CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111327_s0 (12326)

Formula C₁₂H₂₁N₂O

MW 209.31

InChIKey YMBOTRCLXUOKER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 0.6448

PSA 20.31

MR 65.2314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.2406

PM7_Total_Energy_ev -2417.96139

PM7_Electronic_Energy_ev -16417.51738

PM7_Dipole_Debye 9.29277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.233

PM7_LUMO_Energy_ev -3.851

PM7_COSMO_Area_square_ang 261.47

PM7_COSMO_Volue_cubic_ang 291.59

PM7_Electron_Affinity_ev 3.851

PM7_Ionization_Energy_ev 12.233

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -8.042

PM7_Electronigativity_ev 8.042

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 7.715791457885946

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

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

Canonical_SMILES CC(=O)N1CCC[C@H]1C#CC[N+](C)(C)C

InChI 1/C12H21N2O/c1-11(15)13-9-5-7-12(13)8-6-10-14(2,3)4/h12H,5,7,9-10H2,1-4H3/q+1

InChI_3D 1S/C12H21N2O/c1-11(15)13-9-5-7-12(13)8-6-10-14(2,3)4/h12H,5,7,9-10H2,1-4H3/q+1/t12-/m0/s1

AuxInfo 1/0/N:8,9,10,11,4,2,5,1,6,12,3,7,13,14,15/E:(2,3,4)/CRV:14+1/rA:36cCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s1s5;s3;;;;s2;s3s6s7;s9s10s11s12;d3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:2.9108,.2372,0;3.8236,-.1711,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;6.5621,-1.3961,0;6.0576,-.0749,0;5.241,-1.9006,0;4.7364,-.5794,0;.5008,1.5426,0;5.6493,-.9877,0;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;1.5638,1.3845,0;-.1182,3.4747,0;-.6169,2.6079,0;-.8009,3.2906,0;6.358,-1.8525,0;6.7663,-.9396,0;7.0185,-1.6002,0;6.514,-.2791,0;5.6012,.1293,0;6.2618,.3815,0;5.6974,-2.1047,0;4.7845,-1.6964,0;5.0368,-2.357,0;4.5323,-1.0358,0;4.9406,-.123,0;

Duplicates CHEMBL111327_s0;CHEMBL169112_m2_s0;CHEMBL321684;CHEMBL2111697

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111327_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111327_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111327_s0.sdf

Formula	C₁₂H₂₁N₂O
MW	209.31
InChIKey	YMBOTRCLXUOKER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	0.6448
PSA	20.31
MR	65.2314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.2406
PM7_Total_Energy_ev	-2417.96139
PM7_Electronic_Energy_ev	-16417.51738
PM7_Dipole_Debye	9.29277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.233
PM7_LUMO_Energy_ev	-3.851
PM7_COSMO_Area_square_ang	261.47
PM7_COSMO_Volue_cubic_ang	291.59
PM7_Electron_Affinity_ev	3.851
PM7_Ionization_Energy_ev	12.233
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-8.042
PM7_Electronigativity_ev	8.042
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	7.715791457885946
OPENEYE_Name	3-[(2~{S})-1-acetylpyrrolidin-2-yl]prop-2-ynyl-trimethyl-ammonium
SMILES	C(#CC[N+](C)(C)C)C1CCCN1C(=O)C
Canonical_SMILES	CC(=O)N1CCC[C@H]1C#CC[N+](C)(C)C
InChI	1/C12H21N2O/c1-11(15)13-9-5-7-12(13)8-6-10-14(2,3)4/h12H,5,7,9-10H2,1-4H3/q+1
InChI_3D	1S/C12H21N2O/c1-11(15)13-9-5-7-12(13)8-6-10-14(2,3)4/h12H,5,7,9-10H2,1-4H3/q+1/t12-/m0/s1
AuxInfo	1/0/N:8,9,10,11,4,2,5,1,6,12,3,7,13,14,15/E:(2,3,4)/CRV:14+1/rA:36cCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s1s5;s3;;;;s2;s3s6s7;s9s10s11s12;d3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:2.9108,.2372,0;3.8236,-.1711,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;6.5621,-1.3961,0;6.0576,-.0749,0;5.241,-1.9006,0;4.7364,-.5794,0;.5008,1.5426,0;5.6493,-.9877,0;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;1.5638,1.3845,0;-.1182,3.4747,0;-.6169,2.6079,0;-.8009,3.2906,0;6.358,-1.8525,0;6.7663,-.9396,0;7.0185,-1.6002,0;6.514,-.2791,0;5.6012,.1293,0;6.2618,.3815,0;5.6974,-2.1047,0;4.7845,-1.6964,0;5.0368,-2.357,0;4.5323,-1.0358,0;4.9406,-.123,0;
Duplicates	CHEMBL111327_s0;CHEMBL169112_m2_s0;CHEMBL321684;CHEMBL2111697
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111327_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111327_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111327_s0.sdf