CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102234_t0 (2385)

Formula C₉H₁₂N₄O₃

MW 224.22

InChIKey IGAITZANDFTCMJ-GLQJTRGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 0.6813

PSA 120.83

MR 56.9099

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.19256

PM7_Total_Energy_ev -2897.12492

PM7_Electronic_Energy_ev -17077.23771

PM7_Dipole_Debye 7.35178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.603

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 242.82

PM7_COSMO_Volue_cubic_ang 254.4

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 9.603

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -5.325

PM7_Electronigativity_ev 5.325

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 3.3141216690042077

OPENEYE_Name [(~{E})-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]methyleneamino]urea

SMILES c1c(c(c(c(n1)C)O)C=NNC(=O)N)CO

Canonical_SMILES OCc1cnc(c(c1/C=N/NC(=O)N)O)C

InChI 1/C9H12N4O3/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,14-15H,4H2,1H3,(H3,10,13,16)/f/h13H,10H2

InChI_3D 1S/C9H12N4O3/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,14-15H,4H2,1H3,(H3,10,13,16)/b12-3+

AuxInfo 1/1/N:8,1,6,9,5,3,2,4,7,12,10,11,13,16,15,14/F:m/rA:28nCCCCCCCCCNNNNOOOHHHHHHHHHHHH/rB:;d1s2;d2;s4;s2;;s5;s3;s1d5;w6;s7;s7s11;d7;s4;s9;s1;s6;s8;s8;s8;s9;s9;s12;s12;s13;s15;s16;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;1.7321,-3,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;.866,-1.5,0;1.7321,-4,0;.866,-2.5,0;2.5981,-2.5,0;1.7328,-.0038,0;-2.5981,-.505,0;-1.3012,1.7514,0;-.433,-1.25,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.1651,-4.25,0;1.299,-4.25,0;.433,-2.75,0;2.1662,.2456,0;-2.5974,-1.005,0;

Duplicates CHEMBL102234_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102234_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102234_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102234_t0.sdf

Formula	C₉H₁₂N₄O₃
MW	224.22
InChIKey	IGAITZANDFTCMJ-GLQJTRGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	0.6813
PSA	120.83
MR	56.9099
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.19256
PM7_Total_Energy_ev	-2897.12492
PM7_Electronic_Energy_ev	-17077.23771
PM7_Dipole_Debye	7.35178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.603
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	242.82
PM7_COSMO_Volue_cubic_ang	254.4
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	9.603
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-5.325
PM7_Electronigativity_ev	5.325
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	3.3141216690042077
OPENEYE_Name	[(~{E})-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]methyleneamino]urea
SMILES	c1c(c(c(c(n1)C)O)C=NNC(=O)N)CO
Canonical_SMILES	OCc1cnc(c(c1/C=N/NC(=O)N)O)C
InChI	1/C9H12N4O3/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,14-15H,4H2,1H3,(H3,10,13,16)/f/h13H,10H2
InChI_3D	1S/C9H12N4O3/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,14-15H,4H2,1H3,(H3,10,13,16)/b12-3+
AuxInfo	1/1/N:8,1,6,9,5,3,2,4,7,12,10,11,13,16,15,14/F:m/rA:28nCCCCCCCCCNNNNOOOHHHHHHHHHHHH/rB:;d1s2;d2;s4;s2;;s5;s3;s1d5;w6;s7;s7s11;d7;s4;s9;s1;s6;s8;s8;s8;s9;s9;s12;s12;s13;s15;s16;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;1.7321,-3,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;.866,-1.5,0;1.7321,-4,0;.866,-2.5,0;2.5981,-2.5,0;1.7328,-.0038,0;-2.5981,-.505,0;-1.3012,1.7514,0;-.433,-1.25,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.1651,-4.25,0;1.299,-4.25,0;.433,-2.75,0;2.1662,.2456,0;-2.5974,-1.005,0;
Duplicates	CHEMBL102234_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102234_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102234_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102234_t0.sdf