CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5604 (2383)

Formula C₁₄H₁₀N₂O₂

MW 238.25

InChIKey FUXBKWOAAPDDGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

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 1.83

logP 3.1092

PSA 59.15

MR 67.193

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.85043

PM7_Total_Energy_ev -2816.02856

PM7_Electronic_Energy_ev -16972.93588

PM7_Dipole_Debye 1.0739

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 262.32

PM7_COSMO_Volue_cubic_ang 274.3

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 3.2314949295956596

OPENEYE_Name 4-[2-(3-pyridyl)oxazol-5-yl]phenol

SMILES c1cc(cnc1)c2ncc(o2)c3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)c1cnc(o1)c1cccnc1

InChI 1/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H

InChI_3D 1S/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,17/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s3d4;s2d8;s5d6;d9s10;s11;d7s8;s9d14;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:-.8675,.4975,0;;4.2182,-2.2223,0;2.6334,-2.9284,0;4.6273,-3.1405,0;3.0425,-3.8466,0;-.8675,1.5027,0;.8675,1.5027,0;3.3188,-.3428,0;3.2234,-2.1209,0;.8675,.4975,0;4.0415,-3.9573,0;2.8164,-1.2075,0;1.7328,-.0038,0;0,2.0104,0;2.6488,.4014,0;1.8373,-1.0028,0;4.4485,-4.8707,0;-1.3001,.2469,0;0,-.5,0;4.5114,-1.8173,0;2.1362,-2.8756,0;5.1248,-3.1912,0;2.7475,-4.2503,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8161,-.2913,0;4.9458,-4.9229,0;

Duplicates ChEBI5604

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5604.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5604.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5604.sdf

Formula	C₁₄H₁₀N₂O₂
MW	238.25
InChIKey	FUXBKWOAAPDDGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
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	1.83
logP	3.1092
PSA	59.15
MR	67.193
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.85043
PM7_Total_Energy_ev	-2816.02856
PM7_Electronic_Energy_ev	-16972.93588
PM7_Dipole_Debye	1.0739
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	262.32
PM7_COSMO_Volue_cubic_ang	274.3
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	3.2314949295956596
OPENEYE_Name	4-[2-(3-pyridyl)oxazol-5-yl]phenol
SMILES	c1cc(cnc1)c2ncc(o2)c3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)c1cnc(o1)c1cccnc1
InChI	1/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H
InChI_3D	1S/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,17/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s3d4;s2d8;s5d6;d9s10;s11;d7s8;s9d14;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:-.8675,.4975,0;;4.2182,-2.2223,0;2.6334,-2.9284,0;4.6273,-3.1405,0;3.0425,-3.8466,0;-.8675,1.5027,0;.8675,1.5027,0;3.3188,-.3428,0;3.2234,-2.1209,0;.8675,.4975,0;4.0415,-3.9573,0;2.8164,-1.2075,0;1.7328,-.0038,0;0,2.0104,0;2.6488,.4014,0;1.8373,-1.0028,0;4.4485,-4.8707,0;-1.3001,.2469,0;0,-.5,0;4.5114,-1.8173,0;2.1362,-2.8756,0;5.1248,-3.1912,0;2.7475,-4.2503,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8161,-.2913,0;4.9458,-4.9229,0;
Duplicates	ChEBI5604
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5604.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5604.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5604.sdf