CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103104_t0 (3197)

Formula C₁₅H₁₄N₄O₃S

MW 330.36

InChIKey PVLOKYREDKFWTF-NDYKXECSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 4.0274

PSA 129.48

MR 86.5848

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.29258

PM7_Total_Energy_ev -3837.21928

PM7_Electronic_Energy_ev -25891.22156

PM7_Dipole_Debye 3.47034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 332.75

PM7_COSMO_Volue_cubic_ang 359.15

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -4.817

PM7_Electronigativity_ev 4.817

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 2.878844789081886

OPENEYE_Name 4-[[3-(3-hydroxyphenyl)-1~{H}-pyrazol-5-yl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)O)c2cc([nH]n2)Nc3ccc(cc3)S(=O)(=O)N

Canonical_SMILES Oc1cccc(c1)c1n[nH]c(c1)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C15H14N4O3S/c16-23(21,22)13-6-4-11(5-7-13)17-15-9-14(18-19-15)10-2-1-3-12(20)8-10/h1-9,20H,(H2,16,21,22)(H2,17,18,19)/f/h17,19H,16H2

InChI_3D 1S/C15H14N4O3S/c16-23(21,22)13-6-4-11(5-7-13)17-15-9-14(18-19-15)10-2-1-3-12(20)8-10/h1-9,20H,(H2,16,21,22)(H2,17,18,19)

AuxInfo 1/1/N:1,2,5,3,4,6,7,8,9,10,11,12,13,14,15,18,19,16,17,22,20,21,23/E:(4,5)(6,7)(21,22)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2d8;s3d4;d5s8;s6d7;s9s10;d9;d14;s15s16;;s11s15;;;s12;s13s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s19;s22;/rC:-2.9541,.8965,0;-2.0015,.592,0;1.7696,-2.5308,0;.1855,-1.8232,0;-3.1649,1.8794,0;1.3597,-3.4486,0;-.2245,-2.741,0;-1.4685,2.2433,0;;-1.2577,1.2604,0;1.1805,-1.7228,0;-2.4232,2.5577,0;.3606,-3.5584,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.4551,-5.3845,0;1.5883,-.8097,0;.8658,-4.8793,0;-.9603,-4.0636,0;-2.6329,3.5355,0;-.0473,-4.4714,0;-3.3246,.5607,0;-1.8967,.1032,0;2.2669,-2.4784,0;-.1073,-1.4179,0;-3.6412,2.0316,0;1.6543,-3.8526,0;-.7219,-2.7912,0;-1.0966,2.5774,0;-.2944,-.4041,0;1.789,1.1056,0;-.1617,-5.7894,0;-.9525,-5.4362,0;2.0856,-.7581,0;-3.1087,3.6891,0;

Duplicates CHEMBL103104_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103104_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103104_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103104_t0.sdf

Formula	C₁₅H₁₄N₄O₃S
MW	330.36
InChIKey	PVLOKYREDKFWTF-NDYKXECSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	4.0274
PSA	129.48
MR	86.5848
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.29258
PM7_Total_Energy_ev	-3837.21928
PM7_Electronic_Energy_ev	-25891.22156
PM7_Dipole_Debye	3.47034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	332.75
PM7_COSMO_Volue_cubic_ang	359.15
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-4.817
PM7_Electronigativity_ev	4.817
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	2.878844789081886
OPENEYE_Name	4-[[3-(3-hydroxyphenyl)-1~{H}-pyrazol-5-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)O)c2cc([nH]n2)Nc3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	Oc1cccc(c1)c1n[nH]c(c1)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C15H14N4O3S/c16-23(21,22)13-6-4-11(5-7-13)17-15-9-14(18-19-15)10-2-1-3-12(20)8-10/h1-9,20H,(H2,16,21,22)(H2,17,18,19)/f/h17,19H,16H2
InChI_3D	1S/C15H14N4O3S/c16-23(21,22)13-6-4-11(5-7-13)17-15-9-14(18-19-15)10-2-1-3-12(20)8-10/h1-9,20H,(H2,16,21,22)(H2,17,18,19)
AuxInfo	1/1/N:1,2,5,3,4,6,7,8,9,10,11,12,13,14,15,18,19,16,17,22,20,21,23/E:(4,5)(6,7)(21,22)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2d8;s3d4;d5s8;s6d7;s9s10;d9;d14;s15s16;;s11s15;;;s12;s13s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s19;s22;/rC:-2.9541,.8965,0;-2.0015,.592,0;1.7696,-2.5308,0;.1855,-1.8232,0;-3.1649,1.8794,0;1.3597,-3.4486,0;-.2245,-2.741,0;-1.4685,2.2433,0;;-1.2577,1.2604,0;1.1805,-1.7228,0;-2.4232,2.5577,0;.3606,-3.5584,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.4551,-5.3845,0;1.5883,-.8097,0;.8658,-4.8793,0;-.9603,-4.0636,0;-2.6329,3.5355,0;-.0473,-4.4714,0;-3.3246,.5607,0;-1.8967,.1032,0;2.2669,-2.4784,0;-.1073,-1.4179,0;-3.6412,2.0316,0;1.6543,-3.8526,0;-.7219,-2.7912,0;-1.0966,2.5774,0;-.2944,-.4041,0;1.789,1.1056,0;-.1617,-5.7894,0;-.9525,-5.4362,0;2.0856,-.7581,0;-3.1087,3.6891,0;
Duplicates	CHEMBL103104_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103104_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103104_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103104_t0.sdf