CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177812_p7 (94064)

Formula C₂₁H₃₈FN₂O₃S

MW 417.6

InChIKey RPQUKWBLAHJOPX-SOXIEFLRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.2388

PSA 79.22

MR 117.573

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.79695

PM7_Total_Energy_ev -4988.15381

PM7_Electronic_Energy_ev -43043.26871

PM7_Dipole_Debye 8.20967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.874

PM7_LUMO_Energy_ev -3.455

PM7_COSMO_Area_square_ang 444.04

PM7_COSMO_Volue_cubic_ang 552.11

PM7_Electron_Affinity_ev 3.455

PM7_Ionization_Energy_ev 11.874

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -7.6645

PM7_Electronigativity_ev 7.6645

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 6.977617323910203

OPENEYE_Name (~{S})-ethyl-(6-fluoro-6-methyl-heptyl)-[(4~{S})-4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]ammonium

SMILES c1cc(ccc1C(CCC[NH+](CC)CCCCCC(C)(C)F)O)NS(=O)(=O)C

Canonical_SMILES CC[N@@H+](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/p+1/fC21H38FN2O3S/h24H/q+1

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/p+1/t20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:28.6/rA:66cCCCCCCCCCCCCCCCCCCCCCNN+OOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2,-5,0;2,-8,0;3,-9,0;-1.7321,4.7604,0;0,-8,0;0,-9,0;0,-7,0;0,-3,0;0,-2,0;1,-9,0;1,-5,0;0,-6,0;0,-4,0;0,-1,0;2,-9,0;0,3.7604,0;0,-5,0;-.366,5.1264,0;-1.366,3.3944,0;1,-1,0;2,-10,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2,-4.5,0;2,-5.5,0;2.5,-5,0;1.5,-8,0;2.5,-8,0;2,-7.5,0;3,-8.5,0;3,-9.5,0;3.5,-9,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-.5,-8,0;.5,-8,0;0,-9.5,0;-.5,-9,0;-.5,-7,0;.5,-7,0;.5,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;1,-8.5,0;1,-9.5,0;1,-5.5,0;1,-4.5,0;-.5,-6,0;.5,-6,0;.5,-4,0;-.5,-4,0;-.5,-1,0;.433,4.0104,0;1.25,-1.433,0;-.5,-5,0;

Duplicates ChEBI177812_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177812_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177812_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177812_p7.sdf

Formula	C₂₁H₃₈FN₂O₃S
MW	417.6
InChIKey	RPQUKWBLAHJOPX-SOXIEFLRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.2388
PSA	79.22
MR	117.573
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.79695
PM7_Total_Energy_ev	-4988.15381
PM7_Electronic_Energy_ev	-43043.26871
PM7_Dipole_Debye	8.20967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.874
PM7_LUMO_Energy_ev	-3.455
PM7_COSMO_Area_square_ang	444.04
PM7_COSMO_Volue_cubic_ang	552.11
PM7_Electron_Affinity_ev	3.455
PM7_Ionization_Energy_ev	11.874
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-7.6645
PM7_Electronigativity_ev	7.6645
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	6.977617323910203
OPENEYE_Name	(~{S})-ethyl-(6-fluoro-6-methyl-heptyl)-[(4~{S})-4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]ammonium
SMILES	c1cc(ccc1C(CCC[NH+](CC)CCCCCC(C)(C)F)O)NS(=O)(=O)C
Canonical_SMILES	CC[N@@H+](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/p+1/fC21H38FN2O3S/h24H/q+1
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/p+1/t20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:28.6/rA:66cCCCCCCCCCCCCCCCCCCCCCNN+OOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2,-5,0;2,-8,0;3,-9,0;-1.7321,4.7604,0;0,-8,0;0,-9,0;0,-7,0;0,-3,0;0,-2,0;1,-9,0;1,-5,0;0,-6,0;0,-4,0;0,-1,0;2,-9,0;0,3.7604,0;0,-5,0;-.366,5.1264,0;-1.366,3.3944,0;1,-1,0;2,-10,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2,-4.5,0;2,-5.5,0;2.5,-5,0;1.5,-8,0;2.5,-8,0;2,-7.5,0;3,-8.5,0;3,-9.5,0;3.5,-9,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-.5,-8,0;.5,-8,0;0,-9.5,0;-.5,-9,0;-.5,-7,0;.5,-7,0;.5,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;1,-8.5,0;1,-9.5,0;1,-5.5,0;1,-4.5,0;-.5,-6,0;.5,-6,0;.5,-4,0;-.5,-4,0;-.5,-1,0;.433,4.0104,0;1.25,-1.433,0;-.5,-5,0;
Duplicates	ChEBI177812_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177812_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177812_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177812_p7.sdf