CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107419_m2_p0_t0 (7915)

Formula C₁₅H₁₄N₅O₆PS

MW 423.34

InChIKey UCMCLWSDFLBKDB-ITWPRFHGNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.79

logP 2.6535

PSA 217.33

MR 104.962

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.70636

PM7_Total_Energy_ev -5089.30815

PM7_Electronic_Energy_ev -38764.22993

PM7_Dipole_Debye 24.34033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.559

PM7_LUMO_Energy_ev 3.373

PM7_COSMO_Area_square_ang 357.64

PM7_COSMO_Volue_cubic_ang 448.07

PM7_Electron_Affinity_ev -3.373

PM7_Ionization_Energy_ev 1.559

PM7_Energy_Gap_ev 4.932

PM7_Global_Hardness_ev 2.466

PM7_Global_Softness_ev 0.40551500405515006

PM7_Chemical_Potential_ev 0.907

PM7_Electronigativity_ev -0.907

PM7_Back_Donation_Energy_ev -0.6165

PM7_Electrophilicity_ev 0.16679825628548256

OPENEYE_Name [4-[[2-[(~{E})-[(~{Z})-[amino(sulfanyl)methylene]hydrazono]methyl]-3-pyridyl]carbamoyloxymethyl]phenyl] phosphate

SMILES c1cc(c(nc1)C=NN=C(N)S)NC(=O)OCc2ccc(cc2)OP(=O)([O-])[O-]

Canonical_SMILES N/C(=N/N=C/c1ncccc1NC(=O)OCc1ccc(cc1)OP(=O)(O)O)/S

InChI 1/C15H16N5O6PS/c16-14(28)20-18-8-13-12(2-1-7-17-13)19-15(21)25-9-10-3-5-11(6-4-10)26-27(22,23)24/h1-8H,9H2,(H,19,21)(H3,16,20,28)(H2,22,23,24)/p-2/fC15H14N5O6PS/h19,28H,16H2/q-2

InChI_3D 1S/C15H16N5O6PS/c16-14(28)20-18-8-13-12(2-1-7-17-13)19-15(21)25-9-10-3-5-11(6-4-10)26-27(22,23)24/h1-8H,9H2,(H,19,21)(H3,16,20,28)(H2,22,23,24)/b18-8+

AuxInfo 1/1/N:1,4,2,3,5,6,7,12,15,8,10,9,11,13,14,19,16,17,20,18,23,21,22,24,26,25,27,28/E:(3,4)(5,6)(22,23,24)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCNNNNNO-O-OOOOPSHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s11;;;s8;d7s11;w12;w13s17;s13;s9s14;;;d14;;s10;s14s15;s21s22d24s25;s13;s1;s2;s3;s4;s5;s6;s7;s12;s15;s15;s19;s19;s20;s28;/rC:-.8675,.4975,0;3.4605,-4.0038,0;1.7255,-4.0012,0;;3.4591,-5.009,0;1.7241,-5.0064,0;-.8675,1.5027,0;2.5937,-3.505,0;.8675,.4975,0;2.5908,-5.5154,0;.8675,1.5027,0;1.735,2.0001,0;2.6084,4.4976,0;1.7313,-1.0038,0;2.5952,-2.505,0;0,2.0104,0;1.7379,3.0001,0;2.6054,3.4976,0;1.7438,5.0001,0;1.7328,-.0038,0;4.3189,-8.2679,0;2.9523,-8.632,0;.8646,-1.5025,0;3.9548,-6.9014,0;2.5883,-7.2654,0;2.5966,-1.505,0;3.4536,-7.7667,0;3.4759,4.995,0;-1.3001,.2469,0;3.8935,-3.7538,0;1.2932,-3.75,0;0,-.5,0;3.8925,-5.2583,0;1.29,-5.2545,0;-1.3012,1.7514,0;2.1673,1.7489,0;2.0952,-2.5043,0;3.0952,-2.5057,0;1.7453,5.5001,0;1.3101,4.7514,0;2.1662,.2456,0;3.4774,5.495,0;

Duplicates CHEMBL107419_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107419_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107419_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107419_m2_p0_t0.sdf

