CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31208_m1_s0_p0 (9197)

Formula C₁₈H₂₄N₂O₅S

MW 380.46

InChIKey LVEXHFZHOIWIIP-SDRQFZCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 3.525

PSA 119.26

MR 98.2579

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.86115

PM7_Total_Energy_ev -4559.26199

PM7_Electronic_Energy_ev -33848.04752

PM7_Dipole_Debye 2.22526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 403.69

PM7_COSMO_Volue_cubic_ang 445.99

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.773051654434631

OPENEYE_Name 5-[(1~{S})-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methyl-benzenesulfonamide

SMILES c1ccc(c(c1)OC)OCCNCC(c2ccc(c(c2)S(=O)(=O)N)C)O

Canonical_SMILES COc1ccccc1OCCNC[C@H](c1ccc(c(c1)S(=O)(=O)N)C)O

InChI 1/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)/f/h19H2

InChI_3D 1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)/t15-/m1/s1

AuxInfo 1/1/N:13,14,1,2,5,6,4,3,15,17,7,16,9,8,18,10,11,12,19,20,23,21,22,24,25,26/E:(22,23)/F:m/E:m/CRV:26.6/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3d7;s4;d5;d6s10;s7d9;s9;;;;s15;s8s16;;s15s16;;;s18;s10s14;s11s17;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s23;/rC:;-.8675,.4975,0;-6.0629,3.5092,0;-6.9312,3.0129,0;.8675,.4975,0;-.8675,1.5027,0;-5.1976,2.0052,0;-5.1962,3.0104,0;-6.9326,2.0077,0;.8675,1.5027,0;0,2.0104,0;-6.0658,1.4988,0;-7.8008,1.5115,0;1.7379,3.0001,0;-1.7321,4.0104,0;-3.4641,4.0104,0;-.866,3.5104,0;-4.3301,3.5104,0;-6.0698,-1.2512,0;-2.5981,4.5104,0;-7.0684,-.2498,0;-5.0684,-.2527,0;-4.8301,4.3764,0;1.735,2.0001,0;0,3.0104,0;-6.0684,-.2512,0;0,-.5,0;-1.3001,.2469,0;-6.0622,4.0092,0;-7.3634,3.2642,0;1.3001,.2469,0;-1.3012,1.7514,0;-4.7642,1.7558,0;-8.0489,1.9456,0;-7.5527,1.0774,0;-8.2349,1.2634,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-3.7141,4.4434,0;-3.2141,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;-4.0801,3.0774,0;-6.5032,-1.5006,0;-5.6372,-1.5019,0;-2.5981,5.0104,0;-4.5801,4.8094,0;

Duplicates ChEBI31208_m1_s0_p0;ChEBI135592_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31208_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31208_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31208_m1_s0_p0.sdf

Formula	C₁₈H₂₄N₂O₅S
MW	380.46
InChIKey	LVEXHFZHOIWIIP-SDRQFZCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	3.525
PSA	119.26
MR	98.2579
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.86115
PM7_Total_Energy_ev	-4559.26199
PM7_Electronic_Energy_ev	-33848.04752
PM7_Dipole_Debye	2.22526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	403.69
PM7_COSMO_Volue_cubic_ang	445.99
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.773051654434631
OPENEYE_Name	5-[(1~{S})-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methyl-benzenesulfonamide
SMILES	c1ccc(c(c1)OC)OCCNCC(c2ccc(c(c2)S(=O)(=O)N)C)O
Canonical_SMILES	COc1ccccc1OCCNC[C@H](c1ccc(c(c1)S(=O)(=O)N)C)O
InChI	1/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)/f/h19H2
InChI_3D	1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)/t15-/m1/s1
AuxInfo	1/1/N:13,14,1,2,5,6,4,3,15,17,7,16,9,8,18,10,11,12,19,20,23,21,22,24,25,26/E:(22,23)/F:m/E:m/CRV:26.6/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3d7;s4;d5;d6s10;s7d9;s9;;;;s15;s8s16;;s15s16;;;s18;s10s14;s11s17;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s23;/rC:;-.8675,.4975,0;-6.0629,3.5092,0;-6.9312,3.0129,0;.8675,.4975,0;-.8675,1.5027,0;-5.1976,2.0052,0;-5.1962,3.0104,0;-6.9326,2.0077,0;.8675,1.5027,0;0,2.0104,0;-6.0658,1.4988,0;-7.8008,1.5115,0;1.7379,3.0001,0;-1.7321,4.0104,0;-3.4641,4.0104,0;-.866,3.5104,0;-4.3301,3.5104,0;-6.0698,-1.2512,0;-2.5981,4.5104,0;-7.0684,-.2498,0;-5.0684,-.2527,0;-4.8301,4.3764,0;1.735,2.0001,0;0,3.0104,0;-6.0684,-.2512,0;0,-.5,0;-1.3001,.2469,0;-6.0622,4.0092,0;-7.3634,3.2642,0;1.3001,.2469,0;-1.3012,1.7514,0;-4.7642,1.7558,0;-8.0489,1.9456,0;-7.5527,1.0774,0;-8.2349,1.2634,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-3.7141,4.4434,0;-3.2141,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;-4.0801,3.0774,0;-6.5032,-1.5006,0;-5.6372,-1.5019,0;-2.5981,5.0104,0;-4.5801,4.8094,0;
Duplicates	ChEBI31208_m1_s0_p0;ChEBI135592_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31208_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31208_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31208_m1_s0_p0.sdf