CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108403_s0_p7 (8984)

Formula C₁₉H₃₅N₂O₃S

MW 371.56

InChIKey VUZLGMLWLLTWNR-BRGOZXLSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 7

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 4.08

logP 3.5106

PSA 79.22

MR 107.87

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.42738

PM7_Total_Energy_ev -4235.83142

PM7_Electronic_Energy_ev -37409.38347

PM7_Dipole_Debye 14.61143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.987

PM7_LUMO_Energy_ev -3.701

PM7_COSMO_Area_square_ang 391.67

PM7_COSMO_Volue_cubic_ang 504.23

PM7_Electron_Affinity_ev 3.701

PM7_Ionization_Energy_ev 11.987

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -7.844

PM7_Electronigativity_ev 7.844

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 7.425577600772387

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

SMILES c1cc(ccc1C(CCC[NH+](C)CCCCCCC)O)NS(=O)(=O)C

Canonical_SMILES CCCCCCC[N@H+](CCC[C@@H](c1ccc(cc1)NS(=O)(=O)C)O)C

InChI 1/C19H34N2O3S/c1-4-5-6-7-8-15-21(2)16-9-10-19(22)17-11-13-18(14-12-17)20-25(3,23)24/h11-14,19-20,22H,4-10,15-16H2,1-3H3/p+1/fC19H35N2O3S/h21H/q+1

InChI_3D 1S/C19H34N2O3S/c1-4-5-6-7-8-15-21(2)16-9-10-19(22)17-11-13-18(14-12-17)20-25(3,23)24/h11-14,19-20,22H,4-10,15-16H2,1-3H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:7,8,9,10,11,12,13,14,15,16,1,2,3,4,17,18,5,6,19,20,21,24,22,23,25/E:(11,12)(13,14)(23,24)/F:m/E:m/CRV:25.6/rA:60cCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s12;s13;;s15;s14;s15;s5s16;s6;s8s17s18;;;s19;s9s20d22d23;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4,-8,0;1,-5,0;-1.7321,4.7604,0;3,-8,0;2,-8,0;1,-8,0;0,-8,0;0,-7,0;0,-3,0;0,-2,0;0,-6,0;0,-4,0;0,-1,0;0,3.7604,0;0,-5,0;-.366,5.1264,0;-1.366,3.3944,0;1,-1,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4,-7.5,0;4,-8.5,0;4.5,-8,0;1,-4.5,0;1,-5.5,0;1.5,-5,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;3,-8.5,0;3,-7.5,0;2,-8.5,0;2,-7.5,0;1,-8.5,0;1,-7.5,0;-.5,-8,0;0,-8.5,0;-.5,-7,0;.5,-7,0;.5,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;-.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 CHEMBL108403_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108403_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108403_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108403_s0_p7.sdf

Formula	C₁₉H₃₅N₂O₃S
MW	371.56
InChIKey	VUZLGMLWLLTWNR-BRGOZXLSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	7
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	4.08
logP	3.5106
PSA	79.22
MR	107.87
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.42738
PM7_Total_Energy_ev	-4235.83142
PM7_Electronic_Energy_ev	-37409.38347
PM7_Dipole_Debye	14.61143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.987
PM7_LUMO_Energy_ev	-3.701
PM7_COSMO_Area_square_ang	391.67
PM7_COSMO_Volue_cubic_ang	504.23
PM7_Electron_Affinity_ev	3.701
PM7_Ionization_Energy_ev	11.987
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-7.844
PM7_Electronigativity_ev	7.844
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	7.425577600772387
OPENEYE_Name	(~{R})-heptyl-[(4~{S})-4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]-methyl-ammonium
SMILES	c1cc(ccc1C(CCC[NH+](C)CCCCCCC)O)NS(=O)(=O)C
Canonical_SMILES	CCCCCCC[N@H+](CCC[C@@H](c1ccc(cc1)NS(=O)(=O)C)O)C
InChI	1/C19H34N2O3S/c1-4-5-6-7-8-15-21(2)16-9-10-19(22)17-11-13-18(14-12-17)20-25(3,23)24/h11-14,19-20,22H,4-10,15-16H2,1-3H3/p+1/fC19H35N2O3S/h21H/q+1
InChI_3D	1S/C19H34N2O3S/c1-4-5-6-7-8-15-21(2)16-9-10-19(22)17-11-13-18(14-12-17)20-25(3,23)24/h11-14,19-20,22H,4-10,15-16H2,1-3H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:7,8,9,10,11,12,13,14,15,16,1,2,3,4,17,18,5,6,19,20,21,24,22,23,25/E:(11,12)(13,14)(23,24)/F:m/E:m/CRV:25.6/rA:60cCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s12;s13;;s15;s14;s15;s5s16;s6;s8s17s18;;;s19;s9s20d22d23;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4,-8,0;1,-5,0;-1.7321,4.7604,0;3,-8,0;2,-8,0;1,-8,0;0,-8,0;0,-7,0;0,-3,0;0,-2,0;0,-6,0;0,-4,0;0,-1,0;0,3.7604,0;0,-5,0;-.366,5.1264,0;-1.366,3.3944,0;1,-1,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4,-7.5,0;4,-8.5,0;4.5,-8,0;1,-4.5,0;1,-5.5,0;1.5,-5,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;3,-8.5,0;3,-7.5,0;2,-8.5,0;2,-7.5,0;1,-8.5,0;1,-7.5,0;-.5,-8,0;0,-8.5,0;-.5,-7,0;.5,-7,0;.5,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;-.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	CHEMBL108403_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108403_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108403_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108403_s0_p7.sdf