CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196895_s0_t1 (2539743)

Formula C₂₀H₂₃N₈O₃S

MW 455.51

InChIKey RKVSVTJFZYAJLD-JYDWXDAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.18

logP 0.81228

PSA 160.97

MR 121.786

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 259.00685

PM7_Total_Energy_ev -5307.08365

PM7_Electronic_Energy_ev -43447.08524

PM7_Dipole_Debye 33.23232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.486

PM7_LUMO_Energy_ev -7.236

PM7_COSMO_Area_square_ang 457.53

PM7_COSMO_Volue_cubic_ang 507.1

PM7_Electron_Affinity_ev 7.236

PM7_Ionization_Energy_ev 10.486

PM7_Energy_Gap_ev 3.25

PM7_Global_Hardness_ev 1.625

PM7_Global_Softness_ev 0.6153846153846154

PM7_Chemical_Potential_ev -8.861

PM7_Electronigativity_ev 8.861

PM7_Back_Donation_Energy_ev -0.40625

PM7_Electrophilicity_ev 24.15917569230769

OPENEYE_Name (3~{S})-1-cyano-~{N}-[5-[(1~{Z})-1-[[(2~{R})-tetrahydrofuran-2-yl]methylene]triazol-1-ium-4-carbonyl]-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide

SMILES C(#N)N1CCC(C1)C(=O)Nc2nc3c(s2)CN(CC3)C(=O)C4=C[N+](=CC5CCCO5)N=N4

Canonical_SMILES N#CN1CC[C@@H](C1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)c1nn/n(=C[C@H]2CCCO2)/c1

InChI 1/C20H22N8O3S/c21-12-26-5-3-13(8-26)18(29)23-20-22-15-4-6-27(11-17(15)32-20)19(30)16-10-28(25-24-16)9-14-2-1-7-31-14/h9-10,13-14H,1-8,11H2/p+1/fC20H23N8O3S/h23H/q+1

InChI_3D 1S/C20H23N8O3S/c21-12-26-5-3-13(8-26)18(29)23-20-22-15-4-6-27(11-17(15)32-20)19(30)16-10-28(25-24-16)9-14-2-1-7-31-14/h9-10,13-14H,1-8,11H2,(H,22,23,29)/b28-9-/t13-,14+/m0/s1

AuxInfo 1/5/N:11,12,13,9,15,14,17,16,20,5,10,1,18,19,2,6,3,8,7,4,21,22,28,23,24,25,26,27,30,29,31,32/F:m/CRV:28+1,29-1/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d5;s6;;s2;s3;;s11;;s9;s13;;s11;s8s13s16;s12;s19;t1;s2d4;s6;d23;s1s15s16;s7s10s14;s5w20s24;s4s8;d7;d8;s17s19;s3s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s28;/rC:7.5593,3.7496,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-1.6804,3.0897,0;-.8705,2.5032,0;-.8675,1.5032,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;-.3705,6.857,0;-1.3657,6.7455,0;7.515,1.1588,0;;8.0141,2.0253,0;6.4302,2.3645,0;.0401,5.9453,0;6.5357,1.3685,0;-1.5696,5.7649,0;-1.9711,4.849,0;7.7703,4.7271,0;2.6938,-.3125,0;-.0627,3.0954,0;-.374,4.0473,0;7.3484,2.772,0;0,1.0058,0;-1.3786,4.0434,0;4.2858,.5024,0;-1.732,1.0007,0;4.2857,2.2344,0;-.6964,5.2683,0;2.6938,1.3169,0;-2.1552,2.9329,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.4773,7.3455,0;.1043,7.014,0;-1.8633,6.7952,0;-1.3688,7.2455,0;7.3602,.6834,0;7.9719,.9555,0;-.1701,-.4702,0;-.4925,.0863,0;8.4183,1.731,0;8.3497,2.3959,0;6.2759,2.8401,0;5.9411,2.2605,0;.4716,6.198,0;.3373,5.5432,0;6.4831,.8713,0;-2.0459,5.917,0;-2.468,4.7939,0;4.5358,.0694,0;

Duplicates CHEMBL5196895_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196895_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196895_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196895_s0_t1.sdf

