CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108411_p7 (8994)

Formula C₁₁H₁₉N₂O

MW 195.28

InChIKey CPIUMVHVTRAEHA-CKRRNRGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP -0.9169

PSA 24.75

MR 62.2037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.20718

PM7_Total_Energy_ev -2268.10986

PM7_Electronic_Energy_ev -14951.8564

PM7_Dipole_Debye 5.5796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.867

PM7_LUMO_Energy_ev -3.603

PM7_COSMO_Area_square_ang 242.6

PM7_COSMO_Volue_cubic_ang 266.17

PM7_Electron_Affinity_ev 3.603

PM7_Ionization_Energy_ev 12.867

PM7_Energy_Gap_ev 9.264

PM7_Global_Hardness_ev 4.632

PM7_Global_Softness_ev 0.2158894645941278

PM7_Chemical_Potential_ev -8.235

PM7_Electronigativity_ev 8.235

PM7_Back_Donation_Energy_ev -1.158

PM7_Electrophilicity_ev 7.320296308290155

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

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

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

InChI 1/C11H18N2O/c1-10(14)13-9-5-7-11(13)6-4-8-12(2)3/h11H,5,7-9H2,1-3H3/p+1/fC11H19N2O/h12H/q+1

InChI_3D 1S/C11H18N2O/c1-10(14)13-9-5-7-11(13)6-4-8-12(2)3/h11H,5,7-9H2,1-3H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:8,9,10,2,4,1,5,11,6,3,7,13,12,14/E:(2,3)/F:m/E:m/rA:33cCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s1s5;s3;;;s2;s3s6s7;s9s10s11;d3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;/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;-.3675,3.0413,0;2.4515,4.9147,0;3.8179,5.2793,0;2.8161,3.5483,0;.5008,1.5426,0;3.317,4.4138,0;1.3645,3.0439,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.1182,3.4747,0;-.6169,2.6079,0;-.8009,3.2906,0;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 CHEMBL108411_p7;CHEMBL323032_s0_p7;CHEMBL2111698_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108411_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108411_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108411_p7.sdf

Formula	C₁₁H₁₉N₂O
MW	195.28
InChIKey	CPIUMVHVTRAEHA-CKRRNRGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	-0.9169
PSA	24.75
MR	62.2037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.20718
PM7_Total_Energy_ev	-2268.10986
PM7_Electronic_Energy_ev	-14951.8564
PM7_Dipole_Debye	5.5796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.867
PM7_LUMO_Energy_ev	-3.603
PM7_COSMO_Area_square_ang	242.6
PM7_COSMO_Volue_cubic_ang	266.17
PM7_Electron_Affinity_ev	3.603
PM7_Ionization_Energy_ev	12.867
PM7_Energy_Gap_ev	9.264
PM7_Global_Hardness_ev	4.632
PM7_Global_Softness_ev	0.2158894645941278
PM7_Chemical_Potential_ev	-8.235
PM7_Electronigativity_ev	8.235
PM7_Back_Donation_Energy_ev	-1.158
PM7_Electrophilicity_ev	7.320296308290155
OPENEYE_Name	3-[(2~{S})-1-acetylpyrrolidin-2-yl]prop-2-ynyl-dimethyl-ammonium
SMILES	C(#CC[NH+](C)C)C1CCCN1C(=O)C
Canonical_SMILES	C[NH+](CC#C[C@@H]1CCCN1C(=O)C)C
InChI	1/C11H18N2O/c1-10(14)13-9-5-7-11(13)6-4-8-12(2)3/h11H,5,7-9H2,1-3H3/p+1/fC11H19N2O/h12H/q+1
InChI_3D	1S/C11H18N2O/c1-10(14)13-9-5-7-11(13)6-4-8-12(2)3/h11H,5,7-9H2,1-3H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:8,9,10,2,4,1,5,11,6,3,7,13,12,14/E:(2,3)/F:m/E:m/rA:33cCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s1s5;s3;;;s2;s3s6s7;s9s10s11;d3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;/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;-.3675,3.0413,0;2.4515,4.9147,0;3.8179,5.2793,0;2.8161,3.5483,0;.5008,1.5426,0;3.317,4.4138,0;1.3645,3.0439,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.1182,3.4747,0;-.6169,2.6079,0;-.8009,3.2906,0;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	CHEMBL108411_p7;CHEMBL323032_s0_p7;CHEMBL2111698_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108411_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108411_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108411_p7.sdf