CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199238_t1 (2542196)

Formula C₁₇H₁₆N₄O₃S

MW 356.4

InChIKey ULCBPBPHISRWIJ-DZQCGVKKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 5.3768

PSA 118.42

MR 95.9754

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.05041

PM7_Total_Energy_ev -4108.16441

PM7_Electronic_Energy_ev -29712.1182

PM7_Dipole_Debye 7.85306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 362.21

PM7_COSMO_Volue_cubic_ang 403.44

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 2.8279706703910614

OPENEYE_Name 4-[(~{E})-(1-allyl-2-hydroxy-indol-3-yl)azo]benzenesulfonamide

SMILES c1ccc2c(c1)c(c(n2CC=C)O)N=Nc3ccc(cc3)S(=O)(=O)N

Canonical_SMILES C=CCn1c(O)c(c2c1cccc2)/N=N/c1ccc(cc1)S(=O)(=O)N

InChI 1/C17H16N4O3S/c1-2-11-21-15-6-4-3-5-14(15)16(17(21)22)20-19-12-7-9-13(10-8-12)25(18,23)24/h2-10,22H,1,11H2,(H2,18,23,24)/f/h18H2

InChI_3D 1S/C17H16N4O3S/c1-2-11-21-15-6-4-3-5-14(15)16(17(21)22)20-19-12-7-9-13(10-8-12)25(18,23)24/h2-10,22H,1,11H2,(H2,18,23,24)/b20-19+

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,17,11,12,9,10,13,14,20,21,18,19,22,23,24,25/E:(7,8)(9,10)(23,24)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;d13;;d15;s16;s13;s10s14s17;;s11w18;s14;;;s12s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s20;s20;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.2686,-2.6277,0;3.6185,-3.1638,0;5.5792,-3.5837,0;3.9291,-4.1198,0;1.736,-.0012,0;1.736,1.0058,0;4.2899,-2.4226,0;4.911,-4.3346,0;2.6938,-.3125,0;3.2858,.5023,0;2.6427,3.9622,0;3.3118,3.219,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.529,-6.2368,0;3.9809,-1.4715,0;4.2858,.5024,0;4.2689,-5.5947,0;6.1711,-4.9767,0;5.22,-5.2857,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.6027,-2.2557,0;3.1296,-3.0591,0;6.0686,-3.6863,0;3.5934,-4.4904,0;2.7972,4.4377,0;2.1536,3.8582,0;3.8009,3.323,0;3.4783,2.1135,0;2.5273,2.4225,0;5.1944,-6.6083,0;6.018,-6.3408,0;4.5358,.9354,0;

Duplicates CHEMBL5199238_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199238_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199238_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199238_t1.sdf

Formula	C₁₇H₁₆N₄O₃S
MW	356.4
InChIKey	ULCBPBPHISRWIJ-DZQCGVKKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	5.3768
PSA	118.42
MR	95.9754
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.05041
PM7_Total_Energy_ev	-4108.16441
PM7_Electronic_Energy_ev	-29712.1182
PM7_Dipole_Debye	7.85306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	362.21
PM7_COSMO_Volue_cubic_ang	403.44
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	2.8279706703910614
OPENEYE_Name	4-[(~{E})-(1-allyl-2-hydroxy-indol-3-yl)azo]benzenesulfonamide
SMILES	c1ccc2c(c1)c(c(n2CC=C)O)N=Nc3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	C=CCn1c(O)c(c2c1cccc2)/N=N/c1ccc(cc1)S(=O)(=O)N
InChI	1/C17H16N4O3S/c1-2-11-21-15-6-4-3-5-14(15)16(17(21)22)20-19-12-7-9-13(10-8-12)25(18,23)24/h2-10,22H,1,11H2,(H2,18,23,24)/f/h18H2
InChI_3D	1S/C17H16N4O3S/c1-2-11-21-15-6-4-3-5-14(15)16(17(21)22)20-19-12-7-9-13(10-8-12)25(18,23)24/h2-10,22H,1,11H2,(H2,18,23,24)/b20-19+
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,17,11,12,9,10,13,14,20,21,18,19,22,23,24,25/E:(7,8)(9,10)(23,24)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;d13;;d15;s16;s13;s10s14s17;;s11w18;s14;;;s12s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s20;s20;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.2686,-2.6277,0;3.6185,-3.1638,0;5.5792,-3.5837,0;3.9291,-4.1198,0;1.736,-.0012,0;1.736,1.0058,0;4.2899,-2.4226,0;4.911,-4.3346,0;2.6938,-.3125,0;3.2858,.5023,0;2.6427,3.9622,0;3.3118,3.219,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.529,-6.2368,0;3.9809,-1.4715,0;4.2858,.5024,0;4.2689,-5.5947,0;6.1711,-4.9767,0;5.22,-5.2857,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.6027,-2.2557,0;3.1296,-3.0591,0;6.0686,-3.6863,0;3.5934,-4.4904,0;2.7972,4.4377,0;2.1536,3.8582,0;3.8009,3.323,0;3.4783,2.1135,0;2.5273,2.4225,0;5.1944,-6.6083,0;6.018,-6.3408,0;4.5358,.9354,0;
Duplicates	CHEMBL5199238_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199238_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199238_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199238_t1.sdf