CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16540_t0 (5709)

Formula C₅H₅NO

MW 95.1

InChIKey UBQKCCHYAOITMY-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 0.7872

PSA 33.12

MR 26.26

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.98416

PM7_Total_Energy_ev -1162.60244

PM7_Electronic_Energy_ev -4507.35723

PM7_Dipole_Debye 3.68506

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 125.29

PM7_COSMO_Volue_cubic_ang 114.12

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 9.485

PM7_Global_Hardness_ev 4.7425

PM7_Global_Softness_ev 0.21085925144965736

PM7_Chemical_Potential_ev -5.1675

PM7_Electronigativity_ev 5.1675

PM7_Back_Donation_Energy_ev -1.185625

PM7_Electrophilicity_ev 2.8152932261465473

OPENEYE_Name pyridin-2-ol

SMILES c1ccnc(c1)O

Canonical_SMILES Oc1ccccn1

InChI 1/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)/f/h7H

InChI_3D 1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7/F:m/rA:12nCCCCCNOHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s1;s2;s3;s4;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;

Duplicates ChEBI16540_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16540_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16540_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16540_t0.sdf

Formula	C₅H₅NO
MW	95.1
InChIKey	UBQKCCHYAOITMY-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	0.7872
PSA	33.12
MR	26.26
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.98416
PM7_Total_Energy_ev	-1162.60244
PM7_Electronic_Energy_ev	-4507.35723
PM7_Dipole_Debye	3.68506
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	125.29
PM7_COSMO_Volue_cubic_ang	114.12
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	9.485
PM7_Global_Hardness_ev	4.7425
PM7_Global_Softness_ev	0.21085925144965736
PM7_Chemical_Potential_ev	-5.1675
PM7_Electronigativity_ev	5.1675
PM7_Back_Donation_Energy_ev	-1.185625
PM7_Electrophilicity_ev	2.8152932261465473
OPENEYE_Name	pyridin-2-ol
SMILES	c1ccnc(c1)O
Canonical_SMILES	Oc1ccccn1
InChI	1/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)/f/h7H
InChI_3D	1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7/F:m/rA:12nCCCCCNOHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s1;s2;s3;s4;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;
Duplicates	ChEBI16540_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16540_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16540_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16540_t0.sdf