CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183422 (98235)

Formula C₁₃H₁₂N₂O₂

MW 228.25

InChIKey FEWDXGMBVQULLN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 2.3064

PSA 55.12

MR 63.0592

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.02402

PM7_Total_Energy_ev -2719.35209

PM7_Electronic_Energy_ev -17054.44788

PM7_Dipole_Debye 6.66419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 248.51

PM7_COSMO_Volue_cubic_ang 264.35

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 2.686056917086578

OPENEYE_Name 1-hydroxy-2-phenyl-6,7-dihydro-5~{H}-benzimidazol-4-one

SMILES c1ccc(cc1)c2nc3c(n2O)CCCC3=O

Canonical_SMILES O=C1CCCc2c1nc(n2O)c1ccccc1

InChI 1/C13H12N2O2/c16-11-8-4-7-10-12(11)14-13(15(10)17)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2

InChI_3D 1S/C13H12N2O2/c16-11-8-4-7-10-12(11)14-13(15(10)17)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2

AuxInfo 1/0/N:1,2,3,13,4,5,11,12,6,8,10,7,9,14,15,16,17/E:(2,3)(5,6)/rA:29nCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s7;s8;s10;s11s12;s7d9;s8s9;d10;s15;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s17;/rC:6.2962,.5024,0;5.7988,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;.8674,-1.4979,0;3.0028,2.2678,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;2.6683,2.6394,0;

Duplicates ChEBI183422

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183422.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183422.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183422.sdf

Formula	C₁₃H₁₂N₂O₂
MW	228.25
InChIKey	FEWDXGMBVQULLN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	2.3064
PSA	55.12
MR	63.0592
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.02402
PM7_Total_Energy_ev	-2719.35209
PM7_Electronic_Energy_ev	-17054.44788
PM7_Dipole_Debye	6.66419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	248.51
PM7_COSMO_Volue_cubic_ang	264.35
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	2.686056917086578
OPENEYE_Name	1-hydroxy-2-phenyl-6,7-dihydro-5~{H}-benzimidazol-4-one
SMILES	c1ccc(cc1)c2nc3c(n2O)CCCC3=O
Canonical_SMILES	O=C1CCCc2c1nc(n2O)c1ccccc1
InChI	1/C13H12N2O2/c16-11-8-4-7-10-12(11)14-13(15(10)17)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2
InChI_3D	1S/C13H12N2O2/c16-11-8-4-7-10-12(11)14-13(15(10)17)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2
AuxInfo	1/0/N:1,2,3,13,4,5,11,12,6,8,10,7,9,14,15,16,17/E:(2,3)(5,6)/rA:29nCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s7;s8;s10;s11s12;s7d9;s8s9;d10;s15;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s17;/rC:6.2962,.5024,0;5.7988,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;.8674,-1.4979,0;3.0028,2.2678,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;2.6683,2.6394,0;
Duplicates	ChEBI183422
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183422.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183422.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183422.sdf