CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110018_p7 (10806)

Formula C₁₀H₁₈N₃O

MW 196.27

InChIKey NSYYEAWIQXWYBA-RPEUQKILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

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 0.37

logP 0.9485

PSA 50.77

MR 60.1981

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.20595

PM7_Total_Energy_ev -2317.99484

PM7_Electronic_Energy_ev -14959.70399

PM7_Dipole_Debye 1.70177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.673

PM7_LUMO_Energy_ev -3.348

PM7_COSMO_Area_square_ang 238.22

PM7_COSMO_Volue_cubic_ang 258.89

PM7_Electron_Affinity_ev 3.348

PM7_Ionization_Energy_ev 12.673

PM7_Energy_Gap_ev 9.325

PM7_Global_Hardness_ev 4.6625

PM7_Global_Softness_ev 0.21447721179624665

PM7_Chemical_Potential_ev -8.0105

PM7_Electronigativity_ev 8.0105

PM7_Back_Donation_Energy_ev -1.165625

PM7_Electrophilicity_ev 6.881298686327078

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

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

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

InChI 1/C10H17N3O/c1-12(10(11)14)6-2-3-7-13-8-4-5-9-13/h4-9H2,1H3,(H2,11,14)/p+1/fC10H18N3O/h13H,11H2/q+1

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)/p+1

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:32nCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHH/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;s11;/rC:-1.3437,3.5823,0;-2.0145,4.3239,0;-3.049,6.7591,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.3337,5.5973,0;-.673,2.8406,0;-2.6852,5.0656,0;.5008,1.5426,0;-3.7197,7.5007,0;-3.356,5.8073,0;-2.0713,6.9691,0;.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;-4.4387,6.0861,0;-4.2286,5.1085,0;-4.8225,5.4923,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3144,5.401,0;-3.0561,4.7303,0;-3.5663,7.9766,0;-4.2086,7.3957,0;.835,1.9145,0;

Duplicates CHEMBL110018_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110018_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110018_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110018_p7.sdf

Formula	C₁₀H₁₈N₃O
MW	196.27
InChIKey	NSYYEAWIQXWYBA-RPEUQKILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
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	0.37
logP	0.9485
PSA	50.77
MR	60.1981
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.20595
PM7_Total_Energy_ev	-2317.99484
PM7_Electronic_Energy_ev	-14959.70399
PM7_Dipole_Debye	1.70177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.673
PM7_LUMO_Energy_ev	-3.348
PM7_COSMO_Area_square_ang	238.22
PM7_COSMO_Volue_cubic_ang	258.89
PM7_Electron_Affinity_ev	3.348
PM7_Ionization_Energy_ev	12.673
PM7_Energy_Gap_ev	9.325
PM7_Global_Hardness_ev	4.6625
PM7_Global_Softness_ev	0.21447721179624665
PM7_Chemical_Potential_ev	-8.0105
PM7_Electronigativity_ev	8.0105
PM7_Back_Donation_Energy_ev	-1.165625
PM7_Electrophilicity_ev	6.881298686327078
OPENEYE_Name	1-methyl-1-(4-pyrrolidin-1-ium-1-ylbut-2-ynyl)urea
SMILES	C(#CCN(C(=O)N)C)C[NH+]1CCCC1
Canonical_SMILES	CN(C(=O)N)CC#CC[NH+]1CCCC1
InChI	1/C10H17N3O/c1-12(10(11)14)6-2-3-7-13-8-4-5-9-13/h4-9H2,1H3,(H2,11,14)/p+1/fC10H18N3O/h13H,11H2/q+1
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)/p+1
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:32nCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHH/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;s11;/rC:-1.3437,3.5823,0;-2.0145,4.3239,0;-3.049,6.7591,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.3337,5.5973,0;-.673,2.8406,0;-2.6852,5.0656,0;.5008,1.5426,0;-3.7197,7.5007,0;-3.356,5.8073,0;-2.0713,6.9691,0;.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;-4.4387,6.0861,0;-4.2286,5.1085,0;-4.8225,5.4923,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3144,5.401,0;-3.0561,4.7303,0;-3.5663,7.9766,0;-4.2086,7.3957,0;.835,1.9145,0;
Duplicates	CHEMBL110018_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110018_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110018_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110018_p7.sdf