CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102108 (2274)

Formula C₂₅H₃₄BrNO₄S

MW 524.51

InChIKey WUGGIHLNGYTZLH-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 16

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.92

logP 8.2554

PSA 91.85

MR 136.35

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.45167

PM7_Total_Energy_ev -5297.65521

PM7_Electronic_Energy_ev -43225.40828

PM7_Dipole_Debye 5.59076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -1.242

PM7_COSMO_Area_square_ang 539.43

PM7_COSMO_Volue_cubic_ang 592.29

PM7_Electron_Affinity_ev 1.242

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -5.246

PM7_Electronigativity_ev 5.246

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 3.4366278721278722

OPENEYE_Name ~{N}-(4-bromophenyl)-5-dodecylsulfonyl-2-hydroxy-benzamide

SMILES c1cc(ccc1NC(=O)c2cc(ccc2O)S(=O)(=O)CCCCCCCCCCCC)Br

Canonical_SMILES CCCCCCCCCCCCS(=O)(=O)c1ccc(c(c1)C(=O)Nc1ccc(cc1)Br)O

InChI 1/C25H34BrNO4S/c1-2-3-4-5-6-7-8-9-10-11-18-32(30,31)22-16-17-24(28)23(19-22)25(29)27-21-14-12-20(26)13-15-21/h12-17,19,28H,2-11,18H2,1H3,(H,27,29)/f/h27H

InChI_3D 1S/C25H34BrNO4S/c1-2-3-4-5-6-7-8-9-10-11-18-32(30,31)22-16-17-24(28)23(19-22)25(29)27-21-14-12-20(26)13-15-21/h12-17,19,28H,2-11,18H2,1H3,(H,27,29)

AuxInfo 1/1/N:14,15,16,17,18,19,20,21,22,23,24,5,6,1,2,4,3,25,7,12,9,11,8,10,13,32,26,30,27,28,29,31/E:(12,13)(14,15)(30,31)/F:m/E:m/CRV:32.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;s8;;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s9s13;d13;;;s10;s11s25d28d29;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:-.8675,.4975,0;.8675,.4975,0;1.7357,-4.0013,0;.8659,-4.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-.0038,-3.0039,0;.866,-2.5,0;;1.7314,-3.0013,0;-.0082,-4.009,0;0,2.0104,0;.866,-1.5,0;-11.2571,-10.5253,0;-10.3918,-10.0241,0;-9.5265,-9.5228,0;-8.6612,-9.0216,0;-7.7959,-8.5203,0;-6.9306,-8.019,0;-6.0653,-7.5178,0;-5.2,-7.0165,0;-4.3347,-6.5153,0;-3.4694,-6.014,0;-2.6041,-5.5128,0;-1.7388,-5.0115,0;0,-1,0;1.7321,-1,0;-.3723,-5.3756,0;-1.3748,-3.645,0;2.5967,-2.5,0;-.8735,-4.5103,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1694,-4.25,0;.8681,-5.0052,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4364,-2.7532,0;-11.0065,-10.958,0;-11.5078,-10.0927,0;-11.6898,-10.776,0;-10.6425,-9.5914,0;-10.1412,-10.4567,0;-9.7772,-9.0902,0;-9.2759,-9.9555,0;-8.9119,-8.5889,0;-8.4106,-9.4542,0;-8.0466,-8.0877,0;-7.5453,-8.953,0;-7.1813,-7.5864,0;-6.68,-8.4517,0;-6.316,-7.0851,0;-5.8147,-7.9504,0;-5.4507,-6.5839,0;-4.9494,-7.4492,0;-4.5854,-6.0826,0;-4.0841,-6.9479,0;-3.7201,-5.5814,0;-3.2188,-6.4467,0;-2.8548,-5.0801,0;-2.3535,-5.9454,0;-1.9895,-4.5789,0;-1.4882,-5.4442,0;-.433,-1.25,0;2.5959,-2,0;

Duplicates CHEMBL102108

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102108.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102108.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102108.sdf

