CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110845_p0_t1 (11739)

Formula C₆H₁₃N₂O

MW 129.18

InChIKey GZQDMWVBXVIQSG-RAMCTNSYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 0.9991

PSA 33.87

MR 41.3537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.44084

PM7_Total_Energy_ev -1571.54972

PM7_Electronic_Energy_ev -8200.8778

PM7_Dipole_Debye 7.91599

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.265

PM7_LUMO_Energy_ev -4.197

PM7_COSMO_Area_square_ang 168.59

PM7_COSMO_Volue_cubic_ang 172.42

PM7_Electron_Affinity_ev 4.197

PM7_Ionization_Energy_ev 13.265

PM7_Energy_Gap_ev 9.068

PM7_Global_Hardness_ev 4.534

PM7_Global_Softness_ev 0.22055580061755625

PM7_Chemical_Potential_ev -8.731

PM7_Electronigativity_ev 8.731

PM7_Back_Donation_Energy_ev -1.1335

PM7_Electrophilicity_ev 8.406524150860168

OPENEYE_Name 1-methyl-4-nitroso-piperidin-1-ium

SMILES C1C[NH+](CCC1N=O)C

Canonical_SMILES O=N[C@@H]1CC[N@@H+](CC1)C

InChI 1/C6H12N2O/c1-8-4-2-6(7-9)3-5-8/h6H,2-5H2,1H3/p+1/fC6H13N2O/h8H/q+1

InChI_3D 1S/C6H12N2O/c1-8-4-2-6(7-9)3-5-8/h6H,2-5H2,1H3/p+1

AuxInfo 1/1/N:6,1,2,3,4,5,7,8,9/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCNN+OHHHHHHHHHHHHH/rB:;s1;s2;s1s2;;s5;s3s4s6;d7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;.7807,-2.281,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates CHEMBL110845_p0_t1;CHEMBL110845_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p0_t1.sdf

Formula	C₆H₁₃N₂O
MW	129.18
InChIKey	GZQDMWVBXVIQSG-RAMCTNSYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	0.9991
PSA	33.87
MR	41.3537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.44084
PM7_Total_Energy_ev	-1571.54972
PM7_Electronic_Energy_ev	-8200.8778
PM7_Dipole_Debye	7.91599
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.265
PM7_LUMO_Energy_ev	-4.197
PM7_COSMO_Area_square_ang	168.59
PM7_COSMO_Volue_cubic_ang	172.42
PM7_Electron_Affinity_ev	4.197
PM7_Ionization_Energy_ev	13.265
PM7_Energy_Gap_ev	9.068
PM7_Global_Hardness_ev	4.534
PM7_Global_Softness_ev	0.22055580061755625
PM7_Chemical_Potential_ev	-8.731
PM7_Electronigativity_ev	8.731
PM7_Back_Donation_Energy_ev	-1.1335
PM7_Electrophilicity_ev	8.406524150860168
OPENEYE_Name	1-methyl-4-nitroso-piperidin-1-ium
SMILES	C1C[NH+](CCC1N=O)C
Canonical_SMILES	O=N[C@@H]1CC[N@@H+](CC1)C
InChI	1/C6H12N2O/c1-8-4-2-6(7-9)3-5-8/h6H,2-5H2,1H3/p+1/fC6H13N2O/h8H/q+1
InChI_3D	1S/C6H12N2O/c1-8-4-2-6(7-9)3-5-8/h6H,2-5H2,1H3/p+1
AuxInfo	1/1/N:6,1,2,3,4,5,7,8,9/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCNN+OHHHHHHHHHHHHH/rB:;s1;s2;s1s2;;s5;s3s4s6;d7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;.7807,-2.281,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	CHEMBL110845_p0_t1;CHEMBL110845_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p0_t1.sdf