CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3608 (1398)

Formula C₉H₁₀BrClN₂O₂

MW 293.55

InChIKey NLYNUTMZTCLNOO-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 2.93

logP 3.2006

PSA 41.57

MR 62.6417

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.33325

PM7_Total_Energy_ev -2691.34655

PM7_Electronic_Energy_ev -15235.42637

PM7_Dipole_Debye 5.75149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 258.32

PM7_COSMO_Volue_cubic_ang 272.6

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 2.6878009471702553

OPENEYE_Name 3-(4-bromo-3-chloro-phenyl)-1-methoxy-1-methyl-urea

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

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

InChI 1/C9H10BrClN2O2/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/C9H10BrClN2O2/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:8,9,1,2,3,4,6,5,7,15,14,10,11,12,13/F:m/rA:25nCCCCCCCCCNNOOClBrHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;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;-.866,-1.5,0;0,-3,0;-2.5981,-2.5,0;0,-1,0;-.866,-2.5,0;-1.7321,-1,0;-1.7321,-3,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.25,-3.433,0;.25,-2.567,0;.433,-3.25,0;-2.8481,-2.933,0;-2.3481,-2.067,0;-3.0311,-2.25,0;.433,-1.25,0;

Duplicates ChEBI3608

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3608.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3608.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3608.sdf

Formula	C₉H₁₀BrClN₂O₂
MW	293.55
InChIKey	NLYNUTMZTCLNOO-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	2.93
logP	3.2006
PSA	41.57
MR	62.6417
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.33325
PM7_Total_Energy_ev	-2691.34655
PM7_Electronic_Energy_ev	-15235.42637
PM7_Dipole_Debye	5.75149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	258.32
PM7_COSMO_Volue_cubic_ang	272.6
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	2.6878009471702553
OPENEYE_Name	3-(4-bromo-3-chloro-phenyl)-1-methoxy-1-methyl-urea
SMILES	c1cc(c(cc1NC(=O)N(C)OC)Cl)Br
Canonical_SMILES	CON(C(=O)Nc1ccc(c(c1)Cl)Br)C
InChI	1/C9H10BrClN2O2/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/C9H10BrClN2O2/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:8,9,1,2,3,4,6,5,7,15,14,10,11,12,13/F:m/rA:25nCCCCCCCCCNNOOClBrHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;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;-.866,-1.5,0;0,-3,0;-2.5981,-2.5,0;0,-1,0;-.866,-2.5,0;-1.7321,-1,0;-1.7321,-3,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.25,-3.433,0;.25,-2.567,0;.433,-3.25,0;-2.8481,-2.933,0;-2.3481,-2.067,0;-3.0311,-2.25,0;.433,-1.25,0;
Duplicates	ChEBI3608
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3608.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3608.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3608.sdf