CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183757_t1 (98540)

Formula C₁₃H₁₀N₂O₂

MW 226.23

InChIKey LCWNXTXCHKNESH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 2.2584

PSA 63.08

MR 63.4103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.42572

PM7_Total_Energy_ev -2693.6264

PM7_Electronic_Energy_ev -15788.21476

PM7_Dipole_Debye 2.49155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.097

PM7_LUMO_Energy_ev -1.292

PM7_COSMO_Area_square_ang 252.43

PM7_COSMO_Volue_cubic_ang 263.57

PM7_Electron_Affinity_ev 1.292

PM7_Ionization_Energy_ev 10.097

PM7_Energy_Gap_ev 8.805

PM7_Global_Hardness_ev 4.4025

PM7_Global_Softness_ev 0.2271436683702442

PM7_Chemical_Potential_ev -5.6945

PM7_Electronigativity_ev 5.6945

PM7_Back_Donation_Energy_ev -1.100625

PM7_Electrophilicity_ev 3.6828313742191936

OPENEYE_Name (~{Z})-3-hydroxy-1,3-bis(3-pyridyl)prop-2-en-1-one

SMILES c1cc(cnc1)C(=CC(=O)c2cccnc2)O

Canonical_SMILES O/C(=CC(=O)c1cccnc1)/c1cccnc1

InChI 1/C13H10N2O2/c16-12(10-3-1-5-14-8-10)7-13(17)11-4-2-6-15-9-11/h1-9,16H

InChI_3D 1S/C13H10N2O2/c16-12(10-3-1-5-14-8-10)7-13(17)11-4-2-6-15-9-11/h1-9,16H/b12-7-

AuxInfo 1/0/N:1,2,3,4,5,6,13,7,8,9,10,11,12,14,15,16,17/rA:27nCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;s9;s10;w11s12;d5s7;d6s8;s11;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;/rC:-.8675,.4975,0;3.4627,-4.0076,0;;3.4598,-3.0075,0;-.8675,1.5027,0;2.5922,-4.5102,0;.8675,1.5027,0;1.7247,-3.0076,0;.8675,.4975,0;2.5952,-2.505,0;1.7328,-.0038,0;2.5966,-1.505,0;1.7313,-1.0038,0;0,2.0104,0;1.7187,-4.0127,0;2.5995,.495,0;3.4634,-1.0063,0;-1.3001,.2469,0;3.8961,-4.2569,0;0,-.5,0;3.8928,-2.7575,0;-1.3012,1.7514,0;2.5936,-5.0102,0;1.3012,1.7514,0;1.2924,-2.7563,0;1.298,-1.2531,0;3.0322,.2444,0;

Duplicates ChEBI183757_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183757_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183757_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183757_t1.sdf

Formula	C₁₃H₁₀N₂O₂
MW	226.23
InChIKey	LCWNXTXCHKNESH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	2.2584
PSA	63.08
MR	63.4103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.42572
PM7_Total_Energy_ev	-2693.6264
PM7_Electronic_Energy_ev	-15788.21476
PM7_Dipole_Debye	2.49155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.097
PM7_LUMO_Energy_ev	-1.292
PM7_COSMO_Area_square_ang	252.43
PM7_COSMO_Volue_cubic_ang	263.57
PM7_Electron_Affinity_ev	1.292
PM7_Ionization_Energy_ev	10.097
PM7_Energy_Gap_ev	8.805
PM7_Global_Hardness_ev	4.4025
PM7_Global_Softness_ev	0.2271436683702442
PM7_Chemical_Potential_ev	-5.6945
PM7_Electronigativity_ev	5.6945
PM7_Back_Donation_Energy_ev	-1.100625
PM7_Electrophilicity_ev	3.6828313742191936
OPENEYE_Name	(~{Z})-3-hydroxy-1,3-bis(3-pyridyl)prop-2-en-1-one
SMILES	c1cc(cnc1)C(=CC(=O)c2cccnc2)O
Canonical_SMILES	O/C(=CC(=O)c1cccnc1)/c1cccnc1
InChI	1/C13H10N2O2/c16-12(10-3-1-5-14-8-10)7-13(17)11-4-2-6-15-9-11/h1-9,16H
InChI_3D	1S/C13H10N2O2/c16-12(10-3-1-5-14-8-10)7-13(17)11-4-2-6-15-9-11/h1-9,16H/b12-7-
AuxInfo	1/0/N:1,2,3,4,5,6,13,7,8,9,10,11,12,14,15,16,17/rA:27nCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;s9;s10;w11s12;d5s7;d6s8;s11;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;/rC:-.8675,.4975,0;3.4627,-4.0076,0;;3.4598,-3.0075,0;-.8675,1.5027,0;2.5922,-4.5102,0;.8675,1.5027,0;1.7247,-3.0076,0;.8675,.4975,0;2.5952,-2.505,0;1.7328,-.0038,0;2.5966,-1.505,0;1.7313,-1.0038,0;0,2.0104,0;1.7187,-4.0127,0;2.5995,.495,0;3.4634,-1.0063,0;-1.3001,.2469,0;3.8961,-4.2569,0;0,-.5,0;3.8928,-2.7575,0;-1.3012,1.7514,0;2.5936,-5.0102,0;1.3012,1.7514,0;1.2924,-2.7563,0;1.298,-1.2531,0;3.0322,.2444,0;
Duplicates	ChEBI183757_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183757_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183757_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183757_t1.sdf