CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192636_t0 (106201)

Formula C₁₁H₁₄N₂O₂

MW 206.24

InChIKey SGPLAXFUDTWHRS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 3.0647

PSA 52.9

MR 63.1325

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.99137

PM7_Total_Energy_ev -2500.10133

PM7_Electronic_Energy_ev -14983.65474

PM7_Dipole_Debye 8.05799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 234.98

PM7_COSMO_Volue_cubic_ang 249.29

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 2.9489740193581255

OPENEYE_Name 1-(4-nitrophenyl)piperidine

SMILES c1cc(ccc1N2CCCCC2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)N1CCCCC1

InChI 1/C11H14N2O2/c14-13(15)11-6-4-10(5-7-11)12-8-2-1-3-9-12/h4-7H,1-3,8-9H2

InChI_3D 1S/C11H15N2O2/c14-13(15)11-6-4-10(5-7-11)12-8-2-1-3-9-12/h4-7H,1-3,8-9H2,(H,14,15)

AuxInfo 1/0/N:7,8,9,1,2,3,4,10,11,5,6,12,13,14,15/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:13.5/rA:29nCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s5s10s11;s6;s13;d13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,3.0104,0;0,5.0208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0208,0;-.866,6.5208,0;.866,6.5208,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;.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;1.3597,1.4149,0;

Duplicates ChEBI192636_t0;ChEBI192636_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192636_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192636_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192636_t0.sdf

Formula	C₁₁H₁₄N₂O₂
MW	206.24
InChIKey	SGPLAXFUDTWHRS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	3.0647
PSA	52.9
MR	63.1325
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.99137
PM7_Total_Energy_ev	-2500.10133
PM7_Electronic_Energy_ev	-14983.65474
PM7_Dipole_Debye	8.05799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	234.98
PM7_COSMO_Volue_cubic_ang	249.29
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	2.9489740193581255
OPENEYE_Name	1-(4-nitrophenyl)piperidine
SMILES	c1cc(ccc1N2CCCCC2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)N1CCCCC1
InChI	1/C11H14N2O2/c14-13(15)11-6-4-10(5-7-11)12-8-2-1-3-9-12/h4-7H,1-3,8-9H2
InChI_3D	1S/C11H15N2O2/c14-13(15)11-6-4-10(5-7-11)12-8-2-1-3-9-12/h4-7H,1-3,8-9H2,(H,14,15)
AuxInfo	1/0/N:7,8,9,1,2,3,4,10,11,5,6,12,13,14,15/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:13.5/rA:29nCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s5s10s11;s6;s13;d13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,3.0104,0;0,5.0208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0208,0;-.866,6.5208,0;.866,6.5208,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;.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;1.3597,1.4149,0;
Duplicates	ChEBI192636_t0;ChEBI192636_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192636_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192636_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192636_t0.sdf