CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196647_m1_t1 (2539461)

Formula C₂₂H₁₅N₇O₃S

MW 457.47

InChIKey JZSQGOGPVYIKKT-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 4.9124

PSA 159.53

MR 129.205

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.42005

PM7_Total_Energy_ev -5265.37244

PM7_Electronic_Energy_ev -44114.25119

PM7_Dipole_Debye 7.29224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -1.675

PM7_COSMO_Area_square_ang 437.41

PM7_COSMO_Volue_cubic_ang 500.91

PM7_Electron_Affinity_ev 1.675

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.028

PM7_Global_Hardness_ev 3.514

PM7_Global_Softness_ev 0.28457598178713717

PM7_Chemical_Potential_ev -5.189

PM7_Electronigativity_ev 5.189

PM7_Back_Donation_Energy_ev -0.8785

PM7_Electrophilicity_ev 3.8312067444507685

OPENEYE_Name 9-(azidomethyl)-5-[3-(5-thioxo-2~{H}-1,2,4-oxadiazol-3-yl)phenyl]-1~{H}-benzo[g][1,5]benzodiazepine-2,4-dione

SMILES c1cc(cc(c1)N2c3ccc4cc(ccc4c3NC(=O)CC2=O)CN=[N+]=[N-])c5[nH]oc(=S)n5

Canonical_SMILES N=[N]=NCc1ccc2c(c1)ccc1c2NC(=O)CC(=O)N1c1cccc(c1)c1[nH]oc(=S)n1

InChI 1/C22H15N7O3S/c23-28-24-11-12-4-6-16-13(8-12)5-7-17-20(16)25-18(30)10-19(31)29(17)15-3-1-2-14(9-15)21-26-22(33)32-27-21/h1-9H,10-11H2,(H,25,30)(H,26,27,33)/f/h25,27H

InChI_3D 1S/C22H16N7O3S/c23-28-24-11-12-4-6-16-13(8-12)5-7-17-20(16)25-18(30)10-19(31)29(17)15-3-1-2-14(9-15)21-26-22(33)32-27-21/h1-9,23H,10-11H2,(H,25,30)(H,26,27,33)

AuxInfo 1/1/N:1,4,6,5,3,2,7,8,9,21,22,13,10,12,14,11,15,18,19,16,17,20,23,25,27,28,24,26,29,30,31,32,33/F:m/CRV:28.5/rA:48nCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNNOOOSHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;;;s3s8;s2d10;s4d9;s5d8;d6s9;s7;s11d15;s12;;;;s18s19;s13;;s17;s22;d23d25;s16s18;d17s20;s14s15s19;d18;d19;s20s24;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s24;s27;/rC:2.172,-1.515,0;1.067,-7.5263,0;2.3993,-5.2405,0;1.5816,-.7078,0;1.8202,-8.1841,0;1.7634,-2.4334,0;1.646,-4.5827,0;2.9595,-6.8794,0;.1782,-1.7281,0;2.2062,-6.2217,0;1.26,-6.5451,0;.5868,-.8097,0;2.7665,-7.8606,0;.7644,-2.5446,0;.6998,-4.9062,0;.5068,-5.8874,0;;-1.2944,-5.9417,0;-.9466,-4.1737,0;-1.308,.9518,0;-1.5462,-4.9739,0;3.5197,-8.5184,0;6.1654,-8.5293,0;.3118,.9518,0;4.2729,-9.1761,0;5.2192,-8.8527,0;-.3807,-6.3482,0;-1.0015,0,0;.053,-4.1435,0;-2.057,-6.5885,0;-1.4074,-3.2862,0;-.5007,1.5426,0;-2.2592,1.2604,0;2.6692,-1.4619,0;.5938,-7.688,0;2.8724,-5.0788,0;1.7849,-.251,0;1.7237,-8.6747,0;2.0585,-2.837,0;1.7425,-4.0921,0;3.4326,-6.7177,0;-.3192,-1.779,0;-1.9899,-5.2044,0;-1.8696,-4.5926,0;3.8486,-8.1418,0;3.1908,-8.895,0;.7875,1.1056,0;-.3656,-6.848,0;

Duplicates CHEMBL5196647_m1_t1;CHEMBL5222195_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196647_m1_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196647_m1_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196647_m1_t1.sdf

