CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100406_s0_p7 (430)

Formula C₁₇H₂₃N₂O

MW 271.38

InChIKey WQWPUTDMTVRSDR-VFOJGGBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

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 3

logP 2.4573

PSA 24.75

MR 86.3957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.19619

PM7_Total_Energy_ev -3058.61402

PM7_Electronic_Energy_ev -23063.88593

PM7_Dipole_Debye 10.17558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.16

PM7_LUMO_Energy_ev -3.516

PM7_COSMO_Area_square_ang 318.12

PM7_COSMO_Volue_cubic_ang 359.35

PM7_Electron_Affinity_ev 3.516

PM7_Ionization_Energy_ev 12.16

PM7_Energy_Gap_ev 8.644

PM7_Global_Hardness_ev 4.322

PM7_Global_Softness_ev 0.23137436372049977

PM7_Chemical_Potential_ev -7.838

PM7_Electronigativity_ev 7.838

PM7_Back_Donation_Energy_ev -1.0805

PM7_Electrophilicity_ev 7.107154558074965

OPENEYE_Name ~{N}-methyl-~{N}-[(1~{R})-1-phenyl-4-pyrrolidin-1-ium-1-yl-but-2-ynyl]acetamide

SMILES C(#CC(c1ccccc1)N(C(=O)C)C)C[NH+]2CCCC2

Canonical_SMILES CN([C@H](c1ccccc1)C#CC[NH+]1CCCC1)C(=O)C

InChI 1/C17H22N2O/c1-15(20)18(2)17(16-9-4-3-5-10-16)11-8-14-19-12-6-7-13-19/h3-5,9-10,17H,6-7,12-14H2,1-2H3/p+1/fC17H23N2O/h19H/q+1

InChI_3D 1S/C17H22N2O/c1-15(20)18(2)17(16-9-4-3-5-10-16)11-8-14-19-12-6-7-13-19/h3-5,9-10,17H,6-7,12-14H2,1-2H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:14,15,3,4,5,10,11,1,6,7,2,12,13,16,9,8,17,19,18,20/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s9;;s1;s2s8;s12s13s16;s9s15s17;d9;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;/rC:-1.3437,3.5823,0;-2.0145,4.3239,0;-4.918,3.0464,0;-3.9671,2.7367,0;-5.1309,4.0236,0;-3.2216,3.4109,0;-4.3853,4.6978,0;-3.4269,4.3949,0;-2.1536,6.7141,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.4119,7.3848,0;-.9918,5.4294,0;-.673,2.8406,0;-2.6852,5.0656,0;.5008,1.5426,0;-1.9435,5.7364,0;-3.1053,7.021,0;-5.2889,2.7111,0;-3.8628,2.2477,0;-5.607,4.1763,0;-2.7462,3.2561,0;-4.4918,5.1863,0;.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;1.7697,.7476,0;-1.7472,7.7557,0;-1.0765,7.014,0;-1.041,7.7202,0;-.8383,5.9053,0;-1.1453,4.9536,0;-.5159,5.2759,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.0206,5.4365,0;.835,1.9145,0;

Duplicates CHEMBL100406_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p7.sdf

Formula	C₁₇H₂₃N₂O
MW	271.38
InChIKey	WQWPUTDMTVRSDR-VFOJGGBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
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	3
logP	2.4573
PSA	24.75
MR	86.3957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.19619
PM7_Total_Energy_ev	-3058.61402
PM7_Electronic_Energy_ev	-23063.88593
PM7_Dipole_Debye	10.17558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.16
PM7_LUMO_Energy_ev	-3.516
PM7_COSMO_Area_square_ang	318.12
PM7_COSMO_Volue_cubic_ang	359.35
PM7_Electron_Affinity_ev	3.516
PM7_Ionization_Energy_ev	12.16
PM7_Energy_Gap_ev	8.644
PM7_Global_Hardness_ev	4.322
PM7_Global_Softness_ev	0.23137436372049977
PM7_Chemical_Potential_ev	-7.838
PM7_Electronigativity_ev	7.838
PM7_Back_Donation_Energy_ev	-1.0805
PM7_Electrophilicity_ev	7.107154558074965
OPENEYE_Name	~{N}-methyl-~{N}-[(1~{R})-1-phenyl-4-pyrrolidin-1-ium-1-yl-but-2-ynyl]acetamide
SMILES	C(#CC(c1ccccc1)N(C(=O)C)C)C[NH+]2CCCC2
Canonical_SMILES	CN([C@H](c1ccccc1)C#CC[NH+]1CCCC1)C(=O)C
InChI	1/C17H22N2O/c1-15(20)18(2)17(16-9-4-3-5-10-16)11-8-14-19-12-6-7-13-19/h3-5,9-10,17H,6-7,12-14H2,1-2H3/p+1/fC17H23N2O/h19H/q+1
InChI_3D	1S/C17H22N2O/c1-15(20)18(2)17(16-9-4-3-5-10-16)11-8-14-19-12-6-7-13-19/h3-5,9-10,17H,6-7,12-14H2,1-2H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:14,15,3,4,5,10,11,1,6,7,2,12,13,16,9,8,17,19,18,20/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s9;;s1;s2s8;s12s13s16;s9s15s17;d9;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;/rC:-1.3437,3.5823,0;-2.0145,4.3239,0;-4.918,3.0464,0;-3.9671,2.7367,0;-5.1309,4.0236,0;-3.2216,3.4109,0;-4.3853,4.6978,0;-3.4269,4.3949,0;-2.1536,6.7141,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.4119,7.3848,0;-.9918,5.4294,0;-.673,2.8406,0;-2.6852,5.0656,0;.5008,1.5426,0;-1.9435,5.7364,0;-3.1053,7.021,0;-5.2889,2.7111,0;-3.8628,2.2477,0;-5.607,4.1763,0;-2.7462,3.2561,0;-4.4918,5.1863,0;.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;1.7697,.7476,0;-1.7472,7.7557,0;-1.0765,7.014,0;-1.041,7.7202,0;-.8383,5.9053,0;-1.1453,4.9536,0;-.5159,5.2759,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.0206,5.4365,0;.835,1.9145,0;
Duplicates	CHEMBL100406_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p7.sdf