CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191071_p7 (104933)

Formula C₁₃H₁₉N₂O₂

MW 235.31

InChIKey WWGUAFRTAYMNHU-CYUPHGOINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.5987

PSA 54.94

MR 70.2911

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.48634

PM7_Total_Energy_ev -2809.98235

PM7_Electronic_Energy_ev -18780.00576

PM7_Dipole_Debye 18.1187

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.77

PM7_LUMO_Energy_ev -3.513

PM7_COSMO_Area_square_ang 273.87

PM7_COSMO_Volue_cubic_ang 293.69

PM7_Electron_Affinity_ev 3.513

PM7_Ionization_Energy_ev 11.77

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -7.6415

PM7_Electronigativity_ev 7.6415

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 7.071881100884099

OPENEYE_Name benzyl ~{N}-piperidin-1-ium-4-ylcarbamate

SMILES c1ccc(cc1)COC(=O)NC2CC[NH2+]CC2

Canonical_SMILES O=C(NC1CC[NH2+]CC1)OCc1ccccc1

InChI 1/C13H18N2O2/c16-13(15-12-6-8-14-9-7-12)17-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2,(H,15,16)/p+1/fC13H19N2O2/h14-15H/q+1

InChI_3D 1S/C13H18N2O2/c16-13(15-12-6-8-14-9-7-12)17-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2,(H,15,16)/p+1

AuxInfo 1/1/N:1,2,3,4,5,8,9,10,11,13,6,12,7,14,15,16,17/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8s9;s6;s10s11;s7s12;d7;s7s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s14;/rC:.0474,-6.8149,0;-.5969,-6.0501,0;1.0329,-6.6451,0;-.2522,-5.1058,0;1.3776,-5.7008,0;.7368,-4.9264,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.0798,-3.9871,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;1.4227,-3.0477,0;-.1241,-7.2846,0;-1.0892,-6.1371,0;1.3534,-7.0289,0;-.5743,-4.7235,0;1.8704,-5.6159,0;-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;.6101,-3.8156,0;1.5494,-4.1585,0;-.3221,2.3928,0;1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates ChEBI191071_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191071_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191071_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191071_p7.sdf

Formula	C₁₃H₁₉N₂O₂
MW	235.31
InChIKey	WWGUAFRTAYMNHU-CYUPHGOINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.5987
PSA	54.94
MR	70.2911
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.48634
PM7_Total_Energy_ev	-2809.98235
PM7_Electronic_Energy_ev	-18780.00576
PM7_Dipole_Debye	18.1187
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.77
PM7_LUMO_Energy_ev	-3.513
PM7_COSMO_Area_square_ang	273.87
PM7_COSMO_Volue_cubic_ang	293.69
PM7_Electron_Affinity_ev	3.513
PM7_Ionization_Energy_ev	11.77
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-7.6415
PM7_Electronigativity_ev	7.6415
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	7.071881100884099
OPENEYE_Name	benzyl ~{N}-piperidin-1-ium-4-ylcarbamate
SMILES	c1ccc(cc1)COC(=O)NC2CC[NH2+]CC2
Canonical_SMILES	O=C(NC1CC[NH2+]CC1)OCc1ccccc1
InChI	1/C13H18N2O2/c16-13(15-12-6-8-14-9-7-12)17-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2,(H,15,16)/p+1/fC13H19N2O2/h14-15H/q+1
InChI_3D	1S/C13H18N2O2/c16-13(15-12-6-8-14-9-7-12)17-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2,(H,15,16)/p+1
AuxInfo	1/1/N:1,2,3,4,5,8,9,10,11,13,6,12,7,14,15,16,17/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8s9;s6;s10s11;s7s12;d7;s7s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s14;/rC:.0474,-6.8149,0;-.5969,-6.0501,0;1.0329,-6.6451,0;-.2522,-5.1058,0;1.3776,-5.7008,0;.7368,-4.9264,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.0798,-3.9871,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;1.4227,-3.0477,0;-.1241,-7.2846,0;-1.0892,-6.1371,0;1.3534,-7.0289,0;-.5743,-4.7235,0;1.8704,-5.6159,0;-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;.6101,-3.8156,0;1.5494,-4.1585,0;-.3221,2.3928,0;1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	ChEBI191071_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191071_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191071_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191071_p7.sdf