CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103111_t1 (3206)

Formula C₁₄H₁₄N₄O₃

MW 286.29

InChIKey AHLAVTICAUSHAX-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP -0.8731

PSA 107.11

MR 76.5984

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.24883

PM7_Total_Energy_ev -3536.59755

PM7_Electronic_Energy_ev -23247.49884

PM7_Dipole_Debye 5.53046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.617

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 310.59

PM7_COSMO_Volue_cubic_ang 330.09

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 7.617

PM7_Energy_Gap_ev 6.458

PM7_Global_Hardness_ev 3.229

PM7_Global_Softness_ev 0.3096934035305048

PM7_Chemical_Potential_ev -4.388

PM7_Electronigativity_ev 4.388

PM7_Back_Donation_Energy_ev -0.80725

PM7_Electrophilicity_ev 2.98150263239393

OPENEYE_Name ~{N}'-[(~{Z})-[5-(hydroxymethyl)-2-methylene-3-oxo-1~{H}-pyridin-4-ylidene]methyl]pyridine-4-carbohydrazide

SMILES c1cnccc1C(=O)NNC=c2c(c[nH]c(=C)c2=O)CO

Canonical_SMILES OCc1c[nH]c(=C)c(=O)/c/1=CNNC(=O)c1ccncc1

InChI 1/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,16-17,19H,1,8H2,(H,18,21)/f/h18H

InChI_3D 1S/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,16-17,19H,1,8H2,(H,18,21)/b12-7-

AuxInfo 1/1/N:13,1,2,3,4,5,11,14,10,6,8,7,9,12,15,16,17,18,21,20,19/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s7;s9;w7;s6;d10;s8;s3d4;s5s10;s11;s12s17;d12;d9;s14;s1;s2;s3;s4;s5;s11;s13;s13;s14;s14;s16;s17;s18;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.5027,0;;1.7321,-4,0;2.5996,-4.4975,0;.8646,-4.4975,0;.8646,-5.5027,0;1.7321,-3,0;0,-1,0;-.0029,-6.0001,0;3.4648,-3.9962,0;0,2.0104,0;1.7321,-6.0104,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;-.0007,-3.9962,0;4.3301,-3.495,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-5.7514,0;2.1651,-2.75,0;-.0044,-6.5001,0;-.4352,-5.7489,0;3.2142,-3.5636,0;3.7155,-4.4289,0;1.7321,-6.5104,0;.433,-2.75,0;1.299,-1.25,0;4.3294,-2.995,0;

Duplicates CHEMBL103111_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103111_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103111_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103111_t1.sdf

Formula	C₁₄H₁₄N₄O₃
MW	286.29
InChIKey	AHLAVTICAUSHAX-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	-0.8731
PSA	107.11
MR	76.5984
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.24883
PM7_Total_Energy_ev	-3536.59755
PM7_Electronic_Energy_ev	-23247.49884
PM7_Dipole_Debye	5.53046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.617
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	310.59
PM7_COSMO_Volue_cubic_ang	330.09
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	7.617
PM7_Energy_Gap_ev	6.458
PM7_Global_Hardness_ev	3.229
PM7_Global_Softness_ev	0.3096934035305048
PM7_Chemical_Potential_ev	-4.388
PM7_Electronigativity_ev	4.388
PM7_Back_Donation_Energy_ev	-0.80725
PM7_Electrophilicity_ev	2.98150263239393
OPENEYE_Name	~{N}'-[(~{Z})-[5-(hydroxymethyl)-2-methylene-3-oxo-1~{H}-pyridin-4-ylidene]methyl]pyridine-4-carbohydrazide
SMILES	c1cnccc1C(=O)NNC=c2c(c[nH]c(=C)c2=O)CO
Canonical_SMILES	OCc1c[nH]c(=C)c(=O)/c/1=CNNC(=O)c1ccncc1
InChI	1/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,16-17,19H,1,8H2,(H,18,21)/f/h18H
InChI_3D	1S/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,16-17,19H,1,8H2,(H,18,21)/b12-7-
AuxInfo	1/1/N:13,1,2,3,4,5,11,14,10,6,8,7,9,12,15,16,17,18,21,20,19/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s7;s9;w7;s6;d10;s8;s3d4;s5s10;s11;s12s17;d12;d9;s14;s1;s2;s3;s4;s5;s11;s13;s13;s14;s14;s16;s17;s18;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.5027,0;;1.7321,-4,0;2.5996,-4.4975,0;.8646,-4.4975,0;.8646,-5.5027,0;1.7321,-3,0;0,-1,0;-.0029,-6.0001,0;3.4648,-3.9962,0;0,2.0104,0;1.7321,-6.0104,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;-.0007,-3.9962,0;4.3301,-3.495,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-5.7514,0;2.1651,-2.75,0;-.0044,-6.5001,0;-.4352,-5.7489,0;3.2142,-3.5636,0;3.7155,-4.4289,0;1.7321,-6.5104,0;.433,-2.75,0;1.299,-1.25,0;4.3294,-2.995,0;
Duplicates	CHEMBL103111_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103111_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103111_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103111_t1.sdf