CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177812_p0 (94063)

Formula C₂₁H₃₇FN₂O₃S

MW 416.59

InChIKey RPQUKWBLAHJOPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 5.6559

PSA 78.02

MR 116.315

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.49033

PM7_Total_Energy_ev -4980.79781

PM7_Electronic_Energy_ev -41210.36682

PM7_Dipole_Debye 5.03338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.28

PM7_COSMO_Area_square_ang 460.28

PM7_COSMO_Volue_cubic_ang 547.06

PM7_Electron_Affinity_ev 0.28

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -4.4985

PM7_Electronigativity_ev 4.4985

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 2.3985424025127413

OPENEYE_Name ~{N}-[4-[(1~{S})-4-[ethyl-(6-fluoro-6-methyl-heptyl)amino]-1-hydroxy-butyl]phenyl]methanesulfonamide

SMILES c1cc(ccc1C(CCCN(CC)CCCCCC(C)(C)F)O)NS(=O)(=O)C

Canonical_SMILES CCN(CCCCCC(F)(C)C)CCC[C@@H](c1ccc(cc1)NS(=O)(=O)C)O

InChI 1/C21H37FN2O3S/c1-5-24(16-8-6-7-15-21(2,3)22)17-9-10-20(25)18-11-13-19(14-12-18)23-28(4,26)27/h11-14,20,23,25H,5-10,15-17H2,1-4H3

InChI_3D 1S/C21H37FN2O3S/c1-5-24(16-8-6-7-15-21(2,3)22)17-9-10-20(25)18-11-13-19(14-12-18)23-28(4,26)27/h11-14,20,23,25H,5-10,15-17H2,1-4H3/t20-/m0/s1

AuxInfo 1/0/N:7,8,9,10,17,11,12,13,14,15,1,2,3,4,16,18,19,5,6,20,21,27,22,23,26,24,25,28/E:(2,3)(11,12)(13,14)(26,27)/CRV:28.6/rA:65cCCCCCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;;s14;s12;s7;s13;s14;s5s15;s8s9s16;s6;s17s18s19;;;s20;s21;s10s22d24d25;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,-6,0;4.6962,-8.866,0;6.0622,-8.5,0;-1.7321,4.7604,0;2.5981,-6.5,0;3.4641,-7,0;1.7321,-6,0;0,-3,0;0,-2,0;4.3301,-7.5,0;-.866,-5.5,0;.866,-5.5,0;0,-4,0;0,-1,0;5.1962,-8,0;0,3.7604,0;0,-5,0;-.366,5.1264,0;-1.366,3.3944,0;1,-1,0;5.6962,-7.134,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-5.567,0;-1.4821,-6.433,0;-2.1651,-6.25,0;4.2631,-8.616,0;5.1292,-9.116,0;4.4462,-9.299,0;5.8122,-8.933,0;6.3122,-8.067,0;6.4952,-8.75,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;2.3481,-6.933,0;2.8481,-6.067,0;3.2141,-7.433,0;3.7141,-6.567,0;1.9821,-5.567,0;1.4821,-6.433,0;.5,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;4.0801,-7.933,0;4.5801,-7.067,0;-.616,-5.933,0;-1.116,-5.067,0;1.116,-5.067,0;.616,-5.933,0;-.5,-4,0;.5,-4,0;-.5,-1,0;.433,4.0104,0;1.25,-1.433,0;

Duplicates ChEBI177812_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177812_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177812_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177812_p0.sdf

Formula	C₂₁H₃₇FN₂O₃S
MW	416.59
InChIKey	RPQUKWBLAHJOPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	5.6559
PSA	78.02
MR	116.315
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.49033
PM7_Total_Energy_ev	-4980.79781
PM7_Electronic_Energy_ev	-41210.36682
PM7_Dipole_Debye	5.03338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.28
PM7_COSMO_Area_square_ang	460.28
PM7_COSMO_Volue_cubic_ang	547.06
PM7_Electron_Affinity_ev	0.28
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-4.4985
PM7_Electronigativity_ev	4.4985
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	2.3985424025127413
OPENEYE_Name	~{N}-[4-[(1~{S})-4-[ethyl-(6-fluoro-6-methyl-heptyl)amino]-1-hydroxy-butyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(CCCN(CC)CCCCCC(C)(C)F)O)NS(=O)(=O)C
Canonical_SMILES	CCN(CCCCCC(F)(C)C)CCC[C@@H](c1ccc(cc1)NS(=O)(=O)C)O
InChI	1/C21H37FN2O3S/c1-5-24(16-8-6-7-15-21(2,3)22)17-9-10-20(25)18-11-13-19(14-12-18)23-28(4,26)27/h11-14,20,23,25H,5-10,15-17H2,1-4H3
InChI_3D	1S/C21H37FN2O3S/c1-5-24(16-8-6-7-15-21(2,3)22)17-9-10-20(25)18-11-13-19(14-12-18)23-28(4,26)27/h11-14,20,23,25H,5-10,15-17H2,1-4H3/t20-/m0/s1
AuxInfo	1/0/N:7,8,9,10,17,11,12,13,14,15,1,2,3,4,16,18,19,5,6,20,21,27,22,23,26,24,25,28/E:(2,3)(11,12)(13,14)(26,27)/CRV:28.6/rA:65cCCCCCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;;s14;s12;s7;s13;s14;s5s15;s8s9s16;s6;s17s18s19;;;s20;s21;s10s22d24d25;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,-6,0;4.6962,-8.866,0;6.0622,-8.5,0;-1.7321,4.7604,0;2.5981,-6.5,0;3.4641,-7,0;1.7321,-6,0;0,-3,0;0,-2,0;4.3301,-7.5,0;-.866,-5.5,0;.866,-5.5,0;0,-4,0;0,-1,0;5.1962,-8,0;0,3.7604,0;0,-5,0;-.366,5.1264,0;-1.366,3.3944,0;1,-1,0;5.6962,-7.134,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-5.567,0;-1.4821,-6.433,0;-2.1651,-6.25,0;4.2631,-8.616,0;5.1292,-9.116,0;4.4462,-9.299,0;5.8122,-8.933,0;6.3122,-8.067,0;6.4952,-8.75,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;2.3481,-6.933,0;2.8481,-6.067,0;3.2141,-7.433,0;3.7141,-6.567,0;1.9821,-5.567,0;1.4821,-6.433,0;.5,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;4.0801,-7.933,0;4.5801,-7.067,0;-.616,-5.933,0;-1.116,-5.067,0;1.116,-5.067,0;.616,-5.933,0;-.5,-4,0;.5,-4,0;-.5,-1,0;.433,4.0104,0;1.25,-1.433,0;
Duplicates	ChEBI177812_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177812_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177812_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177812_p0.sdf