CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6907 (3127)

Formula C₁₀H₁₃ClN₂O₂

MW 228.68

InChIKey DSRNRYQBBJQVCW-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.5151

PSA 41.57

MR 60.3487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.90867

PM7_Total_Energy_ev -2633.42634

PM7_Electronic_Energy_ev -15340.09576

PM7_Dipole_Debye 4.27685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -0.308

PM7_COSMO_Area_square_ang 253.11

PM7_COSMO_Volue_cubic_ang 263.49

PM7_Electron_Affinity_ev 0.308

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.566

PM7_Electronigativity_ev 4.566

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.4481395021136683

OPENEYE_Name 3-(3-chloro-4-methoxy-phenyl)-1,1-dimethyl-urea

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

Canonical_SMILES COc1ccc(cc1Cl)NC(=O)N(C)C

InChI 1/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)/f/h12H

InChI_3D 1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)

AuxInfo 1/1/N:8,9,10,1,2,3,4,6,5,7,15,11,12,13,14/E:(1,2)/F:m/E:m/rA:28nCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s7;s7s8s9;d7;s5s10;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/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;3.4634,-1.0063,0;-2.3886,3.3732,0;1.7328,-.0038,0;2.5966,-1.505,0;.8646,-1.5025,0;-2.3856,2.3732,0;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;3.7128,-1.4396,0;3.214,-.5729,0;3.8968,-.7569,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;

Duplicates ChEBI6907

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6907.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6907.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6907.sdf

Formula	C₁₀H₁₃ClN₂O₂
MW	228.68
InChIKey	DSRNRYQBBJQVCW-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.5151
PSA	41.57
MR	60.3487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.90867
PM7_Total_Energy_ev	-2633.42634
PM7_Electronic_Energy_ev	-15340.09576
PM7_Dipole_Debye	4.27685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-0.308
PM7_COSMO_Area_square_ang	253.11
PM7_COSMO_Volue_cubic_ang	263.49
PM7_Electron_Affinity_ev	0.308
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.566
PM7_Electronigativity_ev	4.566
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.4481395021136683
OPENEYE_Name	3-(3-chloro-4-methoxy-phenyl)-1,1-dimethyl-urea
SMILES	c1cc(c(cc1NC(=O)N(C)C)Cl)OC
Canonical_SMILES	COc1ccc(cc1Cl)NC(=O)N(C)C
InChI	1/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)/f/h12H
InChI_3D	1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)
AuxInfo	1/1/N:8,9,10,1,2,3,4,6,5,7,15,11,12,13,14/E:(1,2)/F:m/E:m/rA:28nCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s7;s7s8s9;d7;s5s10;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/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;3.4634,-1.0063,0;-2.3886,3.3732,0;1.7328,-.0038,0;2.5966,-1.505,0;.8646,-1.5025,0;-2.3856,2.3732,0;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;3.7128,-1.4396,0;3.214,-.5729,0;3.8968,-.7569,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;
Duplicates	ChEBI6907
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6907.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6907.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6907.sdf