CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00308_s0_p7 (279)

Formula C₂₀H₃₇N₂O₃S

MW 385.58

InChIKey ALOBUEHUHMBRLE-XUROVXQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 15

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 4.47

logP 3.9007

PSA 79.22

MR 112.677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.93296

PM7_Total_Energy_ev -4385.89103

PM7_Electronic_Energy_ev -39259.11101

PM7_Dipole_Debye 12.31248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.054

PM7_LUMO_Energy_ev -3.427

PM7_COSMO_Area_square_ang 421.98

PM7_COSMO_Volue_cubic_ang 528.27

PM7_Electron_Affinity_ev 3.427

PM7_Ionization_Energy_ev 12.054

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -7.7405

PM7_Electronigativity_ev 7.7405

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 6.945095658977628

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

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

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

InChI 1/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3/p+1/fC20H37N2O3S/h22H/q+1

InChI_3D 1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:7,8,9,10,17,11,12,13,14,15,16,1,2,3,4,18,19,5,6,20,21,22,25,23,24,26/E:(12,13)(14,15)(24,25)/F:m/E:m/CRV:26.6/rA:63cCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s12;s13;;s15;s8;s14;s15;s5s16;s6;s17s18s19;;;s20;s9s21d23d24;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;s19;s20;s21;s25;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4,-8,0;2,-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;1,-5,0;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;2,-4.5,0;2,-5.5,0;2.5,-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;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 DB00308_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00308_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00308_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00308_s0_p7.sdf

Formula	C₂₀H₃₇N₂O₃S
MW	385.58
InChIKey	ALOBUEHUHMBRLE-XUROVXQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	15
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	4.47
logP	3.9007
PSA	79.22
MR	112.677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.93296
PM7_Total_Energy_ev	-4385.89103
PM7_Electronic_Energy_ev	-39259.11101
PM7_Dipole_Debye	12.31248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.054
PM7_LUMO_Energy_ev	-3.427
PM7_COSMO_Area_square_ang	421.98
PM7_COSMO_Volue_cubic_ang	528.27
PM7_Electron_Affinity_ev	3.427
PM7_Ionization_Energy_ev	12.054
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-7.7405
PM7_Electronigativity_ev	7.7405
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	6.945095658977628
OPENEYE_Name	(~{S})-ethyl-heptyl-[(4~{R})-4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]ammonium
SMILES	c1cc(ccc1C(CCC[NH+](CC)CCCCCCC)O)NS(=O)(=O)C
Canonical_SMILES	CCCCCCC[N@@H+](CCC[C@H](c1ccc(cc1)NS(=O)(=O)C)O)CC
InChI	1/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3/p+1/fC20H37N2O3S/h22H/q+1
InChI_3D	1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:7,8,9,10,17,11,12,13,14,15,16,1,2,3,4,18,19,5,6,20,21,22,25,23,24,26/E:(12,13)(14,15)(24,25)/F:m/E:m/CRV:26.6/rA:63cCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s12;s13;;s15;s8;s14;s15;s5s16;s6;s17s18s19;;;s20;s9s21d23d24;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;s19;s20;s21;s25;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4,-8,0;2,-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;1,-5,0;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;2,-4.5,0;2,-5.5,0;2.5,-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;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	DB00308_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00308_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00308_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00308_s0_p7.sdf