CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109815_s0_p7 (10577)

Formula C₁₃H₂₁N₂O

MW 221.32

InChIKey RBHAGHKWJLVUQN-CHPWCYKLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 4

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 1.49

logP 1.044

PSA 24.75

MR 73.3237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.1776

PM7_Total_Energy_ev -2540.83638

PM7_Electronic_Energy_ev -18056.82119

PM7_Dipole_Debye 4.08768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.674

PM7_LUMO_Energy_ev -3.438

PM7_COSMO_Area_square_ang 262.25

PM7_COSMO_Volue_cubic_ang 297.06

PM7_Electron_Affinity_ev 3.438

PM7_Ionization_Energy_ev 12.674

PM7_Energy_Gap_ev 9.236

PM7_Global_Hardness_ev 4.618

PM7_Global_Softness_ev 0.21654395842355997

PM7_Chemical_Potential_ev -8.056

PM7_Electronigativity_ev 8.056

PM7_Back_Donation_Energy_ev -1.1545

PM7_Electrophilicity_ev 7.026757903854483

OPENEYE_Name (3~{R})-3-methyl-1-(4-pyrrolidin-1-ium-1-ylbut-2-ynyl)pyrrolidin-2-one

SMILES C(#CC[NH+]1CCCC1)CN2C(=O)C(CC2)C

Canonical_SMILES O=C1[C@H](C)CCN1CC#CC[NH+]1CCCC1

InChI 1/C13H20N2O/c1-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3/p+1/fC13H21N2O/h14H/q+1

InChI_3D 1S/C13H20N2O/c1-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:11,4,5,2,1,6,7,8,13,12,9,10,3,15,14,16/E:(2,3)(7,8)/F:m/E:m/rA:37cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s4;s5;s6;s3s6;s10;s1;s2;s3s9s12;s7s8s13;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s15;/rC:-.5038,3.5426,0;-.5053,4.5426,0;-1.308,.9518,0;.8954,8.103,0;.1516,8.7736,0;;.4857,7.1908,0;-.7173,8.2754,0;.3118,.9518,0;-1.0015,0,0;-2.7139,-.3609,0;-.5022,2.5426,0;-.5068,5.5426,0;-.5007,1.5426,0;-.5095,7.2926,0;-2.2592,1.2604,0;1.1899,8.507,0;1.3278,7.8519,0;-.1414,9.1787,0;.5236,9.1076,0;.4889,-.1047,0;-.0527,-.4972,0;.961,7.0357,0;.3821,6.7017,0;-1.1931,8.1217,0;-.9196,8.7327,0;.5623,1.3845,0;.7682,.7476,0;-.9497,-.4973,0;-2.817,.1284,0;-2.6108,-.8501,0;-3.2031,-.464,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0068,5.5418,0;-.0068,5.5434,0;-1.0067,7.2402,0;

Duplicates CHEMBL109815_s0_p7;CHEMBL118292_p7;CHEMBL118700_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109815_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109815_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109815_s0_p7.sdf

Formula	C₁₃H₂₁N₂O
MW	221.32
InChIKey	RBHAGHKWJLVUQN-CHPWCYKLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	4
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	1.49
logP	1.044
PSA	24.75
MR	73.3237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.1776
PM7_Total_Energy_ev	-2540.83638
PM7_Electronic_Energy_ev	-18056.82119
PM7_Dipole_Debye	4.08768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.674
PM7_LUMO_Energy_ev	-3.438
PM7_COSMO_Area_square_ang	262.25
PM7_COSMO_Volue_cubic_ang	297.06
PM7_Electron_Affinity_ev	3.438
PM7_Ionization_Energy_ev	12.674
PM7_Energy_Gap_ev	9.236
PM7_Global_Hardness_ev	4.618
PM7_Global_Softness_ev	0.21654395842355997
PM7_Chemical_Potential_ev	-8.056
PM7_Electronigativity_ev	8.056
PM7_Back_Donation_Energy_ev	-1.1545
PM7_Electrophilicity_ev	7.026757903854483
OPENEYE_Name	(3~{R})-3-methyl-1-(4-pyrrolidin-1-ium-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILES	C(#CC[NH+]1CCCC1)CN2C(=O)C(CC2)C
Canonical_SMILES	O=C1[C@H](C)CCN1CC#CC[NH+]1CCCC1
InChI	1/C13H20N2O/c1-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3/p+1/fC13H21N2O/h14H/q+1
InChI_3D	1S/C13H20N2O/c1-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:11,4,5,2,1,6,7,8,13,12,9,10,3,15,14,16/E:(2,3)(7,8)/F:m/E:m/rA:37cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s4;s5;s6;s3s6;s10;s1;s2;s3s9s12;s7s8s13;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s15;/rC:-.5038,3.5426,0;-.5053,4.5426,0;-1.308,.9518,0;.8954,8.103,0;.1516,8.7736,0;;.4857,7.1908,0;-.7173,8.2754,0;.3118,.9518,0;-1.0015,0,0;-2.7139,-.3609,0;-.5022,2.5426,0;-.5068,5.5426,0;-.5007,1.5426,0;-.5095,7.2926,0;-2.2592,1.2604,0;1.1899,8.507,0;1.3278,7.8519,0;-.1414,9.1787,0;.5236,9.1076,0;.4889,-.1047,0;-.0527,-.4972,0;.961,7.0357,0;.3821,6.7017,0;-1.1931,8.1217,0;-.9196,8.7327,0;.5623,1.3845,0;.7682,.7476,0;-.9497,-.4973,0;-2.817,.1284,0;-2.6108,-.8501,0;-3.2031,-.464,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0068,5.5418,0;-.0068,5.5434,0;-1.0067,7.2402,0;
Duplicates	CHEMBL109815_s0_p7;CHEMBL118292_p7;CHEMBL118700_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109815_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109815_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109815_s0_p7.sdf