CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107713_p7 (8253)

Formula C₁₄H₂₅N₂O₂

MW 253.36

InChIKey HLUZMEYMWCEXTQ-AKIPJQKUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 5

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 2.82

logP 0.4717

PSA 33.98

MR 78.1367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.0133

PM7_Total_Energy_ev -3013.17992

PM7_Electronic_Energy_ev -22822.34131

PM7_Dipole_Debye 13.13377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.203

PM7_LUMO_Energy_ev -4.048

PM7_COSMO_Area_square_ang 295.89

PM7_COSMO_Volue_cubic_ang 358.32

PM7_Electron_Affinity_ev 4.048

PM7_Ionization_Energy_ev 12.203

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -8.1255

PM7_Electronigativity_ev 8.1255

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 8.096106713672594

OPENEYE_Name 3-[(2~{S})-1-~{tert}-butoxycarbonylpyrrolidin-2-yl]prop-2-ynyl-dimethyl-ammonium

SMILES C(#CC[NH+](C)C)C1CCCN1C(=O)OC(C)(C)C

Canonical_SMILES C[NH+](CC#C[C@@H]1CCCN1C(=O)OC(C)(C)C)C

InChI 1/C14H24N2O2/c1-14(2,3)18-13(17)16-11-7-9-12(16)8-6-10-15(4)5/h12H,7,9-11H2,1-5H3/p+1/fC14H25N2O2/h15H/q+1

InChI_3D 1S/C14H24N2O2/c1-14(2,3)18-13(17)16-11-7-9-12(16)8-6-10-15(4)5/h12H,7,9-11H2,1-5H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:8,9,10,11,12,2,4,1,5,13,6,7,3,14,16,15,17,18/E:(1,2,3)(4,5)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s1s5;;;;;;s2;s8s9s10;s3s6s7;s11s12s13;d3;s3s14;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;/rC:1.8142,1.8173,0;2.3151,2.6828,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3706,5.0413,0;.631,4.0428,0;-1.369,4.0397,0;2.4515,4.9147,0;3.8179,5.2793,0;2.8161,3.5483,0;-.369,4.0413,0;.5008,1.5426,0;3.317,4.4138,0;1.3645,3.0439,0;-.3675,3.0413,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.1294,5.042,0;-.8706,5.0405,0;-.3713,5.5413,0;.6302,4.5428,0;.6317,3.5428,0;1.131,4.0436,0;-1.3683,3.5397,0;-1.3698,4.5397,0;-1.869,4.039,0;2.201,4.4819,0;2.702,5.3474,0;2.0187,5.1652,0;3.3852,5.5297,0;4.2507,5.0288,0;4.0684,5.712,0;2.3833,3.7987,0;3.2488,3.2978,0;3.7497,4.1633,0;

Duplicates CHEMBL107713_p7;CHEMBL2111695_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107713_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107713_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107713_p7.sdf

Formula	C₁₄H₂₅N₂O₂
MW	253.36
InChIKey	HLUZMEYMWCEXTQ-AKIPJQKUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	5
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	2.82
logP	0.4717
PSA	33.98
MR	78.1367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.0133
PM7_Total_Energy_ev	-3013.17992
PM7_Electronic_Energy_ev	-22822.34131
PM7_Dipole_Debye	13.13377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.203
PM7_LUMO_Energy_ev	-4.048
PM7_COSMO_Area_square_ang	295.89
PM7_COSMO_Volue_cubic_ang	358.32
PM7_Electron_Affinity_ev	4.048
PM7_Ionization_Energy_ev	12.203
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-8.1255
PM7_Electronigativity_ev	8.1255
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	8.096106713672594
OPENEYE_Name	3-[(2~{S})-1-~{tert}-butoxycarbonylpyrrolidin-2-yl]prop-2-ynyl-dimethyl-ammonium
SMILES	C(#CC[NH+](C)C)C1CCCN1C(=O)OC(C)(C)C
Canonical_SMILES	C[NH+](CC#C[C@@H]1CCCN1C(=O)OC(C)(C)C)C
InChI	1/C14H24N2O2/c1-14(2,3)18-13(17)16-11-7-9-12(16)8-6-10-15(4)5/h12H,7,9-11H2,1-5H3/p+1/fC14H25N2O2/h15H/q+1
InChI_3D	1S/C14H24N2O2/c1-14(2,3)18-13(17)16-11-7-9-12(16)8-6-10-15(4)5/h12H,7,9-11H2,1-5H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:8,9,10,11,12,2,4,1,5,13,6,7,3,14,16,15,17,18/E:(1,2,3)(4,5)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s1s5;;;;;;s2;s8s9s10;s3s6s7;s11s12s13;d3;s3s14;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;/rC:1.8142,1.8173,0;2.3151,2.6828,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3706,5.0413,0;.631,4.0428,0;-1.369,4.0397,0;2.4515,4.9147,0;3.8179,5.2793,0;2.8161,3.5483,0;-.369,4.0413,0;.5008,1.5426,0;3.317,4.4138,0;1.3645,3.0439,0;-.3675,3.0413,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.1294,5.042,0;-.8706,5.0405,0;-.3713,5.5413,0;.6302,4.5428,0;.6317,3.5428,0;1.131,4.0436,0;-1.3683,3.5397,0;-1.3698,4.5397,0;-1.869,4.039,0;2.201,4.4819,0;2.702,5.3474,0;2.0187,5.1652,0;3.3852,5.5297,0;4.2507,5.0288,0;4.0684,5.712,0;2.3833,3.7987,0;3.2488,3.2978,0;3.7497,4.1633,0;
Duplicates	CHEMBL107713_p7;CHEMBL2111695_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107713_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107713_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107713_p7.sdf