CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187499_p7 (2529421)

Formula C₁₁H₂₁N₂O₂

MW 213.3

InChIKey LGVWUDVZXPVUMU-PNZSQUHPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 1.6993

PSA 46.15

MR 66.6674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.06474

PM7_Total_Energy_ev -2591.69488

PM7_Electronic_Energy_ev -17834.75976

PM7_Dipole_Debye 16.91072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.8

PM7_LUMO_Energy_ev -3.793

PM7_COSMO_Area_square_ang 244.32

PM7_COSMO_Volue_cubic_ang 274.09

PM7_Electron_Affinity_ev 3.793

PM7_Ionization_Energy_ev 11.8

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -7.7965

PM7_Electronigativity_ev 7.7965

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 7.5915339390533285

OPENEYE_Name methyl 3-aza-9-azoniaspiro[5.5]undecane-3-carboxylate

SMILES C(=O)(N1CCC2(CC[NH2+]CC2)CC1)OC

Canonical_SMILES COC(=O)N1CCC2(CC1)CC[NH2+]CC2

InChI 1/C11H20N2O2/c1-15-10(14)13-8-4-11(5-9-13)2-6-12-7-3-11/h12H,2-9H2,1H3/p+1/fC11H21N2O2/h12H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:36nCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHH/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;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;.3843,.3198,0;.3814,-.3233,0;

Duplicates CHEMBL5187499_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187499_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187499_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187499_p7.sdf

Formula	C₁₁H₂₁N₂O₂
MW	213.3
InChIKey	LGVWUDVZXPVUMU-PNZSQUHPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	1.6993
PSA	46.15
MR	66.6674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.06474
PM7_Total_Energy_ev	-2591.69488
PM7_Electronic_Energy_ev	-17834.75976
PM7_Dipole_Debye	16.91072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.8
PM7_LUMO_Energy_ev	-3.793
PM7_COSMO_Area_square_ang	244.32
PM7_COSMO_Volue_cubic_ang	274.09
PM7_Electron_Affinity_ev	3.793
PM7_Ionization_Energy_ev	11.8
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-7.7965
PM7_Electronigativity_ev	7.7965
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	7.5915339390533285
OPENEYE_Name	methyl 3-aza-9-azoniaspiro[5.5]undecane-3-carboxylate
SMILES	C(=O)(N1CCC2(CC[NH2+]CC2)CC1)OC
Canonical_SMILES	COC(=O)N1CCC2(CC1)CC[NH2+]CC2
InChI	1/C11H20N2O2/c1-15-10(14)13-8-4-11(5-9-13)2-6-12-7-3-11/h12H,2-9H2,1H3/p+1/fC11H21N2O2/h12H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:36nCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHH/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;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;.3843,.3198,0;.3814,-.3233,0;
Duplicates	CHEMBL5187499_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187499_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187499_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187499_p7.sdf