CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109412_s0_t1 (10111)

Formula C₁₇H₁₃BrFNO₃S

MW 410.26

InChIKey VGVUCTDWFGQEKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.551

PSA 81.03

MR 96.407

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.87879

PM7_Total_Energy_ev -4199.34415

PM7_Electronic_Energy_ev -30759.94308

PM7_Dipole_Debye 3.20027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 330.62

PM7_COSMO_Volue_cubic_ang 387.85

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 3.119794164246105

OPENEYE_Name (8~{S},9~{R},10~{R})-9-(3-bromo-4-fluoro-phenyl)-5-oxa-13-thia-2-azatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),2-diene-7,11-dione

SMILES c1cc(c(cc1C2C3C(=NC4=CSCC(=O)C42)COCC3=O)Br)F

Canonical_SMILES O=C1COCC2=NC3=CSCC(=O)[C@@H]3[C@H]([C@H]12)c1ccc(c(c1)Br)F

InChI 1/C17H13BrFNO3S/c18-9-3-8(1-2-10(9)19)15-16-11(4-23-5-13(16)21)20-12-6-24-7-14(22)17(12)15/h1-3,6,15-17H,4-5,7H2

InChI_3D 1S/C17H13BrFNO3S/c18-9-3-8(1-2-10(9)19)15-16-11(4-23-5-13(16)21)20-12-6-24-7-14(22)17(12)15/h1-3,6,15-17H,4-5,7H2/t15-,16-,17+/m0/s1

AuxInfo 1/0/N:1,2,3,13,16,15,14,4,6,5,9,11,12,10,17,7,8,24,22,18,19,21,20,23/rA:37cCCCCCCCCCCCCCCCCCNOOOFSBrHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s8;s7;s9;s10;d11;s12;s4s7s8;d9s11;d12;s13s16;d10;s5;s14s15;s6;s1;s2;s3;s7;s8;s13;s13;s14;s14;s15;s16;s16;s17;/rC:-1.8335,2.7859,0;-1.1952,3.5557,0;-.5009,1.6746,0;-1.4914,1.8462,0;-.2047,3.3841,0;.1474,2.4427,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-1.7416,-1.0087,0;-4.3475,.505,0;-3.4783,-1.0084,0;-.8739,.5065,0;-.8732,-1.5097,0;-5.2154,-.0028,0;-4.3475,-1.5062,0;;-2.6142,.5039,0;-2.6116,-1.5073,0;-.8756,1.5065,0;.0004,-1.0081,0;-4.3475,1.505,0;.4335,4.154,0;-5.2154,-1.0084,0;1.1327,2.272,0;-2.3261,2.8712,0;-1.3683,4.0248,0;-.3299,1.2048,0;-2.175,-.2505,0;-3.9132,-.2518,0;-.5524,-1.8932,0;-1.1948,-1.8925,0;-5.7076,-.0906,0;-5.3882,.4664,0;-4.3477,-2.0062,0;.1715,.4697,0;.4924,-.087,0;-2.9371,.8857,0;

Duplicates CHEMBL109412_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109412_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109412_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109412_s0_t1.sdf

Formula	C₁₇H₁₃BrFNO₃S
MW	410.26
InChIKey	VGVUCTDWFGQEKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.551
PSA	81.03
MR	96.407
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.87879
PM7_Total_Energy_ev	-4199.34415
PM7_Electronic_Energy_ev	-30759.94308
PM7_Dipole_Debye	3.20027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	330.62
PM7_COSMO_Volue_cubic_ang	387.85
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	3.119794164246105
OPENEYE_Name	(8~{S},9~{R},10~{R})-9-(3-bromo-4-fluoro-phenyl)-5-oxa-13-thia-2-azatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),2-diene-7,11-dione
SMILES	c1cc(c(cc1C2C3C(=NC4=CSCC(=O)C42)COCC3=O)Br)F
Canonical_SMILES	O=C1COCC2=NC3=CSCC(=O)[C@@H]3[C@H]([C@H]12)c1ccc(c(c1)Br)F
InChI	1/C17H13BrFNO3S/c18-9-3-8(1-2-10(9)19)15-16-11(4-23-5-13(16)21)20-12-6-24-7-14(22)17(12)15/h1-3,6,15-17H,4-5,7H2
InChI_3D	1S/C17H13BrFNO3S/c18-9-3-8(1-2-10(9)19)15-16-11(4-23-5-13(16)21)20-12-6-24-7-14(22)17(12)15/h1-3,6,15-17H,4-5,7H2/t15-,16-,17+/m0/s1
AuxInfo	1/0/N:1,2,3,13,16,15,14,4,6,5,9,11,12,10,17,7,8,24,22,18,19,21,20,23/rA:37cCCCCCCCCCCCCCCCCCNOOOFSBrHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s8;s7;s9;s10;d11;s12;s4s7s8;d9s11;d12;s13s16;d10;s5;s14s15;s6;s1;s2;s3;s7;s8;s13;s13;s14;s14;s15;s16;s16;s17;/rC:-1.8335,2.7859,0;-1.1952,3.5557,0;-.5009,1.6746,0;-1.4914,1.8462,0;-.2047,3.3841,0;.1474,2.4427,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-1.7416,-1.0087,0;-4.3475,.505,0;-3.4783,-1.0084,0;-.8739,.5065,0;-.8732,-1.5097,0;-5.2154,-.0028,0;-4.3475,-1.5062,0;;-2.6142,.5039,0;-2.6116,-1.5073,0;-.8756,1.5065,0;.0004,-1.0081,0;-4.3475,1.505,0;.4335,4.154,0;-5.2154,-1.0084,0;1.1327,2.272,0;-2.3261,2.8712,0;-1.3683,4.0248,0;-.3299,1.2048,0;-2.175,-.2505,0;-3.9132,-.2518,0;-.5524,-1.8932,0;-1.1948,-1.8925,0;-5.7076,-.0906,0;-5.3882,.4664,0;-4.3477,-2.0062,0;.1715,.4697,0;.4924,-.087,0;-2.9371,.8857,0;
Duplicates	CHEMBL109412_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109412_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109412_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109412_s0_t1.sdf