CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190573 (104515)

Formula C₉H₁₄N₄O₂

MW 210.24

InChIKey LGEGFHZYMSGTPW-MNZMCXTRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 1.5398

PSA 86.02

MR 54.4023

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.63341

PM7_Total_Energy_ev -2629.49484

PM7_Electronic_Energy_ev -15197.52636

PM7_Dipole_Debye 2.20566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 251.66

PM7_COSMO_Volue_cubic_ang 253.58

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -4.4075

PM7_Electronigativity_ev 4.4075

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 2.251774226266373

OPENEYE_Name 1-isopropyl-3-(1~{H}-pyrrole-2-carbonylamino)urea

SMILES c1cc([nH]c1)C(=O)NNC(=O)NC(C)C

Canonical_SMILES CC(NC(=O)NNC(=O)c1[nH]ccc1)C

InChI 1/C9H14N4O2/c1-6(2)11-9(15)13-12-8(14)7-4-3-5-10-7/h3-6,10H,1-2H3,(H,12,14)(H2,11,13,15)/f/h11-13H

InChI_3D 1S/C9H14N4O2/c1-6(2)11-9(15)13-12-8(14)7-4-3-5-10-7/h3-6,10H,1-2H3,(H,12,14)(H2,11,13,15)

AuxInfo 1/1/N:7,8,1,2,3,9,4,5,6,10,12,11,13,14,15/E:(1,2)/F:m/E:m/rA:29nCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;s7s8;s3s4;s5;s6s9;s6s11;d5;d6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.7007,.2268,0;7.0646,.6065,0;5.7242,-.8779,0;6.3944,-.1357,0;.5008,1.5426,0;3.007,.5893,0;5.6522,.5345,0;3.9585,.897,0;2.4741,2.2373,0;4.4914,-.751,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;7.4357,.2715,0;6.6935,.9416,0;7.3996,.9776,0;5.3531,-.5428,0;6.0953,-1.213,0;5.3891,-1.249,0;6.7655,-.4707,0;.5,2.0426,0;2.9024,.1004,0;5.7568,1.0234,0;4.0631,1.3859,0;

Duplicates ChEBI190573

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190573.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190573.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190573.sdf

Formula	C₉H₁₄N₄O₂
MW	210.24
InChIKey	LGEGFHZYMSGTPW-MNZMCXTRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	1.5398
PSA	86.02
MR	54.4023
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.63341
PM7_Total_Energy_ev	-2629.49484
PM7_Electronic_Energy_ev	-15197.52636
PM7_Dipole_Debye	2.20566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	251.66
PM7_COSMO_Volue_cubic_ang	253.58
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-4.4075
PM7_Electronigativity_ev	4.4075
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	2.251774226266373
OPENEYE_Name	1-isopropyl-3-(1~{H}-pyrrole-2-carbonylamino)urea
SMILES	c1cc([nH]c1)C(=O)NNC(=O)NC(C)C
Canonical_SMILES	CC(NC(=O)NNC(=O)c1[nH]ccc1)C
InChI	1/C9H14N4O2/c1-6(2)11-9(15)13-12-8(14)7-4-3-5-10-7/h3-6,10H,1-2H3,(H,12,14)(H2,11,13,15)/f/h11-13H
InChI_3D	1S/C9H14N4O2/c1-6(2)11-9(15)13-12-8(14)7-4-3-5-10-7/h3-6,10H,1-2H3,(H,12,14)(H2,11,13,15)
AuxInfo	1/1/N:7,8,1,2,3,9,4,5,6,10,12,11,13,14,15/E:(1,2)/F:m/E:m/rA:29nCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;s7s8;s3s4;s5;s6s9;s6s11;d5;d6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.7007,.2268,0;7.0646,.6065,0;5.7242,-.8779,0;6.3944,-.1357,0;.5008,1.5426,0;3.007,.5893,0;5.6522,.5345,0;3.9585,.897,0;2.4741,2.2373,0;4.4914,-.751,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;7.4357,.2715,0;6.6935,.9416,0;7.3996,.9776,0;5.3531,-.5428,0;6.0953,-1.213,0;5.3891,-1.249,0;6.7655,-.4707,0;.5,2.0426,0;2.9024,.1004,0;5.7568,1.0234,0;4.0631,1.3859,0;
Duplicates	ChEBI190573
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190573.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190573.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190573.sdf