CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111087_p7 (12032)

Formula C₁₃H₂₁N₂O₂

MW 237.32

InChIKey OPAUHIRZERWWPD-SMDSHRESNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 1.4064

PSA 33.98

MR 74.7977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.16008

PM7_Total_Energy_ev -2835.76806

PM7_Electronic_Energy_ev -19886.7736

PM7_Dipole_Debye 11.03305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.285

PM7_LUMO_Energy_ev -3.859

PM7_COSMO_Area_square_ang 275.06

PM7_COSMO_Volue_cubic_ang 315.46

PM7_Electron_Affinity_ev 3.859

PM7_Ionization_Energy_ev 12.285

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -8.072

PM7_Electronigativity_ev 8.072

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 7.732872537384287

OPENEYE_Name methyl (2~{S})-2-(3-pyrrolidin-1-ium-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate

SMILES C(#CC[NH+]1CCCC1)C2CCCN2C(=O)OC

Canonical_SMILES COC(=O)N1CCC[C@H]1C#CC[NH+]1CCCC1

InChI 1/C13H20N2O2/c1-17-13(16)15-11-5-7-12(15)6-4-10-14-8-2-3-9-14/h12H,2-3,5,7-11H2,1H3/p+1/fC13H21N2O2/h14H/q+1

InChI_3D 1S/C13H20N2O2/c1-17-13(16)15-11-5-7-12(15)6-4-10-14-8-2-3-9-14/h12H,2-3,5,7-11H2,1H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:12,4,5,2,6,1,7,9,10,13,8,11,3,15,14,16,17/E:(2,3)(8,9)/F:m/E:m/rA:38cCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;;s2;s3s8s11;s9s10s13;d3;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s15;/rC:-2.0145,4.3239,0;-1.3437,3.5823,0;-.2073,5.1256,0;;1.0015,0,0;-3.1896,6.6072,0;-3.496,5.6537,0;-2.1897,6.6078,0;-.3065,.9518,0;1.3133,.9518,0;-2.6852,5.0656,0;.3201,6.7754,0;-.673,2.8406,0;-1.8742,5.6584,0;.5008,1.5426,0;.0053,4.1484,0;.5327,5.7982,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.6789,6.71,0;-3.1381,7.1045,0;-3.7453,5.2203,0;-3.9533,5.8559,0;-2.2432,7.1049,0;-1.7011,6.714,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.0192,4.6936,0;.8087,6.8817,0;-.1685,6.6691,0;.2138,7.264,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates CHEMBL111087_p7;CHEMBL2111696_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111087_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111087_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111087_p7.sdf

Formula	C₁₃H₂₁N₂O₂
MW	237.32
InChIKey	OPAUHIRZERWWPD-SMDSHRESNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	1.4064
PSA	33.98
MR	74.7977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.16008
PM7_Total_Energy_ev	-2835.76806
PM7_Electronic_Energy_ev	-19886.7736
PM7_Dipole_Debye	11.03305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.285
PM7_LUMO_Energy_ev	-3.859
PM7_COSMO_Area_square_ang	275.06
PM7_COSMO_Volue_cubic_ang	315.46
PM7_Electron_Affinity_ev	3.859
PM7_Ionization_Energy_ev	12.285
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-8.072
PM7_Electronigativity_ev	8.072
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	7.732872537384287
OPENEYE_Name	methyl (2~{S})-2-(3-pyrrolidin-1-ium-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
SMILES	C(#CC[NH+]1CCCC1)C2CCCN2C(=O)OC
Canonical_SMILES	COC(=O)N1CCC[C@H]1C#CC[NH+]1CCCC1
InChI	1/C13H20N2O2/c1-17-13(16)15-11-5-7-12(15)6-4-10-14-8-2-3-9-14/h12H,2-3,5,7-11H2,1H3/p+1/fC13H21N2O2/h14H/q+1
InChI_3D	1S/C13H20N2O2/c1-17-13(16)15-11-5-7-12(15)6-4-10-14-8-2-3-9-14/h12H,2-3,5,7-11H2,1H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:12,4,5,2,6,1,7,9,10,13,8,11,3,15,14,16,17/E:(2,3)(8,9)/F:m/E:m/rA:38cCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;;s2;s3s8s11;s9s10s13;d3;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s15;/rC:-2.0145,4.3239,0;-1.3437,3.5823,0;-.2073,5.1256,0;;1.0015,0,0;-3.1896,6.6072,0;-3.496,5.6537,0;-2.1897,6.6078,0;-.3065,.9518,0;1.3133,.9518,0;-2.6852,5.0656,0;.3201,6.7754,0;-.673,2.8406,0;-1.8742,5.6584,0;.5008,1.5426,0;.0053,4.1484,0;.5327,5.7982,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.6789,6.71,0;-3.1381,7.1045,0;-3.7453,5.2203,0;-3.9533,5.8559,0;-2.2432,7.1049,0;-1.7011,6.714,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.0192,4.6936,0;.8087,6.8817,0;-.1685,6.6691,0;.2138,7.264,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	CHEMBL111087_p7;CHEMBL2111696_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111087_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111087_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111087_p7.sdf