CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190584 (104523)

Formula C₁₆H₁₄N₂O

MW 250.3

InChIKey KAHHNHULAKKAHA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.304

PSA 38.05

MR 75.435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.57397

PM7_Total_Energy_ev -2820.63609

PM7_Electronic_Energy_ev -20029.75867

PM7_Dipole_Debye 6.3842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 261.92

PM7_COSMO_Volue_cubic_ang 313.17

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 8.889

PM7_Global_Hardness_ev 4.4445

PM7_Global_Softness_ev 0.22499718753515582

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -1.111125

PM7_Electrophilicity_ev 2.485622707841152

OPENEYE_Name 2-(3-benzylimidazol-4-yl)phenol

SMILES c1ccc(cc1)Cn2cncc2c3ccccc3O

Canonical_SMILES Oc1ccccc1c1cncn1Cc1ccccc1

InChI 1/C16H14N2O/c19-16-9-5-4-8-14(16)15-10-17-12-18(15)11-13-6-2-1-3-7-13/h1-10,12,19H,11H2

InChI_3D 1S/C16H14N2O/c19-16-9-5-4-8-14(16)15-10-17-12-18(15)11-13-6-2-1-3-7-13/h1-10,12,19H,11H2

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,10,16,11,13,12,15,14,17,18,19/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d6;d7s8;d9s12;d10s12;s13;s10d11;s11s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s19;/rC:.4946,5.553,0;-2.4153,2.553,0;1.3628,5.0568,0;-.3722,5.0542,0;-3.1622,1.8879,0;-1.4641,2.2443,0;1.3644,4.0516,0;-.3706,4.049,0;-2.9557,.9042,0;;1.3131,.9519,0;-1.2577,1.2606,0;.4976,3.5426,0;-2.0024,.5855,0;-.3065,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-1.797,-.3932,0;.4938,6.053,0;-2.518,3.0424,0;1.7951,5.3081,0;-.8052,5.3041,0;-3.6371,2.0444,0;-1.0922,2.5785,0;1.7985,3.8036,0;-.804,3.7996,0;-3.3291,.5717,0;-.2944,-.4041,0;1.7888,1.1058,0;.9992,2.5434,0;-.0008,2.5418,0;-2.1694,-.7268,0;

Duplicates ChEBI190584

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190584.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190584.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190584.sdf

Formula	C₁₆H₁₄N₂O
MW	250.3
InChIKey	KAHHNHULAKKAHA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.304
PSA	38.05
MR	75.435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.57397
PM7_Total_Energy_ev	-2820.63609
PM7_Electronic_Energy_ev	-20029.75867
PM7_Dipole_Debye	6.3842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	261.92
PM7_COSMO_Volue_cubic_ang	313.17
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	8.889
PM7_Global_Hardness_ev	4.4445
PM7_Global_Softness_ev	0.22499718753515582
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-1.111125
PM7_Electrophilicity_ev	2.485622707841152
OPENEYE_Name	2-(3-benzylimidazol-4-yl)phenol
SMILES	c1ccc(cc1)Cn2cncc2c3ccccc3O
Canonical_SMILES	Oc1ccccc1c1cncn1Cc1ccccc1
InChI	1/C16H14N2O/c19-16-9-5-4-8-14(16)15-10-17-12-18(15)11-13-6-2-1-3-7-13/h1-10,12,19H,11H2
InChI_3D	1S/C16H14N2O/c19-16-9-5-4-8-14(16)15-10-17-12-18(15)11-13-6-2-1-3-7-13/h1-10,12,19H,11H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,10,16,11,13,12,15,14,17,18,19/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d6;d7s8;d9s12;d10s12;s13;s10d11;s11s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s19;/rC:.4946,5.553,0;-2.4153,2.553,0;1.3628,5.0568,0;-.3722,5.0542,0;-3.1622,1.8879,0;-1.4641,2.2443,0;1.3644,4.0516,0;-.3706,4.049,0;-2.9557,.9042,0;;1.3131,.9519,0;-1.2577,1.2606,0;.4976,3.5426,0;-2.0024,.5855,0;-.3065,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-1.797,-.3932,0;.4938,6.053,0;-2.518,3.0424,0;1.7951,5.3081,0;-.8052,5.3041,0;-3.6371,2.0444,0;-1.0922,2.5785,0;1.7985,3.8036,0;-.804,3.7996,0;-3.3291,.5717,0;-.2944,-.4041,0;1.7888,1.1058,0;.9992,2.5434,0;-.0008,2.5418,0;-2.1694,-.7268,0;
Duplicates	ChEBI190584
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190584.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190584.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190584.sdf