CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109626_s0_p7 (10353)

Formula C₁₁H₂₀N₃O

MW 210.3

InChIKey PKIKRSRZKIONLK-YVPMJZGPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.337

PSA 50.77

MR 65.0051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.88951

PM7_Total_Energy_ev -2467.95372

PM7_Electronic_Energy_ev -16774.17419

PM7_Dipole_Debye 2.79866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.573

PM7_LUMO_Energy_ev -3.317

PM7_COSMO_Area_square_ang 251.64

PM7_COSMO_Volue_cubic_ang 279.89

PM7_Electron_Affinity_ev 3.317

PM7_Ionization_Energy_ev 12.573

PM7_Energy_Gap_ev 9.256

PM7_Global_Hardness_ev 4.628

PM7_Global_Softness_ev 0.21607605877268798

PM7_Chemical_Potential_ev -7.945

PM7_Electronigativity_ev 7.945

PM7_Back_Donation_Energy_ev -1.157

PM7_Electrophilicity_ev 6.819687229904926

OPENEYE_Name 1-methyl-1-[(1~{R})-1-methyl-4-pyrrolidin-1-ium-1-yl-but-2-ynyl]urea

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

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

InChI 1/C11H19N3O/c1-10(13(2)11(12)15)6-5-9-14-7-3-4-8-14/h10H,3-4,7-9H2,1-2H3,(H2,12,15)/p+1/fC11H20N3O/h14H,12H2/q+1

InChI_3D 1S/C11H19N3O/c1-10(13(2)11(12)15)6-5-9-14-7-3-4-8-14/h10H,3-4,7-9H2,1-2H3,(H2,12,15)/p+1/t10-/m1/s1

AuxInfo 1/1/N:8,9,4,5,1,2,6,7,10,11,3,13,14,12,15/E:(3,4)(7,8)/F:m/E:m/rA:35cCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;;;s1;s2s8;s6s7s10;s3;s3s9s11;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s13;s12;/rC:-1.3437,3.5823,0;-2.0145,4.3239,0;-2.1536,6.7141,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.356,5.8073,0;-.9918,5.4294,0;-.673,2.8406,0;-2.6852,5.0656,0;.5008,1.5426,0;-1.4119,7.3848,0;-1.9435,5.7364,0;-3.1053,7.021,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.9851,6.1427,0;-3.7268,5.472,0;-3.6913,6.1782,0;-.8383,5.9053,0;-1.1453,4.9536,0;-.5159,5.2759,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.0561,4.7303,0;-1.5169,7.8737,0;-.936,7.2313,0;.835,1.9145,0;

Duplicates CHEMBL109626_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109626_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109626_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109626_s0_p7.sdf

Formula	C₁₁H₂₀N₃O
MW	210.3
InChIKey	PKIKRSRZKIONLK-YVPMJZGPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.337
PSA	50.77
MR	65.0051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.88951
PM7_Total_Energy_ev	-2467.95372
PM7_Electronic_Energy_ev	-16774.17419
PM7_Dipole_Debye	2.79866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.573
PM7_LUMO_Energy_ev	-3.317
PM7_COSMO_Area_square_ang	251.64
PM7_COSMO_Volue_cubic_ang	279.89
PM7_Electron_Affinity_ev	3.317
PM7_Ionization_Energy_ev	12.573
PM7_Energy_Gap_ev	9.256
PM7_Global_Hardness_ev	4.628
PM7_Global_Softness_ev	0.21607605877268798
PM7_Chemical_Potential_ev	-7.945
PM7_Electronigativity_ev	7.945
PM7_Back_Donation_Energy_ev	-1.157
PM7_Electrophilicity_ev	6.819687229904926
OPENEYE_Name	1-methyl-1-[(1~{R})-1-methyl-4-pyrrolidin-1-ium-1-yl-but-2-ynyl]urea
SMILES	C(#CC(C)N(C(=O)N)C)C[NH+]1CCCC1
Canonical_SMILES	NC(=O)N([C@@H](C#CC[NH+]1CCCC1)C)C
InChI	1/C11H19N3O/c1-10(13(2)11(12)15)6-5-9-14-7-3-4-8-14/h10H,3-4,7-9H2,1-2H3,(H2,12,15)/p+1/fC11H20N3O/h14H,12H2/q+1
InChI_3D	1S/C11H19N3O/c1-10(13(2)11(12)15)6-5-9-14-7-3-4-8-14/h10H,3-4,7-9H2,1-2H3,(H2,12,15)/p+1/t10-/m1/s1
AuxInfo	1/1/N:8,9,4,5,1,2,6,7,10,11,3,13,14,12,15/E:(3,4)(7,8)/F:m/E:m/rA:35cCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;;;s1;s2s8;s6s7s10;s3;s3s9s11;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s13;s12;/rC:-1.3437,3.5823,0;-2.0145,4.3239,0;-2.1536,6.7141,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.356,5.8073,0;-.9918,5.4294,0;-.673,2.8406,0;-2.6852,5.0656,0;.5008,1.5426,0;-1.4119,7.3848,0;-1.9435,5.7364,0;-3.1053,7.021,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.9851,6.1427,0;-3.7268,5.472,0;-3.6913,6.1782,0;-.8383,5.9053,0;-1.1453,4.9536,0;-.5159,5.2759,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.0561,4.7303,0;-1.5169,7.8737,0;-.936,7.2313,0;.835,1.9145,0;
Duplicates	CHEMBL109626_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109626_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109626_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109626_s0_p7.sdf