CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00308_s0_p0 (278)

Formula C₂₀H₃₆N₂O₃S

MW 384.58

InChIKey ALOBUEHUHMBRLE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 7

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 4.47

logP 5.3178

PSA 78.02

MR 111.419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.00229

PM7_Total_Energy_ev -4378.53566

PM7_Electronic_Energy_ev -36988.95908

PM7_Dipole_Debye 5.49595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 444.29

PM7_COSMO_Volue_cubic_ang 526.95

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.5705

PM7_Electronigativity_ev 4.5705

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.5268501572517237

OPENEYE_Name ~{N}-[4-[(1~{R})-4-[ethyl(heptyl)amino]-1-hydroxy-butyl]phenyl]methanesulfonamide

SMILES c1cc(ccc1C(CCCN(CC)CCCCCCC)O)NS(=O)(=O)C

Canonical_SMILES CCCCCCCN(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

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/t20-/m1/s1

AuxInfo 1/0/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)/CRV:26.6/rA:62cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-6.0622,-8.5,0;1.7321,-6,0;-1.7321,4.7604,0;-5.1962,-8,0;-4.3301,-7.5,0;-3.4641,-7,0;-2.5981,-6.5,0;-1.7321,-6,0;0,-3,0;0,-2,0;.866,-5.5,0;-.866,-5.5,0;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;-6.3122,-8.067,0;-5.8122,-8.933,0;-6.4952,-8.75,0;1.9821,-5.567,0;1.4821,-6.433,0;2.1651,-6.25,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-4.9462,-8.433,0;-5.4462,-7.567,0;-4.0801,-7.933,0;-4.5801,-7.067,0;-3.2141,-7.433,0;-3.7141,-6.567,0;-2.3481,-6.933,0;-2.8481,-6.067,0;-1.9821,-5.567,0;-1.4821,-6.433,0;.5,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;.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 DB00308_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00308_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00308_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00308_s0_p0.sdf

Formula	C₂₀H₃₆N₂O₃S
MW	384.58
InChIKey	ALOBUEHUHMBRLE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	7
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	4.47
logP	5.3178
PSA	78.02
MR	111.419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.00229
PM7_Total_Energy_ev	-4378.53566
PM7_Electronic_Energy_ev	-36988.95908
PM7_Dipole_Debye	5.49595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	444.29
PM7_COSMO_Volue_cubic_ang	526.95
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.5705
PM7_Electronigativity_ev	4.5705
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.5268501572517237
OPENEYE_Name	~{N}-[4-[(1~{R})-4-[ethyl(heptyl)amino]-1-hydroxy-butyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(CCCN(CC)CCCCCCC)O)NS(=O)(=O)C
Canonical_SMILES	CCCCCCCN(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
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/t20-/m1/s1
AuxInfo	1/0/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)/CRV:26.6/rA:62cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-6.0622,-8.5,0;1.7321,-6,0;-1.7321,4.7604,0;-5.1962,-8,0;-4.3301,-7.5,0;-3.4641,-7,0;-2.5981,-6.5,0;-1.7321,-6,0;0,-3,0;0,-2,0;.866,-5.5,0;-.866,-5.5,0;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;-6.3122,-8.067,0;-5.8122,-8.933,0;-6.4952,-8.75,0;1.9821,-5.567,0;1.4821,-6.433,0;2.1651,-6.25,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-4.9462,-8.433,0;-5.4462,-7.567,0;-4.0801,-7.933,0;-4.5801,-7.067,0;-3.2141,-7.433,0;-3.7141,-6.567,0;-2.3481,-6.933,0;-2.8481,-6.067,0;-1.9821,-5.567,0;-1.4821,-6.433,0;.5,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;.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	DB00308_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00308_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00308_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00308_s0_p0.sdf