CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194839 (108025)

Formula C₁₁H₁₀N₂O

MW 186.21

InChIKey AHQLCEQBXIBHHO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

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 1.65

logP 2.1077

PSA 38.05

MR 55.124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.47612

PM7_Total_Energy_ev -2152.2482

PM7_Electronic_Energy_ev -12449.20053

PM7_Dipole_Debye 5.03275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 216.05

PM7_COSMO_Volue_cubic_ang 231.27

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -4.915

PM7_Electronigativity_ev 4.915

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 2.766516834631241

OPENEYE_Name 2-(1-imidazol-1-ylvinyl)phenol

SMILES c1ccc(c(c1)C(=C)n2ccnc2)O

Canonical_SMILES Oc1ccccc1C(=C)n1cncc1

InChI 1/C11H10N2O/c1-9(13-7-6-12-8-13)10-4-2-3-5-11(10)14/h2-8,14H,1H2

InChI_3D 1S/C11H10N2O/c1-9(13-7-6-12-8-13)10-4-2-3-5-11(10)14/h2-8,14H,1H2

AuxInfo 1/0/N:10,1,2,3,4,5,6,7,11,8,9,12,13,14/rA:24nCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;;s8d10;s5d7;s6s7s11;s9;s1;s2;s3;s4;s5;s6;s7;s10;s10;s14;/rC:3.0996,3.0414,0;3.1039,4.0414,0;2.2342,2.5401,0;2.2341,4.5452,0;;-.3065,.9519,0;1.3131,.9519,0;1.3644,3.0439,0;1.3599,4.0491,0;-.3676,3.0413,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;.4946,4.5503,0;3.5322,2.7908,0;3.5376,4.2902,0;2.2343,2.0401,0;2.2363,5.0452,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-.8002,2.7906,0;-.3684,3.5413,0;.4953,5.0503,0;

Duplicates ChEBI194839

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194839.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194839.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194839.sdf

Formula	C₁₁H₁₀N₂O
MW	186.21
InChIKey	AHQLCEQBXIBHHO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
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	1.65
logP	2.1077
PSA	38.05
MR	55.124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.47612
PM7_Total_Energy_ev	-2152.2482
PM7_Electronic_Energy_ev	-12449.20053
PM7_Dipole_Debye	5.03275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	216.05
PM7_COSMO_Volue_cubic_ang	231.27
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-4.915
PM7_Electronigativity_ev	4.915
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	2.766516834631241
OPENEYE_Name	2-(1-imidazol-1-ylvinyl)phenol
SMILES	c1ccc(c(c1)C(=C)n2ccnc2)O
Canonical_SMILES	Oc1ccccc1C(=C)n1cncc1
InChI	1/C11H10N2O/c1-9(13-7-6-12-8-13)10-4-2-3-5-11(10)14/h2-8,14H,1H2
InChI_3D	1S/C11H10N2O/c1-9(13-7-6-12-8-13)10-4-2-3-5-11(10)14/h2-8,14H,1H2
AuxInfo	1/0/N:10,1,2,3,4,5,6,7,11,8,9,12,13,14/rA:24nCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;;s8d10;s5d7;s6s7s11;s9;s1;s2;s3;s4;s5;s6;s7;s10;s10;s14;/rC:3.0996,3.0414,0;3.1039,4.0414,0;2.2342,2.5401,0;2.2341,4.5452,0;;-.3065,.9519,0;1.3131,.9519,0;1.3644,3.0439,0;1.3599,4.0491,0;-.3676,3.0413,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;.4946,4.5503,0;3.5322,2.7908,0;3.5376,4.2902,0;2.2343,2.0401,0;2.2363,5.0452,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-.8002,2.7906,0;-.3684,3.5413,0;.4953,5.0503,0;
Duplicates	ChEBI194839
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194839.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194839.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194839.sdf