CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193263_m2_t0 (2535742)

Formula C₂₂H₁₄BrN₇O₃S

MW 536.36

InChIKey ZXEZUQGIVPOGTN-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 34

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 1

XLogP3 0

XLogP 3.23

logP 5.6749

PSA 159.53

MR 136.905

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.94077

PM7_Total_Energy_ev -5474.56567

PM7_Electronic_Energy_ev -46849.81583

PM7_Dipole_Debye 9.04723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -1.987

PM7_COSMO_Area_square_ang 452.79

PM7_COSMO_Volue_cubic_ang 527.68

PM7_Electron_Affinity_ev 1.987

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 6.958

PM7_Global_Hardness_ev 3.479

PM7_Global_Softness_ev 0.2874389192296637

PM7_Chemical_Potential_ev -5.466

PM7_Electronigativity_ev 5.466

PM7_Back_Donation_Energy_ev -0.86975

PM7_Electrophilicity_ev 4.293928715148031

OPENEYE_Name 9-(azidomethyl)-7-bromo-5-[3-(5-thioxo-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]-1~{H}-benzo[g][1,5]benzodiazepine-2,4-dione

SMILES c1cc(cc(c1)N2c3cc(c4cc(ccc4c3NC(=O)CC2=O)CN=[N+]=[N-])Br)c5noc(=S)[nH]5

Canonical_SMILES N=[N]=NCc1ccc2c(c1)c(Br)cc1c2NC(=O)CC(=O)N1c1cccc(c1)c1noc(=S)[nH]1

InChI 1/C22H14BrN7O3S/c23-16-8-17-20(14-5-4-11(6-15(14)16)10-25-29-24)26-18(31)9-19(32)30(17)13-3-1-2-12(7-13)21-27-22(34)33-28-21/h1-8H,9-10H2,(H,26,31)(H,27,28,34)/f/h26-27H

InChI_3D 1S/C22H15BrN7O3S/c23-16-8-17-20(14-5-4-11(6-15(14)16)10-25-29-24)26-18(31)9-19(32)30(17)13-3-1-2-12(7-13)21-27-22(34)33-28-21/h1-8,24H,9-10H2,(H,26,31)(H,27,28,34)

AuxInfo 1/1/N:1,3,5,4,2,6,7,8,21,22,12,11,13,9,10,16,14,18,19,15,17,20,34,23,25,27,28,24,26,29,30,31,32,33/F:m/CRV:29.5/rA:48nCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNNOOOSBrHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2;s6s9;s3d7;s4d6;d5s7;d8;d9s14;s8d10;s11;;;;s18s19;s12;;d17;s22;d23d25;s15s18;s17s20;s13s14s19;d18;d19;s20s24;d20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s27;s28;/rC:2.172,-1.515,0;1.067,-7.5263,0;1.5816,-.7078,0;1.8202,-8.1841,0;1.7634,-2.4334,0;2.9595,-6.8794,0;.1782,-1.7281,0;1.646,-4.5827,0;1.26,-6.5451,0;2.2062,-6.2217,0;.5868,-.8097,0;2.7665,-7.8606,0;.7644,-2.5446,0;.6998,-4.9062,0;.5068,-5.8874,0;2.3993,-5.2405,0;;-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;3.3455,-4.9171,0;2.6692,-1.4619,0;.5938,-7.688,0;1.7849,-.251,0;1.7237,-8.6747,0;2.0585,-2.837,0;3.4326,-6.7177,0;-.3192,-1.779,0;1.7425,-4.0921,0;-1.9899,-5.2044,0;-1.8696,-4.5926,0;3.8486,-8.1418,0;3.1908,-8.895,0;-.3656,-6.848,0;-1.2959,-.4041,0;

Duplicates CHEMBL5193263_m2_t0;CHEMBL5222482_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193263_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193263_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193263_m2_t0.sdf

Formula	C₂₂H₁₄BrN₇O₃S
MW	536.36
InChIKey	ZXEZUQGIVPOGTN-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	34
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	1
XLogP3	0
XLogP	3.23
logP	5.6749
PSA	159.53
MR	136.905
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.94077
PM7_Total_Energy_ev	-5474.56567
PM7_Electronic_Energy_ev	-46849.81583
PM7_Dipole_Debye	9.04723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-1.987
PM7_COSMO_Area_square_ang	452.79
PM7_COSMO_Volue_cubic_ang	527.68
PM7_Electron_Affinity_ev	1.987
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	6.958
PM7_Global_Hardness_ev	3.479
PM7_Global_Softness_ev	0.2874389192296637
PM7_Chemical_Potential_ev	-5.466
PM7_Electronigativity_ev	5.466
PM7_Back_Donation_Energy_ev	-0.86975
PM7_Electrophilicity_ev	4.293928715148031
OPENEYE_Name	9-(azidomethyl)-7-bromo-5-[3-(5-thioxo-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]-1~{H}-benzo[g][1,5]benzodiazepine-2,4-dione
SMILES	c1cc(cc(c1)N2c3cc(c4cc(ccc4c3NC(=O)CC2=O)CN=[N+]=[N-])Br)c5noc(=S)[nH]5
Canonical_SMILES	N=[N]=NCc1ccc2c(c1)c(Br)cc1c2NC(=O)CC(=O)N1c1cccc(c1)c1noc(=S)[nH]1
InChI	1/C22H14BrN7O3S/c23-16-8-17-20(14-5-4-11(6-15(14)16)10-25-29-24)26-18(31)9-19(32)30(17)13-3-1-2-12(7-13)21-27-22(34)33-28-21/h1-8H,9-10H2,(H,26,31)(H,27,28,34)/f/h26-27H
InChI_3D	1S/C22H15BrN7O3S/c23-16-8-17-20(14-5-4-11(6-15(14)16)10-25-29-24)26-18(31)9-19(32)30(17)13-3-1-2-12(7-13)21-27-22(34)33-28-21/h1-8,24H,9-10H2,(H,26,31)(H,27,28,34)
AuxInfo	1/1/N:1,3,5,4,2,6,7,8,21,22,12,11,13,9,10,16,14,18,19,15,17,20,34,23,25,27,28,24,26,29,30,31,32,33/F:m/CRV:29.5/rA:48nCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNNOOOSBrHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2;s6s9;s3d7;s4d6;d5s7;d8;d9s14;s8d10;s11;;;;s18s19;s12;;d17;s22;d23d25;s15s18;s17s20;s13s14s19;d18;d19;s20s24;d20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s27;s28;/rC:2.172,-1.515,0;1.067,-7.5263,0;1.5816,-.7078,0;1.8202,-8.1841,0;1.7634,-2.4334,0;2.9595,-6.8794,0;.1782,-1.7281,0;1.646,-4.5827,0;1.26,-6.5451,0;2.2062,-6.2217,0;.5868,-.8097,0;2.7665,-7.8606,0;.7644,-2.5446,0;.6998,-4.9062,0;.5068,-5.8874,0;2.3993,-5.2405,0;;-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;3.3455,-4.9171,0;2.6692,-1.4619,0;.5938,-7.688,0;1.7849,-.251,0;1.7237,-8.6747,0;2.0585,-2.837,0;3.4326,-6.7177,0;-.3192,-1.779,0;1.7425,-4.0921,0;-1.9899,-5.2044,0;-1.8696,-4.5926,0;3.8486,-8.1418,0;3.1908,-8.895,0;-.3656,-6.848,0;-1.2959,-.4041,0;
Duplicates	CHEMBL5193263_m2_t0;CHEMBL5222482_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193263_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193263_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193263_m2_t0.sdf