CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102214_s0_t1 (2375)

Formula C₁₇H₁₃N₄O₃S

MW 353.37

InChIKey TYOKZAHZTNLBTN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 0.6632

PSA 126.15

MR 102.719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 301.42696

PM7_Total_Energy_ev -4056.21966

PM7_Electronic_Energy_ev -32822.68753

PM7_Dipole_Debye 12.1493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.337

PM7_LUMO_Energy_ev -8.194

PM7_COSMO_Area_square_ang 298.99

PM7_COSMO_Volue_cubic_ang 383.55

PM7_Electron_Affinity_ev 8.194

PM7_Ionization_Energy_ev 11.337

PM7_Energy_Gap_ev 3.143

PM7_Global_Hardness_ev 1.5715

PM7_Global_Softness_ev 0.6363347120585428

PM7_Chemical_Potential_ev -9.7655

PM7_Electronigativity_ev 9.7655

PM7_Back_Donation_Energy_ev -0.392875

PM7_Electrophilicity_ev 30.342026805599744

OPENEYE_Name [4-[[(5~{S})-2,4-dioxothiazolidin-3-id-5-yl]methyl]phenyl]-(3-methylimidazo[4,5-b]pyridin-3-ium-2-ylidene)oxonium

SMILES c1cc(ccc1CC2C(=O)[N-]C(=O)S2)[O+]=C3N=c4cccnc4=[N+]3C

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)/[O]=C/1N=c2c(=[N]1C)nccc2

InChI 1/C17H13N4O3S/c1-21-14-12(3-2-8-18-14)19-16(21)24-11-6-4-10(5-7-11)9-13-15(22)20-17(23)25-13/h2-8,13H,9H2,1H3/q+1

InChI_3D 1S/C17H14N4O3S/c1-21-14-12(3-2-8-18-14)19-16(21)24-11-6-4-10(5-7-11)9-13-15(22)20-17(23)25-13/h2-8,13H,9H2,1H3,(H,20,22,23)/t13-/m0/s1

AuxInfo 1/0/N:16,7,8,1,2,3,4,9,17,5,6,10,15,11,12,14,13,18,19,20,21,22,23,24,25/E:(4,5)(6,7)/CRV:20-1,21+1,24+1/rA:38cCCCCCCCCCCCCCCCCCNNN-N+OOO+SHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s10;;;;s12;;s5s15;d9s11;d10s14;s12s13;d11s14s16;d12;d13;s6w14;s13s15;s1;s2;s3;s4;s7;s8;s9;s15;s16;s16;s16;s17;s17;/rC:4.7908,2.1065,0;6.2934,1.2391,0;4.2883,1.2359,0;5.7909,.3685,0;5.7908,2.1036,0;4.7857,.3625,0;;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;6.2513,4.8901,0;7.3359,6.0959,0;3.2858,-.5036,0;7.1657,4.4853,0;3.0028,-2.2695,0;6.2908,2.9697,0;.868,-1.5037,0;2.6938,.311,0;6.3565,5.886,0;2.6938,-1.3184,0;5.3856,4.3895,0;7.742,7.0098,0;4.2858,-.5035,0;7.838,5.2259,0;4.5414,2.5398,0;6.7934,1.2398,0;3.7883,1.2374,0;6.0422,-.0638,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;7.5696,4.1906,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;6.7238,2.7197,0;5.8578,3.2197,0;

Duplicates CHEMBL102214_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102214_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102214_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102214_s0_t1.sdf

Formula	C₁₇H₁₃N₄O₃S
MW	353.37
InChIKey	TYOKZAHZTNLBTN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	0.6632
PSA	126.15
MR	102.719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	301.42696
PM7_Total_Energy_ev	-4056.21966
PM7_Electronic_Energy_ev	-32822.68753
PM7_Dipole_Debye	12.1493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.337
PM7_LUMO_Energy_ev	-8.194
PM7_COSMO_Area_square_ang	298.99
PM7_COSMO_Volue_cubic_ang	383.55
PM7_Electron_Affinity_ev	8.194
PM7_Ionization_Energy_ev	11.337
PM7_Energy_Gap_ev	3.143
PM7_Global_Hardness_ev	1.5715
PM7_Global_Softness_ev	0.6363347120585428
PM7_Chemical_Potential_ev	-9.7655
PM7_Electronigativity_ev	9.7655
PM7_Back_Donation_Energy_ev	-0.392875
PM7_Electrophilicity_ev	30.342026805599744
OPENEYE_Name	[4-[[(5~{S})-2,4-dioxothiazolidin-3-id-5-yl]methyl]phenyl]-(3-methylimidazo[4,5-b]pyridin-3-ium-2-ylidene)oxonium
SMILES	c1cc(ccc1CC2C(=O)[N-]C(=O)S2)[O+]=C3N=c4cccnc4=[N+]3C
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)/[O]=C/1N=c2c(=[N]1C)nccc2
InChI	1/C17H13N4O3S/c1-21-14-12(3-2-8-18-14)19-16(21)24-11-6-4-10(5-7-11)9-13-15(22)20-17(23)25-13/h2-8,13H,9H2,1H3/q+1
InChI_3D	1S/C17H14N4O3S/c1-21-14-12(3-2-8-18-14)19-16(21)24-11-6-4-10(5-7-11)9-13-15(22)20-17(23)25-13/h2-8,13H,9H2,1H3,(H,20,22,23)/t13-/m0/s1
AuxInfo	1/0/N:16,7,8,1,2,3,4,9,17,5,6,10,15,11,12,14,13,18,19,20,21,22,23,24,25/E:(4,5)(6,7)/CRV:20-1,21+1,24+1/rA:38cCCCCCCCCCCCCCCCCCNNN-N+OOO+SHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s10;;;;s12;;s5s15;d9s11;d10s14;s12s13;d11s14s16;d12;d13;s6w14;s13s15;s1;s2;s3;s4;s7;s8;s9;s15;s16;s16;s16;s17;s17;/rC:4.7908,2.1065,0;6.2934,1.2391,0;4.2883,1.2359,0;5.7909,.3685,0;5.7908,2.1036,0;4.7857,.3625,0;;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;6.2513,4.8901,0;7.3359,6.0959,0;3.2858,-.5036,0;7.1657,4.4853,0;3.0028,-2.2695,0;6.2908,2.9697,0;.868,-1.5037,0;2.6938,.311,0;6.3565,5.886,0;2.6938,-1.3184,0;5.3856,4.3895,0;7.742,7.0098,0;4.2858,-.5035,0;7.838,5.2259,0;4.5414,2.5398,0;6.7934,1.2398,0;3.7883,1.2374,0;6.0422,-.0638,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;7.5696,4.1906,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;6.7238,2.7197,0;5.8578,3.2197,0;
Duplicates	CHEMBL102214_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102214_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102214_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102214_s0_t1.sdf