CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16623_s0_p7 (13052)

Formula C₁₀H₁₇N₂O₃S

MW 245.32

InChIKey ZHOWHMXTJFZXRB-ZPMYCHTJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 0.4385

PSA 91.39

MR 64.5129

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.87775

PM7_Total_Energy_ev -2886.42955

PM7_Electronic_Energy_ev -18380.17402

PM7_Dipole_Debye 12.84141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.229

PM7_LUMO_Energy_ev -3.786

PM7_COSMO_Area_square_ang 270.04

PM7_COSMO_Volue_cubic_ang 292.39

PM7_Electron_Affinity_ev 3.786

PM7_Ionization_Energy_ev 12.229

PM7_Energy_Gap_ev 8.443

PM7_Global_Hardness_ev 4.2215

PM7_Global_Softness_ev 0.23688262465948123

PM7_Chemical_Potential_ev -8.0075

PM7_Electronigativity_ev 8.0075

PM7_Back_Donation_Energy_ev -1.055375

PM7_Electrophilicity_ev 7.5944636089067865

OPENEYE_Name [(2~{R})-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-methyl-ammonium

SMILES c1cc(cc(c1)NS(=O)(=O)C)C(C[NH2+]C)O

Canonical_SMILES C[NH2+]C[C@@H](c1cccc(c1)NS(=O)(=O)C)O

InChI 1/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3/p+1/fC10H17N2O3S/h11H/q+1

InChI_3D 1S/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,4,9,5,6,10,12,11,15,13,14,16/E:(14,15)/F:m/E:m/CRV:16.6/rA:33cCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s9;s6;s7s9;;;s10;s8s11d13d14;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s15;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3287,-1.5075,0;-1.7321,4.7604,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.7604,0;3.4634,-1.0063,0;-.366,5.1264,0;-1.366,3.3944,0;2.2341,.8615,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;.433,4.0104,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;

Duplicates DB16623_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16623_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16623_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16623_s0_p7.sdf

Formula	C₁₀H₁₇N₂O₃S
MW	245.32
InChIKey	ZHOWHMXTJFZXRB-ZPMYCHTJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	0.4385
PSA	91.39
MR	64.5129
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.87775
PM7_Total_Energy_ev	-2886.42955
PM7_Electronic_Energy_ev	-18380.17402
PM7_Dipole_Debye	12.84141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.229
PM7_LUMO_Energy_ev	-3.786
PM7_COSMO_Area_square_ang	270.04
PM7_COSMO_Volue_cubic_ang	292.39
PM7_Electron_Affinity_ev	3.786
PM7_Ionization_Energy_ev	12.229
PM7_Energy_Gap_ev	8.443
PM7_Global_Hardness_ev	4.2215
PM7_Global_Softness_ev	0.23688262465948123
PM7_Chemical_Potential_ev	-8.0075
PM7_Electronigativity_ev	8.0075
PM7_Back_Donation_Energy_ev	-1.055375
PM7_Electrophilicity_ev	7.5944636089067865
OPENEYE_Name	[(2~{R})-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-methyl-ammonium
SMILES	c1cc(cc(c1)NS(=O)(=O)C)C(C[NH2+]C)O
Canonical_SMILES	C[NH2+]C[C@@H](c1cccc(c1)NS(=O)(=O)C)O
InChI	1/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3/p+1/fC10H17N2O3S/h11H/q+1
InChI_3D	1S/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,4,9,5,6,10,12,11,15,13,14,16/E:(14,15)/F:m/E:m/CRV:16.6/rA:33cCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s9;s6;s7s9;;;s10;s8s11d13d14;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s15;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3287,-1.5075,0;-1.7321,4.7604,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.7604,0;3.4634,-1.0063,0;-.366,5.1264,0;-1.366,3.3944,0;2.2341,.8615,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;.433,4.0104,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;
Duplicates	DB16623_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16623_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16623_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16623_s0_p7.sdf