Formula	C₂₀H₂₃N₈O₃S
MW	455.51
InChIKey	RKVSVTJFZYAJLD-JYDWXDAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.18
logP	0.81228
PSA	160.97
MR	121.786
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	259.00685
PM7_Total_Energy_ev	-5307.08365
PM7_Electronic_Energy_ev	-43447.08524
PM7_Dipole_Debye	33.23232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.486
PM7_LUMO_Energy_ev	-7.236
PM7_COSMO_Area_square_ang	457.53
PM7_COSMO_Volue_cubic_ang	507.1
PM7_Electron_Affinity_ev	7.236
PM7_Ionization_Energy_ev	10.486
PM7_Energy_Gap_ev	3.25
PM7_Global_Hardness_ev	1.625
PM7_Global_Softness_ev	0.6153846153846154
PM7_Chemical_Potential_ev	-8.861
PM7_Electronigativity_ev	8.861
PM7_Back_Donation_Energy_ev	-0.40625
PM7_Electrophilicity_ev	24.15917569230769
OPENEYE_Name	(3~{S})-1-cyano-~{N}-[5-[(1~{Z})-1-[[(2~{R})-tetrahydrofuran-2-yl]methylene]triazol-1-ium-4-carbonyl]-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide
SMILES	C(#N)N1CCC(C1)C(=O)Nc2nc3c(s2)CN(CC3)C(=O)C4=C[N+](=CC5CCCO5)N=N4
Canonical_SMILES	N#CN1CC[C@@H](C1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)c1nn/n(=C[C@H]2CCCO2)/c1
InChI	1/C20H22N8O3S/c21-12-26-5-3-13(8-26)18(29)23-20-22-15-4-6-27(11-17(15)32-20)19(30)16-10-28(25-24-16)9-14-2-1-7-31-14/h9-10,13-14H,1-8,11H2/p+1/fC20H23N8O3S/h23H/q+1
InChI_3D	1S/C20H23N8O3S/c21-12-26-5-3-13(8-26)18(29)23-20-22-15-4-6-27(11-17(15)32-20)19(30)16-10-28(25-24-16)9-14-2-1-7-31-14/h9-10,13-14H,1-8,11H2,(H,22,23,29)/b28-9-/t13-,14+/m0/s1
AuxInfo	1/5/N:11,12,13,9,15,14,17,16,20,5,10,1,18,19,2,6,3,8,7,4,21,22,28,23,24,25,26,27,30,29,31,32/F:m/CRV:28+1,29-1/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d5;s6;;s2;s3;;s11;;s9;s13;;s11;s8s13s16;s12;s19;t1;s2d4;s6;d23;s1s15s16;s7s10s14;s5w20s24;s4s8;d7;d8;s17s19;s3s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s28;/rC:7.5593,3.7496,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-1.6804,3.0897,0;-.8705,2.5032,0;-.8675,1.5032,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;-.3705,6.857,0;-1.3657,6.7455,0;7.515,1.1588,0;;8.0141,2.0253,0;6.4302,2.3645,0;.0401,5.9453,0;6.5357,1.3685,0;-1.5696,5.7649,0;-1.9711,4.849,0;7.7703,4.7271,0;2.6938,-.3125,0;-.0627,3.0954,0;-.374,4.0473,0;7.3484,2.772,0;0,1.0058,0;-1.3786,4.0434,0;4.2858,.5024,0;-1.732,1.0007,0;4.2857,2.2344,0;-.6964,5.2683,0;2.6938,1.3169,0;-2.1552,2.9329,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.4773,7.3455,0;.1043,7.014,0;-1.8633,6.7952,0;-1.3688,7.2455,0;7.3602,.6834,0;7.9719,.9555,0;-.1701,-.4702,0;-.4925,.0863,0;8.4183,1.731,0;8.3497,2.3959,0;6.2759,2.8401,0;5.9411,2.2605,0;.4716,6.198,0;.3373,5.5432,0;6.4831,.8713,0;-2.0459,5.917,0;-2.468,4.7939,0;4.5358,.0694,0;
Duplicates	CHEMBL5196895_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196895_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196895_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196895_s0_t1.sdf