Formula	C₂₅H₃₄BrNO₄S
MW	524.51
InChIKey	WUGGIHLNGYTZLH-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	16
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.92
logP	8.2554
PSA	91.85
MR	136.35
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.45167
PM7_Total_Energy_ev	-5297.65521
PM7_Electronic_Energy_ev	-43225.40828
PM7_Dipole_Debye	5.59076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-1.242
PM7_COSMO_Area_square_ang	539.43
PM7_COSMO_Volue_cubic_ang	592.29
PM7_Electron_Affinity_ev	1.242
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-5.246
PM7_Electronigativity_ev	5.246
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	3.4366278721278722
OPENEYE_Name	~{N}-(4-bromophenyl)-5-dodecylsulfonyl-2-hydroxy-benzamide
SMILES	c1cc(ccc1NC(=O)c2cc(ccc2O)S(=O)(=O)CCCCCCCCCCCC)Br
Canonical_SMILES	CCCCCCCCCCCCS(=O)(=O)c1ccc(c(c1)C(=O)Nc1ccc(cc1)Br)O
InChI	1/C25H34BrNO4S/c1-2-3-4-5-6-7-8-9-10-11-18-32(30,31)22-16-17-24(28)23(19-22)25(29)27-21-14-12-20(26)13-15-21/h12-17,19,28H,2-11,18H2,1H3,(H,27,29)/f/h27H
InChI_3D	1S/C25H34BrNO4S/c1-2-3-4-5-6-7-8-9-10-11-18-32(30,31)22-16-17-24(28)23(19-22)25(29)27-21-14-12-20(26)13-15-21/h12-17,19,28H,2-11,18H2,1H3,(H,27,29)
AuxInfo	1/1/N:14,15,16,17,18,19,20,21,22,23,24,5,6,1,2,4,3,25,7,12,9,11,8,10,13,32,26,30,27,28,29,31/E:(12,13)(14,15)(30,31)/F:m/E:m/CRV:32.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;s8;;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s9s13;d13;;;s10;s11s25d28d29;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:-.8675,.4975,0;.8675,.4975,0;1.7357,-4.0013,0;.8659,-4.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-.0038,-3.0039,0;.866,-2.5,0;;1.7314,-3.0013,0;-.0082,-4.009,0;0,2.0104,0;.866,-1.5,0;-11.2571,-10.5253,0;-10.3918,-10.0241,0;-9.5265,-9.5228,0;-8.6612,-9.0216,0;-7.7959,-8.5203,0;-6.9306,-8.019,0;-6.0653,-7.5178,0;-5.2,-7.0165,0;-4.3347,-6.5153,0;-3.4694,-6.014,0;-2.6041,-5.5128,0;-1.7388,-5.0115,0;0,-1,0;1.7321,-1,0;-.3723,-5.3756,0;-1.3748,-3.645,0;2.5967,-2.5,0;-.8735,-4.5103,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1694,-4.25,0;.8681,-5.0052,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4364,-2.7532,0;-11.0065,-10.958,0;-11.5078,-10.0927,0;-11.6898,-10.776,0;-10.6425,-9.5914,0;-10.1412,-10.4567,0;-9.7772,-9.0902,0;-9.2759,-9.9555,0;-8.9119,-8.5889,0;-8.4106,-9.4542,0;-8.0466,-8.0877,0;-7.5453,-8.953,0;-7.1813,-7.5864,0;-6.68,-8.4517,0;-6.316,-7.0851,0;-5.8147,-7.9504,0;-5.4507,-6.5839,0;-4.9494,-7.4492,0;-4.5854,-6.0826,0;-4.0841,-6.9479,0;-3.7201,-5.5814,0;-3.2188,-6.4467,0;-2.8548,-5.0801,0;-2.3535,-5.9454,0;-1.9895,-4.5789,0;-1.4882,-5.4442,0;-.433,-1.25,0;2.5959,-2,0;
Duplicates	CHEMBL102108
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102108.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102108.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102108.sdf