CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187499_p0 (2529420)

Formula C₁₁H₂₀N₂O₂

MW 212.29

InChIKey LGVWUDVZXPVUMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 1.4851

PSA 41.57

MR 65.7047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.53849

PM7_Total_Energy_ev -2584.61399

PM7_Electronic_Energy_ev -17281.92748

PM7_Dipole_Debye 1.73808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev 1.034

PM7_COSMO_Area_square_ang 243.45

PM7_COSMO_Volue_cubic_ang 268.46

PM7_Electron_Affinity_ev -1.034

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 10.061

PM7_Global_Hardness_ev 5.0305

PM7_Global_Softness_ev 0.19878739687903788

PM7_Chemical_Potential_ev -3.9965

PM7_Electronigativity_ev 3.9965

PM7_Back_Donation_Energy_ev -1.257625

PM7_Electrophilicity_ev 1.5875173690488023

OPENEYE_Name methyl 3,9-diazaspiro[5.5]undecane-3-carboxylate

SMILES C(=O)(N1CCC2(CCNCC2)CC1)OC

Canonical_SMILES COC(=O)N1CCC2(CC1)CCNCC2

InChI 1/C11H20N2O2/c1-15-10(14)13-8-4-11(5-9-13)2-6-12-7-3-11/h12H,2-9H2,1H3

InChI_3D 1S/C11H20N2O2/c1-15-10(14)13-8-4-11(5-9-13)2-6-12-7-3-11/h12H,2-9H2,1H3

AuxInfo 1/0/N:11,2,3,4,5,6,7,8,9,1,10,12,13,14,15/E:(2,3)(4,5)(6,7)(8,9)/rA:35nCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4;s5;s2s3s4s5;;s6s7;s1s8s9;d1;s1s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;/rC:-5.0306,.0046,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;-6.5294,-.8635,0;;-4.0306,.006,0;-5.5318,.8699,0;-5.5294,-.8621,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;-6.5287,-1.3635,0;-6.5301,-.3635,0;-7.0294,-.8642,0;.5,-.0023,0;

Duplicates CHEMBL5187499_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187499_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187499_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187499_p0.sdf

Formula	C₁₁H₂₀N₂O₂
MW	212.29
InChIKey	LGVWUDVZXPVUMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	1.4851
PSA	41.57
MR	65.7047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.53849
PM7_Total_Energy_ev	-2584.61399
PM7_Electronic_Energy_ev	-17281.92748
PM7_Dipole_Debye	1.73808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	1.034
PM7_COSMO_Area_square_ang	243.45
PM7_COSMO_Volue_cubic_ang	268.46
PM7_Electron_Affinity_ev	-1.034
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	10.061
PM7_Global_Hardness_ev	5.0305
PM7_Global_Softness_ev	0.19878739687903788
PM7_Chemical_Potential_ev	-3.9965
PM7_Electronigativity_ev	3.9965
PM7_Back_Donation_Energy_ev	-1.257625
PM7_Electrophilicity_ev	1.5875173690488023
OPENEYE_Name	methyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILES	C(=O)(N1CCC2(CCNCC2)CC1)OC
Canonical_SMILES	COC(=O)N1CCC2(CC1)CCNCC2
InChI	1/C11H20N2O2/c1-15-10(14)13-8-4-11(5-9-13)2-6-12-7-3-11/h12H,2-9H2,1H3
InChI_3D	1S/C11H20N2O2/c1-15-10(14)13-8-4-11(5-9-13)2-6-12-7-3-11/h12H,2-9H2,1H3
AuxInfo	1/0/N:11,2,3,4,5,6,7,8,9,1,10,12,13,14,15/E:(2,3)(4,5)(6,7)(8,9)/rA:35nCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4;s5;s2s3s4s5;;s6s7;s1s8s9;d1;s1s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;/rC:-5.0306,.0046,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;-6.5294,-.8635,0;;-4.0306,.006,0;-5.5318,.8699,0;-5.5294,-.8621,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;-6.5287,-1.3635,0;-6.5301,-.3635,0;-7.0294,-.8642,0;.5,-.0023,0;
Duplicates	CHEMBL5187499_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187499_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187499_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187499_p0.sdf