CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107456_s0_p7 (7956)

Formula C₁₄H₂₃N₂O

MW 235.35

InChIKey DSPDJPFEBQTXDO-QBCTXHHUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 41

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 2.23

logP 1.5766

PSA 24.75

MR 78.1307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.75591

PM7_Total_Energy_ev -2690.87939

PM7_Electronic_Energy_ev -19513.10024

PM7_Dipole_Debye 9.0404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.22

PM7_LUMO_Energy_ev -3.599

PM7_COSMO_Area_square_ang 281.8

PM7_COSMO_Volue_cubic_ang 316.27

PM7_Electron_Affinity_ev 3.599

PM7_Ionization_Energy_ev 12.22

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -7.9095

PM7_Electronigativity_ev 7.9095

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 7.256720827050226

OPENEYE_Name 1-[(2~{S})-2-(3-pyrrolidin-1-ium-1-ylprop-1-ynyl)-1-piperidyl]ethanone

SMILES C(#CC[NH+]1CCCC1)C2CCCCN2C(=O)C

Canonical_SMILES CC(=O)N1CCCC[C@H]1C#CC[NH+]1CCCC1

InChI 1/C14H22N2O/c1-13(17)16-12-3-2-7-14(16)8-6-11-15-9-4-5-10-15/h14H,2-5,7,9-12H2,1H3/p+1/fC14H23N2O/h15H/q+1

InChI_3D 1S/C14H22N2O/c1-13(17)16-12-3-2-7-14(16)8-6-11-15-9-4-5-10-15/h14H,2-5,7,9-12H2,1H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:13,4,5,6,7,2,8,1,10,11,14,9,3,12,16,15,17/E:(4,5)(9,10)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s4;s5;s6;s7;s1s8;s3;s2;s3s9s12;s10s11s14;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s16;/rC:2.5903,1.1954,0;3.5748,1.0198,0;0,3.7604,0;;-.8675,.4975,0;6.8308,-.9892,0;7.6226,-.3759,0;.8675,.4975,0;-.8675,1.5027,0;6.0056,-.4245,0;7.2862,.5675,0;.8675,1.5027,0;-.866,4.2604,0;4.5592,.8443,0;0,2.0104,0;6.2821,.537,0;.866,4.2604,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;7.1764,-1.3506,0;6.5072,-1.3703,0;8.0732,-.1593,0;7.8854,-.8012,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;5.7688,-.8648,0;5.5426,-.2359,0;7.2192,1.063,0;7.772,.6856,0;1.0404,1.9719,0;-.616,4.6934,0;-1.116,3.8274,0;-1.299,4.5104,0;4.647,1.3365,0;4.4714,.352,0;6.3186,1.0356,0;

Duplicates CHEMBL107456_s0_p7;CHEMBL1788219_p7;CHEMBL2092930_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107456_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107456_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107456_s0_p7.sdf

Formula	C₁₄H₂₃N₂O
MW	235.35
InChIKey	DSPDJPFEBQTXDO-QBCTXHHUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	41
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	2.23
logP	1.5766
PSA	24.75
MR	78.1307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.75591
PM7_Total_Energy_ev	-2690.87939
PM7_Electronic_Energy_ev	-19513.10024
PM7_Dipole_Debye	9.0404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.22
PM7_LUMO_Energy_ev	-3.599
PM7_COSMO_Area_square_ang	281.8
PM7_COSMO_Volue_cubic_ang	316.27
PM7_Electron_Affinity_ev	3.599
PM7_Ionization_Energy_ev	12.22
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-7.9095
PM7_Electronigativity_ev	7.9095
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	7.256720827050226
OPENEYE_Name	1-[(2~{S})-2-(3-pyrrolidin-1-ium-1-ylprop-1-ynyl)-1-piperidyl]ethanone
SMILES	C(#CC[NH+]1CCCC1)C2CCCCN2C(=O)C
Canonical_SMILES	CC(=O)N1CCCC[C@H]1C#CC[NH+]1CCCC1
InChI	1/C14H22N2O/c1-13(17)16-12-3-2-7-14(16)8-6-11-15-9-4-5-10-15/h14H,2-5,7,9-12H2,1H3/p+1/fC14H23N2O/h15H/q+1
InChI_3D	1S/C14H22N2O/c1-13(17)16-12-3-2-7-14(16)8-6-11-15-9-4-5-10-15/h14H,2-5,7,9-12H2,1H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:13,4,5,6,7,2,8,1,10,11,14,9,3,12,16,15,17/E:(4,5)(9,10)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s4;s5;s6;s7;s1s8;s3;s2;s3s9s12;s10s11s14;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s16;/rC:2.5903,1.1954,0;3.5748,1.0198,0;0,3.7604,0;;-.8675,.4975,0;6.8308,-.9892,0;7.6226,-.3759,0;.8675,.4975,0;-.8675,1.5027,0;6.0056,-.4245,0;7.2862,.5675,0;.8675,1.5027,0;-.866,4.2604,0;4.5592,.8443,0;0,2.0104,0;6.2821,.537,0;.866,4.2604,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;7.1764,-1.3506,0;6.5072,-1.3703,0;8.0732,-.1593,0;7.8854,-.8012,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;5.7688,-.8648,0;5.5426,-.2359,0;7.2192,1.063,0;7.772,.6856,0;1.0404,1.9719,0;-.616,4.6934,0;-1.116,3.8274,0;-1.299,4.5104,0;4.647,1.3365,0;4.4714,.352,0;6.3186,1.0356,0;
Duplicates	CHEMBL107456_s0_p7;CHEMBL1788219_p7;CHEMBL2092930_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107456_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107456_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107456_s0_p7.sdf