CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34662 (11147)

Formula C₉H₈Cl₂N₂O

MW 231.08

InChIKey LKHRMULASXZCLG-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 2

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 2.68

logP 2.6563

PSA 37.79

MR 58.6477

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.927

PM7_Total_Energy_ev -2415.26813

PM7_Electronic_Energy_ev -13412.02484

PM7_Dipole_Debye 1.19364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 227.13

PM7_COSMO_Volue_cubic_ang 241.14

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 3.080671795978784

OPENEYE_Name 5,6-dichloro-3-ethyl-1~{H}-benzimidazol-2-one

SMILES c1c2c(cc(c1Cl)Cl)n(c(=O)[nH]2)CC

Canonical_SMILES CCn1c(=O)[nH]c2c1cc(Cl)c(c2)Cl

InChI 1/C9H8Cl2N2O/c1-2-13-8-4-6(11)5(10)3-7(8)12-9(13)14/h3-4H,2H2,1H3,(H,12,14)/f/h12H

InChI_3D 1S/C9H8Cl2N2O/c1-2-13-8-4-6(11)5(10)3-7(8)12-9(13)14/h3-4H,2H2,1H3,(H,12,14)

AuxInfo 1/1/N:8,9,1,2,5,6,3,4,7,13,14,10,11,12/F:m/rA:22nCCCCCCCCCNNOClClHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s8;s3s7;s4s7s9;d7;s5;s6;s1;s2;s8;s8;s8;s9;s9;s10;/rC:.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;3.2858,-.5036,0;3.5435,-3.9338,0;3.2345,-2.9828,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;-.8675,.4975,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;4.019,-3.7794,0;3.0679,-4.0883,0;3.698,-4.4094,0;2.759,-3.1373,0;3.71,-2.8283,0;2.8483,.7865,0;

Duplicates ChEBI34662

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34662.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34662.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34662.sdf

Formula	C₉H₈Cl₂N₂O
MW	231.08
InChIKey	LKHRMULASXZCLG-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	2
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	2.68
logP	2.6563
PSA	37.79
MR	58.6477
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.927
PM7_Total_Energy_ev	-2415.26813
PM7_Electronic_Energy_ev	-13412.02484
PM7_Dipole_Debye	1.19364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	227.13
PM7_COSMO_Volue_cubic_ang	241.14
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	3.080671795978784
OPENEYE_Name	5,6-dichloro-3-ethyl-1~{H}-benzimidazol-2-one
SMILES	c1c2c(cc(c1Cl)Cl)n(c(=O)[nH]2)CC
Canonical_SMILES	CCn1c(=O)[nH]c2c1cc(Cl)c(c2)Cl
InChI	1/C9H8Cl2N2O/c1-2-13-8-4-6(11)5(10)3-7(8)12-9(13)14/h3-4H,2H2,1H3,(H,12,14)/f/h12H
InChI_3D	1S/C9H8Cl2N2O/c1-2-13-8-4-6(11)5(10)3-7(8)12-9(13)14/h3-4H,2H2,1H3,(H,12,14)
AuxInfo	1/1/N:8,9,1,2,5,6,3,4,7,13,14,10,11,12/F:m/rA:22nCCCCCCCCCNNOClClHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s8;s3s7;s4s7s9;d7;s5;s6;s1;s2;s8;s8;s8;s9;s9;s10;/rC:.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;3.2858,-.5036,0;3.5435,-3.9338,0;3.2345,-2.9828,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;-.8675,.4975,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;4.019,-3.7794,0;3.0679,-4.0883,0;3.698,-4.4094,0;2.759,-3.1373,0;3.71,-2.8283,0;2.8483,.7865,0;
Duplicates	ChEBI34662
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34662.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34662.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34662.sdf