CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110018_p0 (10805)

Formula C₁₀H₁₇N₃O

MW 195.26

InChIKey NSYYEAWIQXWYBA-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

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 0.37

logP 0.7343

PSA 49.57

MR 59.2354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.99516

PM7_Total_Energy_ev -2310.38521

PM7_Electronic_Energy_ev -13948.32238

PM7_Dipole_Debye 3.85458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev 1.059

PM7_COSMO_Area_square_ang 246.31

PM7_COSMO_Volue_cubic_ang 260.92

PM7_Electron_Affinity_ev -1.059

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 9.938

PM7_Global_Hardness_ev 4.969

PM7_Global_Softness_ev 0.2012477359629704

PM7_Chemical_Potential_ev -3.91

PM7_Electronigativity_ev 3.91

PM7_Back_Donation_Energy_ev -1.24225

PM7_Electrophilicity_ev 1.538347756087744

OPENEYE_Name 1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea

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

Canonical_SMILES CN(C(=O)N)CC#CCN1CCCC1

InChI 1/C10H17N3O/c1-12(10(11)14)6-2-3-7-13-8-4-5-9-13/h4-9H2,1H3,(H2,11,14)/f/h11H2

InChI_3D 1S/C10H17N3O/c1-12(10(11)14)6-2-3-7-13-8-4-5-9-13/h4-9H2,1H3,(H2,11,14)

AuxInfo 1/1/N:8,2,1,4,5,10,9,6,7,3,12,13,11,14/E:(4,5)(8,9)/F:m/E:m/rA:31nCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;;s1;s2;s6s7s9;s3;s3s8s10;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;/rC:.4977,3.5426,0;.4962,4.5426,0;1.3584,7.0439,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3736,7.0413,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;1.3569,8.0439,0;.4932,6.5426,0;2.2252,6.5452,0;.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;-.1243,7.4747,0;-.623,6.6079,0;-.807,7.2906,0;.9993,2.5434,0;-.0007,2.5418,0;.9947,5.5434,0;-.0053,5.5418,0;1.7895,8.2946,0;.9235,8.2933,0;

Duplicates CHEMBL110018_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110018_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110018_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110018_p0.sdf

Formula	C₁₀H₁₇N₃O
MW	195.26
InChIKey	NSYYEAWIQXWYBA-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
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	0.37
logP	0.7343
PSA	49.57
MR	59.2354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.99516
PM7_Total_Energy_ev	-2310.38521
PM7_Electronic_Energy_ev	-13948.32238
PM7_Dipole_Debye	3.85458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	1.059
PM7_COSMO_Area_square_ang	246.31
PM7_COSMO_Volue_cubic_ang	260.92
PM7_Electron_Affinity_ev	-1.059
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	9.938
PM7_Global_Hardness_ev	4.969
PM7_Global_Softness_ev	0.2012477359629704
PM7_Chemical_Potential_ev	-3.91
PM7_Electronigativity_ev	3.91
PM7_Back_Donation_Energy_ev	-1.24225
PM7_Electrophilicity_ev	1.538347756087744
OPENEYE_Name	1-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)urea
SMILES	C(#CCN(C(=O)N)C)CN1CCCC1
Canonical_SMILES	CN(C(=O)N)CC#CCN1CCCC1
InChI	1/C10H17N3O/c1-12(10(11)14)6-2-3-7-13-8-4-5-9-13/h4-9H2,1H3,(H2,11,14)/f/h11H2
InChI_3D	1S/C10H17N3O/c1-12(10(11)14)6-2-3-7-13-8-4-5-9-13/h4-9H2,1H3,(H2,11,14)
AuxInfo	1/1/N:8,2,1,4,5,10,9,6,7,3,12,13,11,14/E:(4,5)(8,9)/F:m/E:m/rA:31nCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;;s1;s2;s6s7s9;s3;s3s8s10;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;/rC:.4977,3.5426,0;.4962,4.5426,0;1.3584,7.0439,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3736,7.0413,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;1.3569,8.0439,0;.4932,6.5426,0;2.2252,6.5452,0;.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;-.1243,7.4747,0;-.623,6.6079,0;-.807,7.2906,0;.9993,2.5434,0;-.0007,2.5418,0;.9947,5.5434,0;-.0053,5.5418,0;1.7895,8.2946,0;.9235,8.2933,0;
Duplicates	CHEMBL110018_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110018_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110018_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110018_p0.sdf