CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110892_s0_p0 (11792)

Formula C₁₃H₂₀N₂O

MW 220.31

InChIKey JNDOCQKNQCJTBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

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 1.73

logP 0.9723

PSA 23.55

MR 72.361

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.70344

PM7_Total_Energy_ev -2533.33107

PM7_Electronic_Energy_ev -16805.86468

PM7_Dipole_Debye 3.1835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev 1.307

PM7_COSMO_Area_square_ang 277.62

PM7_COSMO_Volue_cubic_ang 294.14

PM7_Electron_Affinity_ev -1.307

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 10.12

PM7_Global_Hardness_ev 5.06

PM7_Global_Softness_ev 0.1976284584980237

PM7_Chemical_Potential_ev -3.753

PM7_Electronigativity_ev 3.753

PM7_Back_Donation_Energy_ev -1.265

PM7_Electrophilicity_ev 1.3917993083003952

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

SMILES C(#CCN1CCCC1)C2CCCN2C(=O)C

Canonical_SMILES CC(=O)N1CCC[C@H]1C#CCN1CCCC1

InChI 1/C13H20N2O/c1-12(16)15-11-5-7-13(15)6-4-10-14-8-2-3-9-14/h13H,2-3,5,7-11H2,1H3

InChI_3D 1S/C13H20N2O/c1-12(16)15-11-5-7-13(15)6-4-10-14-8-2-3-9-14/h13H,2-3,5,7-11H2,1H3/t13-/m1/s1

AuxInfo 1/0/N:12,4,5,2,6,1,7,9,10,13,8,3,11,15,14,16/E:(2,3)(8,9)/rA:36cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;s3;s2;s3s8s11;s9s10s13;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;/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;2.9976,4.58,0;.4993,2.5426,0;1.494,5.4398,0;.5008,1.5426,0;1.5011,3.7078,0;.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;2.9996,4.08,0;2.9955,5.0799,0;3.4976,4.582,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates CHEMBL110892_s0_p0;CHEMBL322126_p0;CHEMBL1203011_m2_p0;CHEMBL1788224_p0;CHEMBL2092936_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110892_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110892_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110892_s0_p0.sdf

Formula	C₁₃H₂₀N₂O
MW	220.31
InChIKey	JNDOCQKNQCJTBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
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	1.73
logP	0.9723
PSA	23.55
MR	72.361
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.70344
PM7_Total_Energy_ev	-2533.33107
PM7_Electronic_Energy_ev	-16805.86468
PM7_Dipole_Debye	3.1835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	1.307
PM7_COSMO_Area_square_ang	277.62
PM7_COSMO_Volue_cubic_ang	294.14
PM7_Electron_Affinity_ev	-1.307
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	10.12
PM7_Global_Hardness_ev	5.06
PM7_Global_Softness_ev	0.1976284584980237
PM7_Chemical_Potential_ev	-3.753
PM7_Electronigativity_ev	3.753
PM7_Back_Donation_Energy_ev	-1.265
PM7_Electrophilicity_ev	1.3917993083003952
OPENEYE_Name	1-[(2~{S})-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone
SMILES	C(#CCN1CCCC1)C2CCCN2C(=O)C
Canonical_SMILES	CC(=O)N1CCC[C@H]1C#CCN1CCCC1
InChI	1/C13H20N2O/c1-12(16)15-11-5-7-13(15)6-4-10-14-8-2-3-9-14/h13H,2-3,5,7-11H2,1H3
InChI_3D	1S/C13H20N2O/c1-12(16)15-11-5-7-13(15)6-4-10-14-8-2-3-9-14/h13H,2-3,5,7-11H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:12,4,5,2,6,1,7,9,10,13,8,3,11,15,14,16/E:(2,3)(8,9)/rA:36cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;s3;s2;s3s8s11;s9s10s13;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;/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;2.9976,4.58,0;.4993,2.5426,0;1.494,5.4398,0;.5008,1.5426,0;1.5011,3.7078,0;.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;2.9996,4.08,0;2.9955,5.0799,0;3.4976,4.582,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	CHEMBL110892_s0_p0;CHEMBL322126_p0;CHEMBL1203011_m2_p0;CHEMBL1788224_p0;CHEMBL2092936_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110892_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110892_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110892_s0_p0.sdf