CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104462 (4639)

Formula C₈H₁₇N₂O

MW 157.24

InChIKey YZBBXMDOGIBBEL-BMEFYMSZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 0.6172

PSA 43.09

MR 49.2314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.53841

PM7_Total_Energy_ev -1874.24775

PM7_Electronic_Energy_ev -11445.76965

PM7_Dipole_Debye 6.04374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.541

PM7_LUMO_Energy_ev -3.876

PM7_COSMO_Area_square_ang 192.5

PM7_COSMO_Volue_cubic_ang 212.43

PM7_Electron_Affinity_ev 3.876

PM7_Ionization_Energy_ev 13.541

PM7_Energy_Gap_ev 9.665

PM7_Global_Hardness_ev 4.8325

PM7_Global_Softness_ev 0.20693222969477496

PM7_Chemical_Potential_ev -8.7085

PM7_Electronigativity_ev 8.7085

PM7_Back_Donation_Energy_ev -1.208125

PM7_Electrophilicity_ev 7.846660346611484

OPENEYE_Name 1,1-dimethylpiperidin-1-ium-4-carboxamide

SMILES C(=O)(C1CC[N+](CC1)(C)C)N

Canonical_SMILES NC(=O)C1CC[N+](CC1)(C)C

InChI 1/C8H16N2O/c1-10(2)5-3-7(4-6-10)8(9)11/h7H,3-6H2,1-2H3,(H-,9,11)/p+1/fC8H17N2O/h9H2/q+1

InChI_3D 1S/C8H16N2O/c1-10(2)5-3-7(4-6-10)8(9)11/h7H,3-6H2,1-2H3,(H-,9,11)/p+1

AuxInfo 1/5/N:7,8,2,3,4,5,6,1,9,10,11/E:(1,2)(3,4)(5,6)/F:m/E:m/CRV:10+1,11-1/rA:28nCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;;;s1;s4s5s7s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1275,3.3488,0;.7807,-2.281,0;0,2.0104,0;2.1086,-1.169,0;-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;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;.2882,-2.3674,0;1.1017,-2.6644,0;

Duplicates CHEMBL104462

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104462.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104462.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104462.sdf

Formula	C₈H₁₇N₂O
MW	157.24
InChIKey	YZBBXMDOGIBBEL-BMEFYMSZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	0.6172
PSA	43.09
MR	49.2314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.53841
PM7_Total_Energy_ev	-1874.24775
PM7_Electronic_Energy_ev	-11445.76965
PM7_Dipole_Debye	6.04374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.541
PM7_LUMO_Energy_ev	-3.876
PM7_COSMO_Area_square_ang	192.5
PM7_COSMO_Volue_cubic_ang	212.43
PM7_Electron_Affinity_ev	3.876
PM7_Ionization_Energy_ev	13.541
PM7_Energy_Gap_ev	9.665
PM7_Global_Hardness_ev	4.8325
PM7_Global_Softness_ev	0.20693222969477496
PM7_Chemical_Potential_ev	-8.7085
PM7_Electronigativity_ev	8.7085
PM7_Back_Donation_Energy_ev	-1.208125
PM7_Electrophilicity_ev	7.846660346611484
OPENEYE_Name	1,1-dimethylpiperidin-1-ium-4-carboxamide
SMILES	C(=O)(C1CC[N+](CC1)(C)C)N
Canonical_SMILES	NC(=O)C1CC[N+](CC1)(C)C
InChI	1/C8H16N2O/c1-10(2)5-3-7(4-6-10)8(9)11/h7H,3-6H2,1-2H3,(H-,9,11)/p+1/fC8H17N2O/h9H2/q+1
InChI_3D	1S/C8H16N2O/c1-10(2)5-3-7(4-6-10)8(9)11/h7H,3-6H2,1-2H3,(H-,9,11)/p+1
AuxInfo	1/5/N:7,8,2,3,4,5,6,1,9,10,11/E:(1,2)(3,4)(5,6)/F:m/E:m/CRV:10+1,11-1/rA:28nCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;;;s1;s4s5s7s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1275,3.3488,0;.7807,-2.281,0;0,2.0104,0;2.1086,-1.169,0;-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;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;.2882,-2.3674,0;1.1017,-2.6644,0;
Duplicates	CHEMBL104462
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104462.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104462.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104462.sdf