Formula	C₁₅H₁₄N₅O₆PS
MW	423.34
InChIKey	UCMCLWSDFLBKDB-ITWPRFHGNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.79
logP	2.6535
PSA	217.33
MR	104.962
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.70636
PM7_Total_Energy_ev	-5089.30815
PM7_Electronic_Energy_ev	-38764.22993
PM7_Dipole_Debye	24.34033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.559
PM7_LUMO_Energy_ev	3.373
PM7_COSMO_Area_square_ang	357.64
PM7_COSMO_Volue_cubic_ang	448.07
PM7_Electron_Affinity_ev	-3.373
PM7_Ionization_Energy_ev	1.559
PM7_Energy_Gap_ev	4.932
PM7_Global_Hardness_ev	2.466
PM7_Global_Softness_ev	0.40551500405515006
PM7_Chemical_Potential_ev	0.907
PM7_Electronigativity_ev	-0.907
PM7_Back_Donation_Energy_ev	-0.6165
PM7_Electrophilicity_ev	0.16679825628548256
OPENEYE_Name	[4-[[2-[(~{E})-[(~{Z})-[amino(sulfanyl)methylene]hydrazono]methyl]-3-pyridyl]carbamoyloxymethyl]phenyl] phosphate
SMILES	c1cc(c(nc1)C=NN=C(N)S)NC(=O)OCc2ccc(cc2)OP(=O)([O-])[O-]
Canonical_SMILES	N/C(=N/N=C/c1ncccc1NC(=O)OCc1ccc(cc1)OP(=O)(O)O)/S
InChI	1/C15H16N5O6PS/c16-14(28)20-18-8-13-12(2-1-7-17-13)19-15(21)25-9-10-3-5-11(6-4-10)26-27(22,23)24/h1-8H,9H2,(H,19,21)(H3,16,20,28)(H2,22,23,24)/p-2/fC15H14N5O6PS/h19,28H,16H2/q-2
InChI_3D	1S/C15H16N5O6PS/c16-14(28)20-18-8-13-12(2-1-7-17-13)19-15(21)25-9-10-3-5-11(6-4-10)26-27(22,23)24/h1-8H,9H2,(H,19,21)(H3,16,20,28)(H2,22,23,24)/b18-8+
AuxInfo	1/1/N:1,4,2,3,5,6,7,12,15,8,10,9,11,13,14,19,16,17,20,18,23,21,22,24,26,25,27,28/E:(3,4)(5,6)(22,23,24)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCNNNNNO-O-OOOOPSHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s11;;;s8;d7s11;w12;w13s17;s13;s9s14;;;d14;;s10;s14s15;s21s22d24s25;s13;s1;s2;s3;s4;s5;s6;s7;s12;s15;s15;s19;s19;s20;s28;/rC:-.8675,.4975,0;3.4605,-4.0038,0;1.7255,-4.0012,0;;3.4591,-5.009,0;1.7241,-5.0064,0;-.8675,1.5027,0;2.5937,-3.505,0;.8675,.4975,0;2.5908,-5.5154,0;.8675,1.5027,0;1.735,2.0001,0;2.6084,4.4976,0;1.7313,-1.0038,0;2.5952,-2.505,0;0,2.0104,0;1.7379,3.0001,0;2.6054,3.4976,0;1.7438,5.0001,0;1.7328,-.0038,0;4.3189,-8.2679,0;2.9523,-8.632,0;.8646,-1.5025,0;3.9548,-6.9014,0;2.5883,-7.2654,0;2.5966,-1.505,0;3.4536,-7.7667,0;3.4759,4.995,0;-1.3001,.2469,0;3.8935,-3.7538,0;1.2932,-3.75,0;0,-.5,0;3.8925,-5.2583,0;1.29,-5.2545,0;-1.3012,1.7514,0;2.1673,1.7489,0;2.0952,-2.5043,0;3.0952,-2.5057,0;1.7453,5.5001,0;1.3101,4.7514,0;2.1662,.2456,0;3.4774,5.495,0;
Duplicates	CHEMBL107419_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107419_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107419_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107419_m2_p0_t0.sdf