CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188123_t0 (2530069)

Formula C₁₈H₁₅BrN₂O₃S

MW 419.29

InChIKey RUUYMAARSASWBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.3938

PSA 96.49

MR 102.74

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.71746

PM7_Total_Energy_ev -4069.71376

PM7_Electronic_Energy_ev -30003.29246

PM7_Dipole_Debye 3.88348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -1.336

PM7_COSMO_Area_square_ang 373.45

PM7_COSMO_Volue_cubic_ang 414.89

PM7_Electron_Affinity_ev 1.336

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 3.4254632034632033

OPENEYE_Name ethyl (5~{Z})-2-(2-bromoanilino)-4-oxo-5-(1~{H}-pyrrol-2-ylmethylene)thiophene-3-carboxylate

SMILES c1ccc(c(c1)NC2=C(C(=O)C(=Cc3ccc[nH]3)S2)C(=O)OCC)Br

Canonical_SMILES CCOC(=O)C1=C(S/C(=Cc2[nH]ccc2)/C1=O)Nc1ccccc1Br

InChI 1/C18H15BrN2O3S/c1-2-24-18(23)15-16(22)14(10-11-6-5-9-20-11)25-17(15)21-13-8-4-3-7-12(13)19/h3-10,20-21H,2H2,1H3

InChI_3D 1S/C18H15BrN2O3S/c1-2-24-18(23)15-16(22)14(10-11-6-5-9-20-11)25-17(15)21-13-8-4-3-7-12(13)19/h3-10,20-21H,2H2,1H3/b14-10-

AuxInfo 1/0/N:17,18,2,1,3,6,5,4,7,15,10,9,8,14,11,13,12,16,25,19,20,21,22,23,24/rA:40nCCCCCCCCCCCCCCCCCCNNOOOSBrHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;;d11;s11;s13;s10w14;s11;;s17;s7s10;s8s12;d13;d16;s16s18;s12s14;s9;s1;s2;s3;s4;s5;s6;s7;s15;s17;s17;s17;s18;s18;s19;s20;/rC:-.4861,5.8999,0;-1.0812,5.0962,0;;.5081,5.7921,0;-.678,4.1754,0;1.0015,0,0;-.3065,.9518,0;.9113,4.8713,0;.3203,4.0583,0;1.3133,.9518,0;3.2873,3.6407,0;2.3093,3.8487,0;3.3892,2.6444,0;2.4741,2.2373,0;2.2648,1.2595,0;4.0315,4.3087,0;6.4703,5.3343,0;5.7262,4.6663,0;.5008,1.5426,0;1.9055,4.7636,0;4.2544,2.143,0;3.825,5.2871,0;4.9821,3.9982,0;1.8037,2.9855,0;.7214,3.1422,0;-.6866,6.3579,0;-1.5781,5.1523,0;-.2944,-.4041,0;.8039,6.1952,0;-.9756,3.7736,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;6.8043,4.9622,0;6.1363,5.7064,0;6.8424,5.6683,0;5.3922,5.0383,0;6.0602,4.2942,0;.5,2.0426,0;2.2007,5.1671,0;

Duplicates CHEMBL5188123_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188123_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188123_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188123_t0.sdf

Formula	C₁₈H₁₅BrN₂O₃S
MW	419.29
InChIKey	RUUYMAARSASWBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.3938
PSA	96.49
MR	102.74
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.71746
PM7_Total_Energy_ev	-4069.71376
PM7_Electronic_Energy_ev	-30003.29246
PM7_Dipole_Debye	3.88348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-1.336
PM7_COSMO_Area_square_ang	373.45
PM7_COSMO_Volue_cubic_ang	414.89
PM7_Electron_Affinity_ev	1.336
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	3.4254632034632033
OPENEYE_Name	ethyl (5~{Z})-2-(2-bromoanilino)-4-oxo-5-(1~{H}-pyrrol-2-ylmethylene)thiophene-3-carboxylate
SMILES	c1ccc(c(c1)NC2=C(C(=O)C(=Cc3ccc[nH]3)S2)C(=O)OCC)Br
Canonical_SMILES	CCOC(=O)C1=C(S/C(=Cc2[nH]ccc2)/C1=O)Nc1ccccc1Br
InChI	1/C18H15BrN2O3S/c1-2-24-18(23)15-16(22)14(10-11-6-5-9-20-11)25-17(15)21-13-8-4-3-7-12(13)19/h3-10,20-21H,2H2,1H3
InChI_3D	1S/C18H15BrN2O3S/c1-2-24-18(23)15-16(22)14(10-11-6-5-9-20-11)25-17(15)21-13-8-4-3-7-12(13)19/h3-10,20-21H,2H2,1H3/b14-10-
AuxInfo	1/0/N:17,18,2,1,3,6,5,4,7,15,10,9,8,14,11,13,12,16,25,19,20,21,22,23,24/rA:40nCCCCCCCCCCCCCCCCCCNNOOOSBrHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;;d11;s11;s13;s10w14;s11;;s17;s7s10;s8s12;d13;d16;s16s18;s12s14;s9;s1;s2;s3;s4;s5;s6;s7;s15;s17;s17;s17;s18;s18;s19;s20;/rC:-.4861,5.8999,0;-1.0812,5.0962,0;;.5081,5.7921,0;-.678,4.1754,0;1.0015,0,0;-.3065,.9518,0;.9113,4.8713,0;.3203,4.0583,0;1.3133,.9518,0;3.2873,3.6407,0;2.3093,3.8487,0;3.3892,2.6444,0;2.4741,2.2373,0;2.2648,1.2595,0;4.0315,4.3087,0;6.4703,5.3343,0;5.7262,4.6663,0;.5008,1.5426,0;1.9055,4.7636,0;4.2544,2.143,0;3.825,5.2871,0;4.9821,3.9982,0;1.8037,2.9855,0;.7214,3.1422,0;-.6866,6.3579,0;-1.5781,5.1523,0;-.2944,-.4041,0;.8039,6.1952,0;-.9756,3.7736,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;6.8043,4.9622,0;6.1363,5.7064,0;6.8424,5.6683,0;5.3922,5.0383,0;6.0602,4.2942,0;.5,2.0426,0;2.2007,5.1671,0;
Duplicates	CHEMBL5188123_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188123_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188123_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188123_t0.sdf