CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191071_p0 (104932)

Formula C₁₃H₁₈N₂O₂

MW 234.3

InChIKey WWGUAFRTAYMNHU-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.3845

PSA 50.36

MR 69.3284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.0717

PM7_Total_Energy_ev -2802.85317

PM7_Electronic_Energy_ev -18228.51251

PM7_Dipole_Debye 3.52099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -0.131

PM7_COSMO_Area_square_ang 277.59

PM7_COSMO_Volue_cubic_ang 293.84

PM7_Electron_Affinity_ev 0.131

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 9.011

PM7_Global_Hardness_ev 4.5055

PM7_Global_Softness_ev 0.2219509488403063

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -1.126375

PM7_Electrophilicity_ev 2.385654450116524

OPENEYE_Name benzyl ~{N}-(4-piperidyl)carbamate

SMILES c1ccc(cc1)COC(=O)NC2CCNCC2

Canonical_SMILES O=C(NC1CCNCC1)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)/f/h15H

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)

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:35nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;1.6161,-1.2553,0;

Duplicates ChEBI191071_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191071_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191071_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191071_p0.sdf

Formula	C₁₃H₁₈N₂O₂
MW	234.3
InChIKey	WWGUAFRTAYMNHU-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.3845
PSA	50.36
MR	69.3284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.0717
PM7_Total_Energy_ev	-2802.85317
PM7_Electronic_Energy_ev	-18228.51251
PM7_Dipole_Debye	3.52099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-0.131
PM7_COSMO_Area_square_ang	277.59
PM7_COSMO_Volue_cubic_ang	293.84
PM7_Electron_Affinity_ev	0.131
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	9.011
PM7_Global_Hardness_ev	4.5055
PM7_Global_Softness_ev	0.2219509488403063
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-1.126375
PM7_Electrophilicity_ev	2.385654450116524
OPENEYE_Name	benzyl ~{N}-(4-piperidyl)carbamate
SMILES	c1ccc(cc1)COC(=O)NC2CCNCC2
Canonical_SMILES	O=C(NC1CCNCC1)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)/f/h15H
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)
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:35nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;1.6161,-1.2553,0;
Duplicates	ChEBI191071_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191071_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191071_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191071_p0.sdf