CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189657_s0_t1 (103835)

Formula C₉H₁₃N₂O

MW 165.21

InChIKey CELSHJKHNJIAAJ-PFZKZHJUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 1.3424

PSA 49.47

MR 52.0151

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.84887

PM7_Total_Energy_ev -1941.99804

PM7_Electronic_Energy_ev -10998.94138

PM7_Dipole_Debye 11.7137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.74

PM7_LUMO_Energy_ev -4.133

PM7_COSMO_Area_square_ang 200.08

PM7_COSMO_Volue_cubic_ang 207.68

PM7_Electron_Affinity_ev 4.133

PM7_Ionization_Energy_ev 12.74

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -8.4365

PM7_Electronigativity_ev 8.4365

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 8.269377512489834

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

SMILES c1cc(=O)[nH]cc1C2CCC[NH2+]2

Canonical_SMILES O=c1ccc(c[nH]1)[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/h10-11H/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;s3s5;s8s9;d5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;/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;0,2.5104,0;1.4197,-1.5272,0;1.4189,-.8576,0;

Duplicates ChEBI189657_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189657_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189657_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189657_s0_t1.sdf

Formula	C₉H₁₃N₂O
MW	165.21
InChIKey	CELSHJKHNJIAAJ-PFZKZHJUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	1.3424
PSA	49.47
MR	52.0151
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.84887
PM7_Total_Energy_ev	-1941.99804
PM7_Electronic_Energy_ev	-10998.94138
PM7_Dipole_Debye	11.7137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.74
PM7_LUMO_Energy_ev	-4.133
PM7_COSMO_Area_square_ang	200.08
PM7_COSMO_Volue_cubic_ang	207.68
PM7_Electron_Affinity_ev	4.133
PM7_Ionization_Energy_ev	12.74
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-8.4365
PM7_Electronigativity_ev	8.4365
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	8.269377512489834
OPENEYE_Name	5-[(2~{S})-pyrrolidin-1-ium-2-yl]-1~{H}-pyridin-2-one
SMILES	c1cc(=O)[nH]cc1C2CCC[NH2+]2
Canonical_SMILES	O=c1ccc(c[nH]1)[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/h10-11H/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;s3s5;s8s9;d5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;/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;0,2.5104,0;1.4197,-1.5272,0;1.4189,-.8576,0;
Duplicates	ChEBI189657_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189657_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189657_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189657_s0_t1.sdf