CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189657_s0_t0 (103834)

Formula C₉H₁₃N₂O

MW 165.21

InChIKey CELSHJKHNJIAAJ-OUZXEHORNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.7547

PSA 49.73

MR 51.2124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.64051

PM7_Total_Energy_ev -1941.7026

PM7_Electronic_Energy_ev -10971.53301

PM7_Dipole_Debye 10.70493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.306

PM7_LUMO_Energy_ev -4.23

PM7_COSMO_Area_square_ang 200.87

PM7_COSMO_Volue_cubic_ang 207.75

PM7_Electron_Affinity_ev 4.23

PM7_Ionization_Energy_ev 13.306

PM7_Energy_Gap_ev 9.076

PM7_Global_Hardness_ev 4.538

PM7_Global_Softness_ev 0.22036139268400176

PM7_Chemical_Potential_ev -8.768

PM7_Electronigativity_ev 8.768

PM7_Back_Donation_Energy_ev -1.1345

PM7_Electrophilicity_ev 8.470452181577787

OPENEYE_Name 5-[(2~{S})-pyrrolidin-1-ium-2-yl]pyridin-2-ol

SMILES c1cc(ncc1C2CCC[NH2+]2)O

Canonical_SMILES Oc1ccc(cn1)[C@@H]1CCC[NH2+]1

InChI 1/C9H12N2O/c12-9-4-3-7(6-11-9)8-2-1-5-10-8/h3-4,6,8,10H,1-2,5H2,(H,11,12)/p+1/fC9H13N2O/h10,12H/q+1

InChI_3D 1S/C9H12N2O/c12-9-4-3-7(6-11-9)8-2-1-5-10-8/h3-4,6,8,10H,1-2,5H2,(H,11,12)/p+1/t8-/m0/s1

AuxInfo 1/1/N:6,7,1,2,8,3,4,9,5,11,10,12/F:m/rA:25cCCCCCCCCCNN+OHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;s3d5;s8s9;s5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.3331,-1.6934,0;3.3335,-.6919,0;2.3811,-1.9995,0;2.3818,-.3797,0;0,2.0104,0;1.7907,-1.192,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8304,-1.6417,0;3.436,-2.1827,0;3.4384,-.203,0;3.8307,-.7447,0;2.5841,-2.4565,0;1.9484,-2.2499,0;2.5861,.0766,0;1.4197,-1.5272,0;1.4189,-.8576,0;-2.1673,1.7489,0;

Duplicates ChEBI189657_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189657_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189657_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189657_s0_t0.sdf

Formula	C₉H₁₃N₂O
MW	165.21
InChIKey	CELSHJKHNJIAAJ-OUZXEHORNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.7547
PSA	49.73
MR	51.2124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.64051
PM7_Total_Energy_ev	-1941.7026
PM7_Electronic_Energy_ev	-10971.53301
PM7_Dipole_Debye	10.70493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.306
PM7_LUMO_Energy_ev	-4.23
PM7_COSMO_Area_square_ang	200.87
PM7_COSMO_Volue_cubic_ang	207.75
PM7_Electron_Affinity_ev	4.23
PM7_Ionization_Energy_ev	13.306
PM7_Energy_Gap_ev	9.076
PM7_Global_Hardness_ev	4.538
PM7_Global_Softness_ev	0.22036139268400176
PM7_Chemical_Potential_ev	-8.768
PM7_Electronigativity_ev	8.768
PM7_Back_Donation_Energy_ev	-1.1345
PM7_Electrophilicity_ev	8.470452181577787
OPENEYE_Name	5-[(2~{S})-pyrrolidin-1-ium-2-yl]pyridin-2-ol
SMILES	c1cc(ncc1C2CCC[NH2+]2)O
Canonical_SMILES	Oc1ccc(cn1)[C@@H]1CCC[NH2+]1
InChI	1/C9H12N2O/c12-9-4-3-7(6-11-9)8-2-1-5-10-8/h3-4,6,8,10H,1-2,5H2,(H,11,12)/p+1/fC9H13N2O/h10,12H/q+1
InChI_3D	1S/C9H12N2O/c12-9-4-3-7(6-11-9)8-2-1-5-10-8/h3-4,6,8,10H,1-2,5H2,(H,11,12)/p+1/t8-/m0/s1
AuxInfo	1/1/N:6,7,1,2,8,3,4,9,5,11,10,12/F:m/rA:25cCCCCCCCCCNN+OHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;s3d5;s8s9;s5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.3331,-1.6934,0;3.3335,-.6919,0;2.3811,-1.9995,0;2.3818,-.3797,0;0,2.0104,0;1.7907,-1.192,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8304,-1.6417,0;3.436,-2.1827,0;3.4384,-.203,0;3.8307,-.7447,0;2.5841,-2.4565,0;1.9484,-2.2499,0;2.5861,.0766,0;1.4197,-1.5272,0;1.4189,-.8576,0;-2.1673,1.7489,0;
Duplicates	ChEBI189657_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189657_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189657_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189657_s0_t0.sdf