CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5757_s0 (2472)

Formula C₈H₁₅NO₂

MW 157.21

InChIKey XULZWQRXYTVUTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP 0.6587

PSA 37.3

MR 48.0958

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.75269

PM7_Total_Energy_ev -1961.05454

PM7_Electronic_Energy_ev -11333.04537

PM7_Dipole_Debye 13.04307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 185.26

PM7_COSMO_Volue_cubic_ang 204.99

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -4.485

PM7_Electronigativity_ev 4.485

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 2.3726380042462845

OPENEYE_Name (2~{R})-1,1-dimethylpiperidin-1-ium-2-carboxylate

SMILES C(=O)(C1CCCC[N+]1(C)C)[O-]

Canonical_SMILES OC(=O)[C@H]1CCCC[N+]1(C)C

InChI 1/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3

InChI_3D 1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3/p+1/t7-/m1/s1

AuxInfo 1/0/N:7,8,2,3,4,5,6,1,9,10,11/E:(1,2)(10,11)/CRV:9+1,10-1/rA:26cCCCCCCCCN+O-OHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;;;s5s6s7s8;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.1275,3.3488,0;0,2.0104,0;3.2346,1.9602,0;2.9305,.2551,0;.321,-.3833,0;-.321,-.3833,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;

Duplicates ChEBI5757_s0;ChEBI157781

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5757_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5757_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5757_s0.sdf

Formula	C₈H₁₅NO₂
MW	157.21
InChIKey	XULZWQRXYTVUTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	0.6587
PSA	37.3
MR	48.0958
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.75269
PM7_Total_Energy_ev	-1961.05454
PM7_Electronic_Energy_ev	-11333.04537
PM7_Dipole_Debye	13.04307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	185.26
PM7_COSMO_Volue_cubic_ang	204.99
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-4.485
PM7_Electronigativity_ev	4.485
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	2.3726380042462845
OPENEYE_Name	(2~{R})-1,1-dimethylpiperidin-1-ium-2-carboxylate
SMILES	C(=O)(C1CCCC[N+]1(C)C)[O-]
Canonical_SMILES	OC(=O)[C@H]1CCCC[N+]1(C)C
InChI	1/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3
InChI_3D	1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3/p+1/t7-/m1/s1
AuxInfo	1/0/N:7,8,2,3,4,5,6,1,9,10,11/E:(1,2)(10,11)/CRV:9+1,10-1/rA:26cCCCCCCCCN+O-OHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;;;s5s6s7s8;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.1275,3.3488,0;0,2.0104,0;3.2346,1.9602,0;2.9305,.2551,0;.321,-.3833,0;-.321,-.3833,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;
Duplicates	ChEBI5757_s0;ChEBI157781
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5757_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5757_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5757_s0.sdf