CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103104_t1 (3198)

Formula C₁₅H₁₄N₄O₃S

MW 330.36

InChIKey PVLOKYREDKFWTF-DLKJCVRDNA-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 -12.69979

PM7_Total_Energy_ev -3837.23642

PM7_Electronic_Energy_ev -25896.88354

PM7_Dipole_Debye 4.65302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 333.25

PM7_COSMO_Volue_cubic_ang 360.45

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -4.702

PM7_Electronigativity_ev 4.702

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 2.839558695093758

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

SMILES c1cc(cc(c1)O)c2cc(n[nH]2)Nc3ccc(cc3)S(=O)(=O)N

Canonical_SMILES Oc1cccc(c1)c1[nH]nc(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/h17-18H,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;d9s10;s9;s14;d15s16;;s11s15;;;s12;s13s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s18;s19;s22;/rC:3.1735,-1.515,0;2.5831,-.7078,0;-2.4181,2.5444,0;-.7212,2.9058,0;2.7649,-2.4334,0;-2.6275,3.5275,0;-.9306,3.8889,0;1.1797,-1.7281,0;;1.5883,-.8097,0;-1.466,2.2385,0;1.7659,-2.5446,0;-1.8848,4.2048,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-2.3014,6.1609,0;-1.2577,1.2604,0;-3.0712,4.9745,0;-1.115,5.3912,0;1.3594,-3.4583,0;-2.0931,5.1828,0;3.6707,-1.4619,0;2.7864,-.251,0;-2.7891,2.2091,0;-.2458,2.7508,0;3.06,-2.837,0;-3.1035,3.6804,0;-.5581,4.2226,0;.6823,-1.779,0;-.2944,-.4041,0;1.789,1.1056,0;-2.777,6.3152,0;-1.93,6.4956,0;-1.6291,.9257,0;1.6534,-3.8627,0;

Duplicates CHEMBL103104_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103104_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103104_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103104_t1.sdf

Formula	C₁₅H₁₄N₄O₃S
MW	330.36
InChIKey	PVLOKYREDKFWTF-DLKJCVRDNA-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	-12.69979
PM7_Total_Energy_ev	-3837.23642
PM7_Electronic_Energy_ev	-25896.88354
PM7_Dipole_Debye	4.65302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	333.25
PM7_COSMO_Volue_cubic_ang	360.45
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-4.702
PM7_Electronigativity_ev	4.702
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	2.839558695093758
OPENEYE_Name	4-[[5-(3-hydroxyphenyl)-1~{H}-pyrazol-3-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)O)c2cc(n[nH]2)Nc3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	Oc1cccc(c1)c1[nH]nc(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/h17-18H,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;d9s10;s9;s14;d15s16;;s11s15;;;s12;s13s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s18;s19;s22;/rC:3.1735,-1.515,0;2.5831,-.7078,0;-2.4181,2.5444,0;-.7212,2.9058,0;2.7649,-2.4334,0;-2.6275,3.5275,0;-.9306,3.8889,0;1.1797,-1.7281,0;;1.5883,-.8097,0;-1.466,2.2385,0;1.7659,-2.5446,0;-1.8848,4.2048,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-2.3014,6.1609,0;-1.2577,1.2604,0;-3.0712,4.9745,0;-1.115,5.3912,0;1.3594,-3.4583,0;-2.0931,5.1828,0;3.6707,-1.4619,0;2.7864,-.251,0;-2.7891,2.2091,0;-.2458,2.7508,0;3.06,-2.837,0;-3.1035,3.6804,0;-.5581,4.2226,0;.6823,-1.779,0;-.2944,-.4041,0;1.789,1.1056,0;-2.777,6.3152,0;-1.93,6.4956,0;-1.6291,.9257,0;1.6534,-3.8627,0;
Duplicates	CHEMBL103104_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103104_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103104_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103104_t1.sdf