CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110208_p7 (11026)

Formula C₁₂H₁₉N₂O

MW 207.29

InChIKey PEYRAIHFOUOJMV-XGRVPOSBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 35

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 1.51

logP 1.4323

PSA 24.75

MR 68.9057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.93819

PM7_Total_Energy_ev -2390.64352

PM7_Electronic_Energy_ev -15790.41585

PM7_Dipole_Debye 6.62143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.464

PM7_LUMO_Energy_ev -3.627

PM7_COSMO_Area_square_ang 252.21

PM7_COSMO_Volue_cubic_ang 274.73

PM7_Electron_Affinity_ev 3.627

PM7_Ionization_Energy_ev 12.464

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -8.0455

PM7_Electronigativity_ev 8.0455

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 7.324891959941157

OPENEYE_Name (2~{S})-2-(3-pyrrolidin-1-ium-1-ylprop-1-ynyl)pyrrolidine-1-carbaldehyde

SMILES C(#CC[NH+]1CCCC1)C2CCCN2C=O

Canonical_SMILES O=CN1CCC[C@H]1C#CC[NH+]1CCCC1

InChI 1/C12H18N2O/c15-11-14-10-4-6-12(14)5-3-9-13-7-1-2-8-13/h11-12H,1-2,4,6-10H2/p+1/fC12H19N2O/h13H/q+1

InChI_3D 1S/C12H18N2O/c15-11-14-10-4-6-12(14)5-3-9-13-7-1-2-8-13/h11-12H,1-2,4,6-10H2/p+1/t12-/m1/s1

AuxInfo 1/1/N:4,5,2,6,1,7,9,10,12,8,3,11,14,13,15/E:(1,2)(7,8)/F:m/E:m/rA:34cCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;s2;s3s8s11;s9s10s12;d3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;/rC:-2.0145,4.3239,0;-1.3437,3.5823,0;-.9217,5.3539,0;;1.0015,0,0;-3.1896,6.6072,0;-3.496,5.6537,0;-2.1897,6.6078,0;-.3065,.9518,0;1.3133,.9518,0;-2.6852,5.0656,0;-.673,2.8406,0;-1.8742,5.6584,0;.5008,1.5426,0;-.7091,4.3768,0;-.5517,5.6903,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.6789,6.71,0;-3.1381,7.1045,0;-3.7453,5.2203,0;-3.9533,5.8559,0;-2.2432,7.1049,0;-1.7011,6.714,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.0192,4.6936,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates CHEMBL110208_p7;CHEMBL2111699_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110208_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110208_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110208_p7.sdf

Formula	C₁₂H₁₉N₂O
MW	207.29
InChIKey	PEYRAIHFOUOJMV-XGRVPOSBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	35
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	1.51
logP	1.4323
PSA	24.75
MR	68.9057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.93819
PM7_Total_Energy_ev	-2390.64352
PM7_Electronic_Energy_ev	-15790.41585
PM7_Dipole_Debye	6.62143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.464
PM7_LUMO_Energy_ev	-3.627
PM7_COSMO_Area_square_ang	252.21
PM7_COSMO_Volue_cubic_ang	274.73
PM7_Electron_Affinity_ev	3.627
PM7_Ionization_Energy_ev	12.464
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-8.0455
PM7_Electronigativity_ev	8.0455
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	7.324891959941157
OPENEYE_Name	(2~{S})-2-(3-pyrrolidin-1-ium-1-ylprop-1-ynyl)pyrrolidine-1-carbaldehyde
SMILES	C(#CC[NH+]1CCCC1)C2CCCN2C=O
Canonical_SMILES	O=CN1CCC[C@H]1C#CC[NH+]1CCCC1
InChI	1/C12H18N2O/c15-11-14-10-4-6-12(14)5-3-9-13-7-1-2-8-13/h11-12H,1-2,4,6-10H2/p+1/fC12H19N2O/h13H/q+1
InChI_3D	1S/C12H18N2O/c15-11-14-10-4-6-12(14)5-3-9-13-7-1-2-8-13/h11-12H,1-2,4,6-10H2/p+1/t12-/m1/s1
AuxInfo	1/1/N:4,5,2,6,1,7,9,10,12,8,3,11,14,13,15/E:(1,2)(7,8)/F:m/E:m/rA:34cCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;s2;s3s8s11;s9s10s12;d3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;/rC:-2.0145,4.3239,0;-1.3437,3.5823,0;-.9217,5.3539,0;;1.0015,0,0;-3.1896,6.6072,0;-3.496,5.6537,0;-2.1897,6.6078,0;-.3065,.9518,0;1.3133,.9518,0;-2.6852,5.0656,0;-.673,2.8406,0;-1.8742,5.6584,0;.5008,1.5426,0;-.7091,4.3768,0;-.5517,5.6903,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.6789,6.71,0;-3.1381,7.1045,0;-3.7453,5.2203,0;-3.9533,5.8559,0;-2.2432,7.1049,0;-1.7011,6.714,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.0192,4.6936,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	CHEMBL110208_p7;CHEMBL2111699_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110208_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110208_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110208_p7.sdf