CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187089 (101539)

Formula C₂₆H₃₈N₂O₃S

MW 458.66

InChIKey JPTVAWAHYWEYRT-HUCVSMBFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 17

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 8.2723

PSA 97.64

MR 136.379

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.0868

PM7_Total_Energy_ev -5141.20466

PM7_Electronic_Energy_ev -50596.43081

PM7_Dipole_Debye 6.12117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 447.3

PM7_COSMO_Volue_cubic_ang 626.9

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 2.767261345676225

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(4-sulfamoylphenyl)icosa-5,8,11,14-tetraenamide

SMILES c1cc(ccc1NC(=O)CCCC=CCC=CCC=CCC=CCCCCC)S(=O)(=O)N

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C26H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)28-24-20-22-25(23-21-24)32(27,30)31/h6-7,9-10,12-13,15-16,20-23H,2-5,8,11,14,17-19H2,1H3,(H,28,29)(H2,27,30,31)/f/h28H,27H2

InChI_3D 1S/C26H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)28-24-20-22-25(23-21-24)32(27,30)31/h6-7,9-10,12-13,15-16,20-23H,2-5,8,11,14,17-19H2,1H3,(H,28,29)(H2,27,30,31)/b7-6-,10-9-,13-12-,16-15-

AuxInfo 1/1/N:16,23,26,25,21,14,12,19,10,8,17,7,9,18,11,13,20,24,22,1,2,3,4,5,6,15,27,28,29,30,31,32/E:(20,21)(22,23)(30,31)/F:m/E:m/CRV:32.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;w7;w8;;;w11;w12;;;s7s8;s9s11;s10s12;s13;s14;s15;s16;s20s22;s21;s23s25;;s5s15;d15;;;s6s27d30d31;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-8.5,0;-.866,-10.5,0;0,-8,0;-1.732,-11,0;0,-6,0;-1.732,-13,0;.866,-5.5,0;-2.5981,-13.5,0;.866,-1.5,0;-2.5981,-18.5,0;-.866,-9.5,0;0,-7,0;-1.732,-12,0;.866,-4.5,0;-2.5981,-14.5,0;.866,-2.5,0;-2.5981,-17.5,0;.866,-3.5,0;-2.5981,-15.5,0;-2.5981,-16.5,0;0,4.0104,0;0,-1,0;1.7321,-1,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-8.25,0;-.433,-10.75,0;.433,-8.25,0;-2.1651,-10.75,0;-.433,-5.75,0;-1.299,-13.25,0;1.299,-5.75,0;-3.0311,-13.25,0;-2.0981,-18.5,0;-3.0981,-18.5,0;-2.5981,-19,0;-.366,-9.5,0;-1.366,-9.5,0;-.5,-7,0;.5,-7,0;-1.232,-12,0;-2.232,-12,0;.366,-4.5,0;1.366,-4.5,0;-2.0981,-14.5,0;-3.0981,-14.5,0;1.366,-2.5,0;.366,-2.5,0;-3.0981,-17.5,0;-2.0981,-17.5,0;.366,-3.5,0;1.366,-3.5,0;-2.0981,-15.5,0;-3.0981,-15.5,0;-3.0981,-16.5,0;-2.0981,-16.5,0;-.433,4.2604,0;.433,4.2604,0;-.433,-1.25,0;

Duplicates ChEBI187089

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187089.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187089.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187089.sdf

Formula	C₂₆H₃₈N₂O₃S
MW	458.66
InChIKey	JPTVAWAHYWEYRT-HUCVSMBFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	17
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	8.2723
PSA	97.64
MR	136.379
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.0868
PM7_Total_Energy_ev	-5141.20466
PM7_Electronic_Energy_ev	-50596.43081
PM7_Dipole_Debye	6.12117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	447.3
PM7_COSMO_Volue_cubic_ang	626.9
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	2.767261345676225
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(4-sulfamoylphenyl)icosa-5,8,11,14-tetraenamide
SMILES	c1cc(ccc1NC(=O)CCCC=CCC=CCC=CCC=CCCCCC)S(=O)(=O)N
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C26H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)28-24-20-22-25(23-21-24)32(27,30)31/h6-7,9-10,12-13,15-16,20-23H,2-5,8,11,14,17-19H2,1H3,(H,28,29)(H2,27,30,31)/f/h28H,27H2
InChI_3D	1S/C26H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)28-24-20-22-25(23-21-24)32(27,30)31/h6-7,9-10,12-13,15-16,20-23H,2-5,8,11,14,17-19H2,1H3,(H,28,29)(H2,27,30,31)/b7-6-,10-9-,13-12-,16-15-
AuxInfo	1/1/N:16,23,26,25,21,14,12,19,10,8,17,7,9,18,11,13,20,24,22,1,2,3,4,5,6,15,27,28,29,30,31,32/E:(20,21)(22,23)(30,31)/F:m/E:m/CRV:32.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;w7;w8;;;w11;w12;;;s7s8;s9s11;s10s12;s13;s14;s15;s16;s20s22;s21;s23s25;;s5s15;d15;;;s6s27d30d31;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-8.5,0;-.866,-10.5,0;0,-8,0;-1.732,-11,0;0,-6,0;-1.732,-13,0;.866,-5.5,0;-2.5981,-13.5,0;.866,-1.5,0;-2.5981,-18.5,0;-.866,-9.5,0;0,-7,0;-1.732,-12,0;.866,-4.5,0;-2.5981,-14.5,0;.866,-2.5,0;-2.5981,-17.5,0;.866,-3.5,0;-2.5981,-15.5,0;-2.5981,-16.5,0;0,4.0104,0;0,-1,0;1.7321,-1,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-8.25,0;-.433,-10.75,0;.433,-8.25,0;-2.1651,-10.75,0;-.433,-5.75,0;-1.299,-13.25,0;1.299,-5.75,0;-3.0311,-13.25,0;-2.0981,-18.5,0;-3.0981,-18.5,0;-2.5981,-19,0;-.366,-9.5,0;-1.366,-9.5,0;-.5,-7,0;.5,-7,0;-1.232,-12,0;-2.232,-12,0;.366,-4.5,0;1.366,-4.5,0;-2.0981,-14.5,0;-3.0981,-14.5,0;1.366,-2.5,0;.366,-2.5,0;-3.0981,-17.5,0;-2.0981,-17.5,0;.366,-3.5,0;1.366,-3.5,0;-2.0981,-15.5,0;-3.0981,-15.5,0;-3.0981,-16.5,0;-2.0981,-16.5,0;-.433,4.2604,0;.433,4.2604,0;-.433,-1.25,0;
Duplicates	ChEBI187089
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187089.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187089.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187089.sdf