CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4720 (1900)

Formula C₁₇H₁₂BrFO₂S₂

MW 411.3

InChIKey AJFTZWGGHJXZOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 6.468

PSA 70.76

MR 95.943

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.72867

PM7_Total_Energy_ev -3881.47142

PM7_Electronic_Energy_ev -26508.73334

PM7_Dipole_Debye 5.09322

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 346.55

PM7_COSMO_Volue_cubic_ang 405.54

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -5.3315

PM7_Electronigativity_ev 5.3315

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 3.3492273182514434

OPENEYE_Name 5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene

SMILES c1cc(ccc1c2c(cc(s2)Br)c3ccc(cc3)S(=O)(=O)C)F

Canonical_SMILES Fc1ccc(cc1)c1sc(cc1c1ccc(cc1)S(=O)(=O)C)Br

InChI 1/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3

InChI_3D 1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,9,10,11,13,14,12,16,15,23,20,18,19,21,22/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:23.6/rA:35nCCCCCCCCCCCCCCCCCOOFSSBrHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s3d4;s1d2;s9s10;s5d6;s7d8;s11d12;d9;;;;s13;s15s16;s14s17d18d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;/rC:2.4712,2.238,0;3.0051,.5871,0;1.6179,-2.3289,0;3.0228,-1.3108,0;3.4277,2.5473,0;3.9615,.8964,0;2.2078,-3.1429,0;3.6126,-2.1247,0;;2.0284,-1.417,0;2.2648,1.2595,0;1.0015,0,0;4.1777,1.8781,0;3.2081,-3.0449,0;1.3133,.9518,0;-.3065,.9518,0;4.3818,-4.6643,0;2.9852,-4.4414,0;4.6047,-3.2678,0;5.1291,2.1857,0;.5008,1.5426,0;3.7949,-3.8546,0;-1.2577,1.2604,0;2.0996,2.5725,0;2.8997,.0984,0;1.1205,-2.3799,0;3.226,-.854,0;3.5309,3.0365,0;4.3316,.5602,0;2.0025,-3.5988,0;4.1098,-2.0716,0;-.2944,-.4041,0;3.9769,-4.9577,0;4.7866,-4.3709,0;4.6752,-5.0692,0;

Duplicates ChEBI4720

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4720.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4720.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4720.sdf

Formula	C₁₇H₁₂BrFO₂S₂
MW	411.3
InChIKey	AJFTZWGGHJXZOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	6.468
PSA	70.76
MR	95.943
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.72867
PM7_Total_Energy_ev	-3881.47142
PM7_Electronic_Energy_ev	-26508.73334
PM7_Dipole_Debye	5.09322
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	346.55
PM7_COSMO_Volue_cubic_ang	405.54
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-5.3315
PM7_Electronigativity_ev	5.3315
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	3.3492273182514434
OPENEYE_Name	5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene
SMILES	c1cc(ccc1c2c(cc(s2)Br)c3ccc(cc3)S(=O)(=O)C)F
Canonical_SMILES	Fc1ccc(cc1)c1sc(cc1c1ccc(cc1)S(=O)(=O)C)Br
InChI	1/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
InChI_3D	1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,9,10,11,13,14,12,16,15,23,20,18,19,21,22/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:23.6/rA:35nCCCCCCCCCCCCCCCCCOOFSSBrHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s3d4;s1d2;s9s10;s5d6;s7d8;s11d12;d9;;;;s13;s15s16;s14s17d18d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;/rC:2.4712,2.238,0;3.0051,.5871,0;1.6179,-2.3289,0;3.0228,-1.3108,0;3.4277,2.5473,0;3.9615,.8964,0;2.2078,-3.1429,0;3.6126,-2.1247,0;;2.0284,-1.417,0;2.2648,1.2595,0;1.0015,0,0;4.1777,1.8781,0;3.2081,-3.0449,0;1.3133,.9518,0;-.3065,.9518,0;4.3818,-4.6643,0;2.9852,-4.4414,0;4.6047,-3.2678,0;5.1291,2.1857,0;.5008,1.5426,0;3.7949,-3.8546,0;-1.2577,1.2604,0;2.0996,2.5725,0;2.8997,.0984,0;1.1205,-2.3799,0;3.226,-.854,0;3.5309,3.0365,0;4.3316,.5602,0;2.0025,-3.5988,0;4.1098,-2.0716,0;-.2944,-.4041,0;3.9769,-4.9577,0;4.7866,-4.3709,0;4.6752,-5.0692,0;
Duplicates	ChEBI4720
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4720.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4720.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4720.sdf