CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110208_p0 (11025)

Formula C₁₂H₁₈N₂O

MW 206.29

InChIKey PEYRAIHFOUOJMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.2181

PSA 23.55

MR 67.943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.18664

PM7_Total_Energy_ev -2383.05909

PM7_Electronic_Energy_ev -15061.36754

PM7_Dipole_Debye 3.39657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev 1.268

PM7_COSMO_Area_square_ang 260.28

PM7_COSMO_Volue_cubic_ang 272.93

PM7_Electron_Affinity_ev -1.268

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 10.113

PM7_Global_Hardness_ev 5.0565

PM7_Global_Softness_ev 0.19776525264511025

PM7_Chemical_Potential_ev -3.7885

PM7_Electronigativity_ev 3.7885

PM7_Back_Donation_Energy_ev -1.264125

PM7_Electrophilicity_ev 1.419235859784436

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

SMILES C(#CCN1CCCC1)C2CCCN2C=O

Canonical_SMILES O=CN1CCC[C@H]1C#CCN1CCCC1

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

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/t12-/m1/s1

AuxInfo 1/0/N:4,5,2,6,1,7,9,10,12,8,3,11,14,13,15/E:(1,2)(7,8)/rA:33cCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/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;/rC:.4962,4.5426,0;.4977,3.5426,0;1.9976,4.5758,0;;1.0015,0,0;1.1523,7.0252,0;.2863,6.5222,0;1.8954,6.3561,0;-.3065,.9518,0;1.3133,.9518,0;.4947,5.5426,0;.4993,2.5426,0;1.494,5.4398,0;.5008,1.5426,0;1.5011,3.7078,0;2.4976,4.5779,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.8577,7.4292,0;1.5236,7.3601,0;-.1891,6.3673,0;.0821,6.9787,0;2.1885,6.7612,0;2.3294,6.1079,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.0025,5.4899,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates CHEMBL110208_p0;CHEMBL2111699_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110208_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110208_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110208_p0.sdf

Formula	C₁₂H₁₈N₂O
MW	206.29
InChIKey	PEYRAIHFOUOJMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.2181
PSA	23.55
MR	67.943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.18664
PM7_Total_Energy_ev	-2383.05909
PM7_Electronic_Energy_ev	-15061.36754
PM7_Dipole_Debye	3.39657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	1.268
PM7_COSMO_Area_square_ang	260.28
PM7_COSMO_Volue_cubic_ang	272.93
PM7_Electron_Affinity_ev	-1.268
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	10.113
PM7_Global_Hardness_ev	5.0565
PM7_Global_Softness_ev	0.19776525264511025
PM7_Chemical_Potential_ev	-3.7885
PM7_Electronigativity_ev	3.7885
PM7_Back_Donation_Energy_ev	-1.264125
PM7_Electrophilicity_ev	1.419235859784436
OPENEYE_Name	(2~{S})-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carbaldehyde
SMILES	C(#CCN1CCCC1)C2CCCN2C=O
Canonical_SMILES	O=CN1CCC[C@H]1C#CCN1CCCC1
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
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/t12-/m1/s1
AuxInfo	1/0/N:4,5,2,6,1,7,9,10,12,8,3,11,14,13,15/E:(1,2)(7,8)/rA:33cCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/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;/rC:.4962,4.5426,0;.4977,3.5426,0;1.9976,4.5758,0;;1.0015,0,0;1.1523,7.0252,0;.2863,6.5222,0;1.8954,6.3561,0;-.3065,.9518,0;1.3133,.9518,0;.4947,5.5426,0;.4993,2.5426,0;1.494,5.4398,0;.5008,1.5426,0;1.5011,3.7078,0;2.4976,4.5779,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.8577,7.4292,0;1.5236,7.3601,0;-.1891,6.3673,0;.0821,6.9787,0;2.1885,6.7612,0;2.3294,6.1079,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.0025,5.4899,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	CHEMBL110208_p0;CHEMBL2111699_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110208_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110208_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110208_p0.sdf