Formula	C₂₂H₁₅N₇O₃S
MW	457.47
InChIKey	JZSQGOGPVYIKKT-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	4.9124
PSA	159.53
MR	129.205
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.42005
PM7_Total_Energy_ev	-5265.37244
PM7_Electronic_Energy_ev	-44114.25119
PM7_Dipole_Debye	7.29224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-1.675
PM7_COSMO_Area_square_ang	437.41
PM7_COSMO_Volue_cubic_ang	500.91
PM7_Electron_Affinity_ev	1.675
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.028
PM7_Global_Hardness_ev	3.514
PM7_Global_Softness_ev	0.28457598178713717
PM7_Chemical_Potential_ev	-5.189
PM7_Electronigativity_ev	5.189
PM7_Back_Donation_Energy_ev	-0.8785
PM7_Electrophilicity_ev	3.8312067444507685
OPENEYE_Name	9-(azidomethyl)-5-[3-(5-thioxo-2~{H}-1,2,4-oxadiazol-3-yl)phenyl]-1~{H}-benzo[g][1,5]benzodiazepine-2,4-dione
SMILES	c1cc(cc(c1)N2c3ccc4cc(ccc4c3NC(=O)CC2=O)CN=[N+]=[N-])c5[nH]oc(=S)n5
Canonical_SMILES	N=[N]=NCc1ccc2c(c1)ccc1c2NC(=O)CC(=O)N1c1cccc(c1)c1[nH]oc(=S)n1
InChI	1/C22H15N7O3S/c23-28-24-11-12-4-6-16-13(8-12)5-7-17-20(16)25-18(30)10-19(31)29(17)15-3-1-2-14(9-15)21-26-22(33)32-27-21/h1-9H,10-11H2,(H,25,30)(H,26,27,33)/f/h25,27H
InChI_3D	1S/C22H16N7O3S/c23-28-24-11-12-4-6-16-13(8-12)5-7-17-20(16)25-18(30)10-19(31)29(17)15-3-1-2-14(9-15)21-26-22(33)32-27-21/h1-9,23H,10-11H2,(H,25,30)(H,26,27,33)
AuxInfo	1/1/N:1,4,6,5,3,2,7,8,9,21,22,13,10,12,14,11,15,18,19,16,17,20,23,25,27,28,24,26,29,30,31,32,33/F:m/CRV:28.5/rA:48nCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNNOOOSHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;;;s3s8;s2d10;s4d9;s5d8;d6s9;s7;s11d15;s12;;;;s18s19;s13;;s17;s22;d23d25;s16s18;d17s20;s14s15s19;d18;d19;s20s24;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s24;s27;/rC:2.172,-1.515,0;1.067,-7.5263,0;2.3993,-5.2405,0;1.5816,-.7078,0;1.8202,-8.1841,0;1.7634,-2.4334,0;1.646,-4.5827,0;2.9595,-6.8794,0;.1782,-1.7281,0;2.2062,-6.2217,0;1.26,-6.5451,0;.5868,-.8097,0;2.7665,-7.8606,0;.7644,-2.5446,0;.6998,-4.9062,0;.5068,-5.8874,0;;-1.2944,-5.9417,0;-.9466,-4.1737,0;-1.308,.9518,0;-1.5462,-4.9739,0;3.5197,-8.5184,0;6.1654,-8.5293,0;.3118,.9518,0;4.2729,-9.1761,0;5.2192,-8.8527,0;-.3807,-6.3482,0;-1.0015,0,0;.053,-4.1435,0;-2.057,-6.5885,0;-1.4074,-3.2862,0;-.5007,1.5426,0;-2.2592,1.2604,0;2.6692,-1.4619,0;.5938,-7.688,0;2.8724,-5.0788,0;1.7849,-.251,0;1.7237,-8.6747,0;2.0585,-2.837,0;1.7425,-4.0921,0;3.4326,-6.7177,0;-.3192,-1.779,0;-1.9899,-5.2044,0;-1.8696,-4.5926,0;3.8486,-8.1418,0;3.1908,-8.895,0;.7875,1.1056,0;-.3656,-6.848,0;
Duplicates	CHEMBL5196647_m1_t1;CHEMBL5222195_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196647_m1_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196647_m1_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196647_m1_t1.sdf