-3-1-11(2-4-12)9-10-18-15(20)19-14-7-5-13(17)6-8-14/h1-8H,9-10H2,(H2,18,19,20)

AuxInfo 1/1/N:1,2,5,6,7,8,3,4,14,15,9,11,12,10,13,19,20,17,16,18/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s14;s10s13;s13s15;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;2.5966,-4.4975,0;1.7291,-6,0;-.8675,1.5027,0;.8675,1.5027,0;3.4672,-5.0001,0;2.5997,-6.5026,0;;1.7321,-5,0;0,2.0104,0;3.4731,-6.0052,0;.866,-3.5,0;0,-1,0;0,-2,0;.866,-4.5,0;0,-3,0;1.7321,-3,0;0,3.0104,0;4.3391,-6.5052,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,-3.9975,0;1.2958,-6.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8995,-4.7488,0;2.5982,-7.0026,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-4.75,0;-.433,-3.25,0;

Duplicates ChEBI194251

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194251.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194251.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194251.sdf

Formula	C₁₅H₁₄Cl₂N₂O
MW	309.19
InChIKey	CKQWOBMVIXJPHC-VEWCPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.8215
PSA	41.13
MR	83.2594
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.80822
PM7_Total_Energy_ev	-3233.25588
PM7_Electronic_Energy_ev	-21194.41528
PM7_Dipole_Debye	4.21105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.394
PM7_COSMO_Area_square_ang	321.23
PM7_COSMO_Volue_cubic_ang	350.34
PM7_Electron_Affinity_ev	0.394
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	2.5754380633233187
OPENEYE_Name	1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
SMILES	c1cc(ccc1CCNC(=O)Nc2ccc(cc2)Cl)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)Cl)NCCc1ccc(cc1)Cl
InChI	1/C15H14Cl2N2O/c16-12-3-1-11(2-4-12)9-10-18-15(20)19-14-7-5-13(17)6-8-14/h1-8H,9-10H2,(H2,18,19,20)/f/h18-19H
InChI_3D	1S/C15H14Cl2N2O/c16-12-3-1-11(2-4-12)9-10-18-15(20)19-14-7-5-13(17)6-8-14/h1-8H,9-10H2,(H2,18,19,20)
AuxInfo	1/1/N:1,2,5,6,7,8,3,4,14,15,9,11,12,10,13,19,20,17,16,18/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s14;s10s13;s13s15;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;2.5966,-4.4975,0;1.7291,-6,0;-.8675,1.5027,0;.8675,1.5027,0;3.4672,-5.0001,0;2.5997,-6.5026,0;;1.7321,-5,0;0,2.0104,0;3.4731,-6.0052,0;.866,-3.5,0;0,-1,0;0,-2,0;.866,-4.5,0;0,-3,0;1.7321,-3,0;0,3.0104,0;4.3391,-6.5052,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,-3.9975,0;1.2958,-6.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8995,-4.7488,0;2.5982,-7.0026,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-4.75,0;-.433,-3.25,0;
Duplicates	ChEBI194251
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194251.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194251.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194251.sdf