CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189660_t0 (103840)

Formula C₉H₁₀N₂O

MW 162.19

InChIKey QYPBKLSPFWOREG-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 0.8057

PSA 45.48

MR 50.544

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.92054

PM7_Total_Energy_ev -1907.27886

PM7_Electronic_Energy_ev -10107.75432

PM7_Dipole_Debye 2.17947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.636

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 193.78

PM7_COSMO_Volue_cubic_ang 195.71

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 9.636

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -5.1485

PM7_Electronigativity_ev 5.1485

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 2.9534320055710306

OPENEYE_Name 5-(3,4-dihydro-2~{H}-pyrrol-5-yl)pyridin-2-ol

SMILES c1cc(ncc1C2=NCCC2)O

Canonical_SMILES Oc1ccc(cn1)C1=NCCC1

InChI 1/C9H10N2O/c12-9-4-3-7(6-11-9)8-2-1-5-10-8/h3-4,6H,1-2,5H2,(H,11,12)/f/h12H

InChI_3D 1S/C9H10N2O/c12-9-4-3-7(6-11-9)8-2-1-5-10-8/h3-4,6H,1-2,5H2,(H,11,12)

AuxInfo 1/1/N:8,7,1,2,9,3,4,6,5,11,10,12/F:m/rA:22nCCCCCCCCCNNOHHHHHHHHHH/rB:d1;;s1d3;s2;s4;s6;s7;s8;s3d5;d6s9;s5;s1;s2;s3;s7;s7;s8;s8;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;1.8329,-.9987,0;2.8121,-1.2087,0;3.3166,-.3435,0;0,2.0104,0;2.6461,.4046,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7792,-1.4958,0;1.3329,-.9969,0;3.2681,-1.4137,0;2.6563,-1.6838,0;3.6522,.0271,0;3.72,-.6388,0;-2.1673,1.7489,0;

Duplicates ChEBI189660_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189660_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189660_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189660_t0.sdf

Formula	C₉H₁₀N₂O
MW	162.19
InChIKey	QYPBKLSPFWOREG-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	0.8057
PSA	45.48
MR	50.544
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.92054
PM7_Total_Energy_ev	-1907.27886
PM7_Electronic_Energy_ev	-10107.75432
PM7_Dipole_Debye	2.17947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.636
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	193.78
PM7_COSMO_Volue_cubic_ang	195.71
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	9.636
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-5.1485
PM7_Electronigativity_ev	5.1485
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	2.9534320055710306
OPENEYE_Name	5-(3,4-dihydro-2~{H}-pyrrol-5-yl)pyridin-2-ol
SMILES	c1cc(ncc1C2=NCCC2)O
Canonical_SMILES	Oc1ccc(cn1)C1=NCCC1
InChI	1/C9H10N2O/c12-9-4-3-7(6-11-9)8-2-1-5-10-8/h3-4,6H,1-2,5H2,(H,11,12)/f/h12H
InChI_3D	1S/C9H10N2O/c12-9-4-3-7(6-11-9)8-2-1-5-10-8/h3-4,6H,1-2,5H2,(H,11,12)
AuxInfo	1/1/N:8,7,1,2,9,3,4,6,5,11,10,12/F:m/rA:22nCCCCCCCCCNNOHHHHHHHHHH/rB:d1;;s1d3;s2;s4;s6;s7;s8;s3d5;d6s9;s5;s1;s2;s3;s7;s7;s8;s8;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;1.8329,-.9987,0;2.8121,-1.2087,0;3.3166,-.3435,0;0,2.0104,0;2.6461,.4046,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7792,-1.4958,0;1.3329,-.9969,0;3.2681,-1.4137,0;2.6563,-1.6838,0;3.6522,.0271,0;3.72,-.6388,0;-2.1673,1.7489,0;
Duplicates	ChEBI189660_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189660_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189660_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189660_t0.sdf