CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109626_s0_p0 (10352)

Formula C₁₁H₁₉N₃O

MW 209.29

InChIKey PKIKRSRZKIONLK-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.1228

PSA 49.57

MR 64.0424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.51133

PM7_Total_Energy_ev -2460.39803

PM7_Electronic_Energy_ev -15699.08078

PM7_Dipole_Debye 4.8942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev 1.003

PM7_COSMO_Area_square_ang 259.33

PM7_COSMO_Volue_cubic_ang 278.76

PM7_Electron_Affinity_ev -1.003

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 10.003

PM7_Global_Hardness_ev 5.0015

PM7_Global_Softness_ev 0.19994001799460162

PM7_Chemical_Potential_ev -3.9985

PM7_Electronigativity_ev 3.9985

PM7_Back_Donation_Energy_ev -1.250375

PM7_Electrophilicity_ev 1.5983207287813657

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

SMILES C(#CC(C)N(C(=O)N)C)CN1CCCC1

Canonical_SMILES NC(=O)N([C@@H](C#CCN1CCCC1)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)/f/h12H2

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)/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:34cCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/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;/rC:.4977,3.5426,0;.4962,4.5426,0;1.9934,6.4109,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5053,5.5411,0;1.996,4.6789,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;2.9934,6.4124,0;1.4947,5.5441,0;1.492,7.2762,0;.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;-.5061,6.0411,0;-.5045,5.0411,0;-1.0053,5.5403,0;2.4286,4.9295,0;1.5634,4.4282,0;2.2467,4.2462,0;.9993,2.5434,0;-.0007,2.5418,0;.4939,6.0426,0;3.2427,6.8458,0;3.244,5.9798,0;

Duplicates CHEMBL109626_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109626_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109626_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109626_s0_p0.sdf

Formula	C₁₁H₁₉N₃O
MW	209.29
InChIKey	PKIKRSRZKIONLK-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.1228
PSA	49.57
MR	64.0424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.51133
PM7_Total_Energy_ev	-2460.39803
PM7_Electronic_Energy_ev	-15699.08078
PM7_Dipole_Debye	4.8942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	1.003
PM7_COSMO_Area_square_ang	259.33
PM7_COSMO_Volue_cubic_ang	278.76
PM7_Electron_Affinity_ev	-1.003
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	10.003
PM7_Global_Hardness_ev	5.0015
PM7_Global_Softness_ev	0.19994001799460162
PM7_Chemical_Potential_ev	-3.9985
PM7_Electronigativity_ev	3.9985
PM7_Back_Donation_Energy_ev	-1.250375
PM7_Electrophilicity_ev	1.5983207287813657
OPENEYE_Name	1-methyl-1-[(1~{R})-1-methyl-4-pyrrolidin-1-yl-but-2-ynyl]urea
SMILES	C(#CC(C)N(C(=O)N)C)CN1CCCC1
Canonical_SMILES	NC(=O)N([C@@H](C#CCN1CCCC1)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)/f/h12H2
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)/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:34cCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/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;/rC:.4977,3.5426,0;.4962,4.5426,0;1.9934,6.4109,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5053,5.5411,0;1.996,4.6789,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;2.9934,6.4124,0;1.4947,5.5441,0;1.492,7.2762,0;.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;-.5061,6.0411,0;-.5045,5.0411,0;-1.0053,5.5403,0;2.4286,4.9295,0;1.5634,4.4282,0;2.2467,4.2462,0;.9993,2.5434,0;-.0007,2.5418,0;.4939,6.0426,0;3.2427,6.8458,0;3.244,5.9798,0;
Duplicates	CHEMBL109626_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109626_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109626_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109626_s0_p0.sdf