CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08126_s0_t0 (7679)

Formula C₁₆H₁₅N₅O₃S

MW 357.39

InChIKey DMCRNUMVSATRTP-XBVDRUKXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 3.7462

PSA 145.55

MR 97.8802

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.49063

PM7_Total_Energy_ev -4160.40814

PM7_Electronic_Energy_ev -29512.20455

PM7_Dipole_Debye 7.65213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 354.59

PM7_COSMO_Volue_cubic_ang 389.98

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 3.3903749830921144

OPENEYE_Name 1-[4-[[(~{Z})-(2-oxoindolin-3-ylidene)methyl]amino]phenyl]sulfonylguanidine

SMILES c1ccc2c(c1)C(=CNc3ccc(cc3)S(=O)(=O)NC(=N)N)C(=O)N2

Canonical_SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)N/C=C/1C(=O)Nc2c1cccc2

InChI 1/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/f/h17,20-21H,18H2

InChI_3D 1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,15,11,12,9,13,10,14,16,17,19,20,18,21,22,23,24,25/E:(5,6)(7,8)(17,18)(23,24)/F:m/E:(5,6)(7,8)(23,24)/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s13;w13;;w16;s10s14;s16;s11s15;s16;d14;;;s12s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s18;s19;s19;s20;s21;/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;3.0028,-1.2636,0;6.5071,-6.4447,0;7.1763,-5.7016,0;2.6938,1.3169,0;6.8161,-7.3958,0;3.9809,-1.4715,0;5.529,-6.2368,0;4.2858,.5024,0;6.1711,-4.9767,0;4.2689,-5.5947,0;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;2.6682,-1.6351,0;7.6653,-5.8056,0;2.8483,1.7924,0;7.3051,-7.4998,0;6.4815,-7.7674,0;4.3155,-1.1,0;5.1944,-6.6083,0;

Duplicates DB08126_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08126_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08126_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08126_s0_t0.sdf

Formula	C₁₆H₁₅N₅O₃S
MW	357.39
InChIKey	DMCRNUMVSATRTP-XBVDRUKXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	3.7462
PSA	145.55
MR	97.8802
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.49063
PM7_Total_Energy_ev	-4160.40814
PM7_Electronic_Energy_ev	-29512.20455
PM7_Dipole_Debye	7.65213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	354.59
PM7_COSMO_Volue_cubic_ang	389.98
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	3.3903749830921144
OPENEYE_Name	1-[4-[[(~{Z})-(2-oxoindolin-3-ylidene)methyl]amino]phenyl]sulfonylguanidine
SMILES	c1ccc2c(c1)C(=CNc3ccc(cc3)S(=O)(=O)NC(=N)N)C(=O)N2
Canonical_SMILES	NC(=N)NS(=O)(=O)c1ccc(cc1)N/C=C/1C(=O)Nc2c1cccc2
InChI	1/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/f/h17,20-21H,18H2
InChI_3D	1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,15,11,12,9,13,10,14,16,17,19,20,18,21,22,23,24,25/E:(5,6)(7,8)(17,18)(23,24)/F:m/E:(5,6)(7,8)(23,24)/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s13;w13;;w16;s10s14;s16;s11s15;s16;d14;;;s12s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s18;s19;s19;s20;s21;/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;3.0028,-1.2636,0;6.5071,-6.4447,0;7.1763,-5.7016,0;2.6938,1.3169,0;6.8161,-7.3958,0;3.9809,-1.4715,0;5.529,-6.2368,0;4.2858,.5024,0;6.1711,-4.9767,0;4.2689,-5.5947,0;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;2.6682,-1.6351,0;7.6653,-5.8056,0;2.8483,1.7924,0;7.3051,-7.4998,0;6.4815,-7.7674,0;4.3155,-1.1,0;5.1944,-6.6083,0;
Duplicates	DB08126_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08126_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08126_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08126_s0_t0.sdf