CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102234_t1 (2386)

Formula C₉H₁₃N₄O₃

MW 225.23

InChIKey NAMCXFSIBXVFHS-QBABYEAXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.72

logP -2.7466

PSA 124.82

MR 58.449

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.80568

PM7_Total_Energy_ev -2903.13012

PM7_Electronic_Energy_ev -17488.41143

PM7_Dipole_Debye 3.66719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.056

PM7_LUMO_Energy_ev -5.373

PM7_COSMO_Area_square_ang 246.61

PM7_COSMO_Volue_cubic_ang 257.5

PM7_Electron_Affinity_ev 5.373

PM7_Ionization_Energy_ev 12.056

PM7_Energy_Gap_ev 6.683

PM7_Global_Hardness_ev 3.3415

PM7_Global_Softness_ev 0.2992667963489451

PM7_Chemical_Potential_ev -8.7145

PM7_Electronigativity_ev 8.7145

PM7_Back_Donation_Energy_ev -0.835375

PM7_Electrophilicity_ev 11.363535874607212

OPENEYE_Name [(~{Z})-[5-(hydroxymethyl)-2-methylene-3-oxo-1~{H}-pyridin-4-ylidene]methyl]-ureido-ammonium

SMILES c1c(c(=C[NH2+]NC(=O)N)c(=O)c(=C)[nH]1)CO

Canonical_SMILES NC(=O)N[NH2+]/C=c1/c(CO)c[nH]c(=C)c1=O

InChI 1/C9H12N4O3/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,11-12,14H,1,4H2,(H3,10,13,16)/p+1/fC9H13N4O3/h12-13H,10H2/q+1

InChI_3D 1S/C9H12N4O3/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,11-12,14H,1,4H2,(H3,10,13,16)/p+1/b7-3-

AuxInfo 1/1/N:8,1,6,9,5,3,2,4,7,12,10,11,13,16,15,14/F:m/rA:29nCCCCCCCCCNN+NNOOOHHHHHHHHHHHHH/rB:;d1s2;s2;s4;w2;;d5;s3;s1s5;s6;s7;s7s11;d7;d4;s9;s1;s6;s8;s8;s9;s9;s10;s11;s12;s12;s13;s16;s11;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;2.5981,-1.5,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;.866,-1.5,0;3.4641,-2,0;1.7321,-2,0;2.5981,-.5,0;1.7328,-.0038,0;-2.5981,-.505,0;-1.3012,1.7514,0;-.433,-1.25,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;1.116,-1.067,0;3.8971,-1.75,0;3.4641,-2.5,0;1.7321,-2.5,0;-2.5974,-1.005,0;.616,-1.933,0;

Duplicates CHEMBL102234_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102234_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102234_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102234_t1.sdf

Formula	C₉H₁₃N₄O₃
MW	225.23
InChIKey	NAMCXFSIBXVFHS-QBABYEAXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.72
logP	-2.7466
PSA	124.82
MR	58.449
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.80568
PM7_Total_Energy_ev	-2903.13012
PM7_Electronic_Energy_ev	-17488.41143
PM7_Dipole_Debye	3.66719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.056
PM7_LUMO_Energy_ev	-5.373
PM7_COSMO_Area_square_ang	246.61
PM7_COSMO_Volue_cubic_ang	257.5
PM7_Electron_Affinity_ev	5.373
PM7_Ionization_Energy_ev	12.056
PM7_Energy_Gap_ev	6.683
PM7_Global_Hardness_ev	3.3415
PM7_Global_Softness_ev	0.2992667963489451
PM7_Chemical_Potential_ev	-8.7145
PM7_Electronigativity_ev	8.7145
PM7_Back_Donation_Energy_ev	-0.835375
PM7_Electrophilicity_ev	11.363535874607212
OPENEYE_Name	[(~{Z})-[5-(hydroxymethyl)-2-methylene-3-oxo-1~{H}-pyridin-4-ylidene]methyl]-ureido-ammonium
SMILES	c1c(c(=C[NH2+]NC(=O)N)c(=O)c(=C)[nH]1)CO
Canonical_SMILES	NC(=O)N[NH2+]/C=c1/c(CO)c[nH]c(=C)c1=O
InChI	1/C9H12N4O3/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,11-12,14H,1,4H2,(H3,10,13,16)/p+1/fC9H13N4O3/h12-13H,10H2/q+1
InChI_3D	1S/C9H12N4O3/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,11-12,14H,1,4H2,(H3,10,13,16)/p+1/b7-3-
AuxInfo	1/1/N:8,1,6,9,5,3,2,4,7,12,10,11,13,16,15,14/F:m/rA:29nCCCCCCCCCNN+NNOOOHHHHHHHHHHHHH/rB:;d1s2;s2;s4;w2;;d5;s3;s1s5;s6;s7;s7s11;d7;d4;s9;s1;s6;s8;s8;s9;s9;s10;s11;s12;s12;s13;s16;s11;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;2.5981,-1.5,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;.866,-1.5,0;3.4641,-2,0;1.7321,-2,0;2.5981,-.5,0;1.7328,-.0038,0;-2.5981,-.505,0;-1.3012,1.7514,0;-.433,-1.25,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;1.116,-1.067,0;3.8971,-1.75,0;3.4641,-2.5,0;1.7321,-2.5,0;-2.5974,-1.005,0;.616,-1.933,0;
Duplicates	CHEMBL102234_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102234_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102234_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102234_t1.sdf