CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190022_t0 (2532186)

Formula C₂₀H₁₄ClN₇O₄S

MW 483.89

InChIKey FAZKJOWVKSKUGD-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 4.38

logP 4.5318

PSA 173.16

MR 121.616

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.17288

PM7_Total_Energy_ev -5566.33064

PM7_Electronic_Energy_ev -45781.76496

PM7_Dipole_Debye 6.94515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -1.688

PM7_COSMO_Area_square_ang 432.09

PM7_COSMO_Volue_cubic_ang 526.2

PM7_Electron_Affinity_ev 1.688

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -5.3295

PM7_Electronigativity_ev 5.3295

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 3.899982184539338

OPENEYE_Name ~{N}-[(~{E})-[5-(2-chloro-5-nitro-phenyl)-2-furyl]methyleneamino]-2-(1-phenyltetrazol-5-yl)sulfanyl-acetamide

SMILES c1ccc(cc1)n2c(nnn2)SCC(=O)NN=Cc3ccc(o3)c4cc(ccc4Cl)[N+](=O)[O-]

Canonical_SMILES O=C(CSc1nnnn1c1ccccc1)N/N=C/c1ccc(o1)c1cc(ccc1Cl)[N](=O)O

InChI 1/C20H14ClN7O4S/c21-17-8-6-14(28(30)31)10-16(17)18-9-7-15(32-18)11-22-23-19(29)12-33-20-24-25-26-27(20)13-4-2-1-3-5-13/h1-11H,12H2,(H,23,29)/f/h23H

InChI_3D 1S/C20H15ClN7O4S/c21-17-8-6-14(28(30)31)10-16(17)18-9-7-15(32-18)11-22-23-19(29)12-33-20-24-25-26-27(20)13-4-2-1-3-5-13/h1-11H,12H2,(H,23,29)(H,30,31)/b22-11+

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,10,18,20,12,13,16,11,14,15,19,17,33,24,26,21,22,23,25,27,29,28,30,31,32/E:(2,3)(4,5)(30,31)/F:m/E:m/CRV:28.5/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;;s10;d4s5;s6d10;s7d11;d8s11;d9;;s16;;s19;d17;s21;d22;w18;s12s17s23;s19s24;s13;s27;d19;d27;s15s16;s17s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;s20;s26;/rC:.8027,3.6013,0;1.671,3.1051,0;-.064,3.1025,0;1.6725,2.0999,0;-.0625,2.0973,0;-7.9715,-5.3166,0;-7.5674,-4.3962,0;-4.316,-5.7305,0;-3.4018,-5.3215,0;-6.3828,-6.0141,0;-5.9788,-5.0936,0;.8058,1.5909,0;-7.3771,-6.1209,0;-6.569,-4.2801,0;-4.9845,-4.9869,0;-3.5059,-4.3253,0;;-2.7631,-3.6559,0;-2.4369,-1.0303,0;-1.694,-.3609,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;-2.9714,-2.6778,0;.8073,.5909,0;-2.2286,-2.0084,0;-7.7791,-7.0365,0;-7.1871,-7.8425,0;-3.3881,-.7217,0;-8.7731,-7.1462,0;-4.4889,-4.1179,0;-.9512,.3086,0;-6.167,-3.3644,0;.8019,4.1013,0;2.1032,3.3564,0;-.4971,3.3524,0;2.1066,1.8519,0;-.4959,1.8479,0;-8.4684,-5.3722,0;-7.8646,-3.9941,0;-4.4197,-6.2196,0;-2.9686,-5.5712,0;-6.0874,-6.4175,0;-2.2875,-3.8102,0;-2.0288,.0106,0;-1.3593,-.7323,0;-1.753,-2.1627,0;

Duplicates CHEMBL5190022_t0;CHEMBL5190022_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190022_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190022_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190022_t0.sdf

Formula	C₂₀H₁₄ClN₇O₄S
MW	483.89
InChIKey	FAZKJOWVKSKUGD-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	4.38
logP	4.5318
PSA	173.16
MR	121.616
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.17288
PM7_Total_Energy_ev	-5566.33064
PM7_Electronic_Energy_ev	-45781.76496
PM7_Dipole_Debye	6.94515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-1.688
PM7_COSMO_Area_square_ang	432.09
PM7_COSMO_Volue_cubic_ang	526.2
PM7_Electron_Affinity_ev	1.688
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-5.3295
PM7_Electronigativity_ev	5.3295
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	3.899982184539338
OPENEYE_Name	~{N}-[(~{E})-[5-(2-chloro-5-nitro-phenyl)-2-furyl]methyleneamino]-2-(1-phenyltetrazol-5-yl)sulfanyl-acetamide
SMILES	c1ccc(cc1)n2c(nnn2)SCC(=O)NN=Cc3ccc(o3)c4cc(ccc4Cl)[N+](=O)[O-]
Canonical_SMILES	O=C(CSc1nnnn1c1ccccc1)N/N=C/c1ccc(o1)c1cc(ccc1Cl)[N](=O)O
InChI	1/C20H14ClN7O4S/c21-17-8-6-14(28(30)31)10-16(17)18-9-7-15(32-18)11-22-23-19(29)12-33-20-24-25-26-27(20)13-4-2-1-3-5-13/h1-11H,12H2,(H,23,29)/f/h23H
InChI_3D	1S/C20H15ClN7O4S/c21-17-8-6-14(28(30)31)10-16(17)18-9-7-15(32-18)11-22-23-19(29)12-33-20-24-25-26-27(20)13-4-2-1-3-5-13/h1-11H,12H2,(H,23,29)(H,30,31)/b22-11+
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,10,18,20,12,13,16,11,14,15,19,17,33,24,26,21,22,23,25,27,29,28,30,31,32/E:(2,3)(4,5)(30,31)/F:m/E:m/CRV:28.5/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;;s10;d4s5;s6d10;s7d11;d8s11;d9;;s16;;s19;d17;s21;d22;w18;s12s17s23;s19s24;s13;s27;d19;d27;s15s16;s17s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;s20;s26;/rC:.8027,3.6013,0;1.671,3.1051,0;-.064,3.1025,0;1.6725,2.0999,0;-.0625,2.0973,0;-7.9715,-5.3166,0;-7.5674,-4.3962,0;-4.316,-5.7305,0;-3.4018,-5.3215,0;-6.3828,-6.0141,0;-5.9788,-5.0936,0;.8058,1.5909,0;-7.3771,-6.1209,0;-6.569,-4.2801,0;-4.9845,-4.9869,0;-3.5059,-4.3253,0;;-2.7631,-3.6559,0;-2.4369,-1.0303,0;-1.694,-.3609,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;-2.9714,-2.6778,0;.8073,.5909,0;-2.2286,-2.0084,0;-7.7791,-7.0365,0;-7.1871,-7.8425,0;-3.3881,-.7217,0;-8.7731,-7.1462,0;-4.4889,-4.1179,0;-.9512,.3086,0;-6.167,-3.3644,0;.8019,4.1013,0;2.1032,3.3564,0;-.4971,3.3524,0;2.1066,1.8519,0;-.4959,1.8479,0;-8.4684,-5.3722,0;-7.8646,-3.9941,0;-4.4197,-6.2196,0;-2.9686,-5.5712,0;-6.0874,-6.4175,0;-2.2875,-3.8102,0;-2.0288,.0106,0;-1.3593,-.7323,0;-1.753,-2.1627,0;
Duplicates	CHEMBL5190022_t0;CHEMBL5190022_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190022_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190022_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190022_t0.sdf