CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07944 (7452)

Formula C₂₀H₂₂N₃O₃S

MW 384.47

InChIKey MPTWCWHNLVMCRW-LDXIPRCENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.3276

PSA 89.95

MR 107.337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.91216

PM7_Total_Energy_ev -4367.58572

PM7_Electronic_Energy_ev -34940.0827

PM7_Dipole_Debye 32.75725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.092

PM7_LUMO_Energy_ev -4.936

PM7_COSMO_Area_square_ang 389.64

PM7_COSMO_Volue_cubic_ang 457.27

PM7_Electron_Affinity_ev 4.936

PM7_Ionization_Energy_ev 11.092

PM7_Energy_Gap_ev 6.156

PM7_Global_Hardness_ev 3.078

PM7_Global_Softness_ev 0.3248862897985705

PM7_Chemical_Potential_ev -8.014

PM7_Electronigativity_ev 8.014

PM7_Back_Donation_Energy_ev -0.7695

PM7_Electrophilicity_ev 10.432780376868097

OPENEYE_Name ~{N}-[3-methyl-5-[2-(pyridin-1-ium-4-ylamino)ethoxy]phenyl]benzenesulfonamide

SMILES c1ccc(cc1)S(=O)(=O)Nc2cc(cc(c2)OCCNc3cc[nH+]cc3)C

Canonical_SMILES Cc1cc(OCCNc2cc[nH+]cc2)cc(c1)NS(=O)(=O)c1ccccc1

InChI 1/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)/p+1/fC20H22N3O3S/h21-22H/q+1

InChI_3D 1S/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)/p+1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,11,12,19,20,8,9,10,13,14,15,16,17,21,22,23,24,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(24,25)/F:m/E:m/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d6;s7;d8s9;s6d7;s8d10;d9s10;d4s5;s13;;s19;s11d12;s14s19;s15;;;s16s20;s17s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:8.4559,-3.8899,0;8.4573,-4.89,0;7.592,-3.3862,0;7.5861,-5.3913,0;6.7207,-3.8875,0;-.8675,.4975,0;.8675,.4975,0;2.5981,-5.5104,0;1.7306,-4.0077,0;3.4656,-4.0077,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,-5.0129,0;;3.4656,-5.0129,0;2.5981,-3.5,0;6.7133,-4.8926,0;.8653,-5.5142,0;.866,-1.5,0;1.7321,-2,0;0,2.0104,0;0,-1,0;4.9798,-5.8901,0;6.3453,-6.2581,0;5.3479,-4.5246,0;2.5981,-2.5,0;5.8466,-5.3914,0;8.8892,-3.6406,0;8.8903,-5.14,0;7.5934,-2.8862,0;7.5868,-5.8913,0;6.2888,-3.6356,0;-1.3001,.2469,0;1.3001,.2469,0;2.5981,-6.0104,0;1.2968,-3.759,0;3.8993,-3.759,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1159,-5.9468,0;.6146,-5.0815,0;.4326,-5.7648,0;.616,-1.933,0;1.116,-1.067,0;1.9821,-1.567,0;1.4821,-2.433,0;0,2.5104,0;-.433,-1.25,0;4.9791,-6.3901,0;

Duplicates DB07944

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07944.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07944.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07944.sdf

Formula	C₂₀H₂₂N₃O₃S
MW	384.47
InChIKey	MPTWCWHNLVMCRW-LDXIPRCENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.3276
PSA	89.95
MR	107.337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.91216
PM7_Total_Energy_ev	-4367.58572
PM7_Electronic_Energy_ev	-34940.0827
PM7_Dipole_Debye	32.75725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.092
PM7_LUMO_Energy_ev	-4.936
PM7_COSMO_Area_square_ang	389.64
PM7_COSMO_Volue_cubic_ang	457.27
PM7_Electron_Affinity_ev	4.936
PM7_Ionization_Energy_ev	11.092
PM7_Energy_Gap_ev	6.156
PM7_Global_Hardness_ev	3.078
PM7_Global_Softness_ev	0.3248862897985705
PM7_Chemical_Potential_ev	-8.014
PM7_Electronigativity_ev	8.014
PM7_Back_Donation_Energy_ev	-0.7695
PM7_Electrophilicity_ev	10.432780376868097
OPENEYE_Name	~{N}-[3-methyl-5-[2-(pyridin-1-ium-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)Nc2cc(cc(c2)OCCNc3cc[nH+]cc3)C
Canonical_SMILES	Cc1cc(OCCNc2cc[nH+]cc2)cc(c1)NS(=O)(=O)c1ccccc1
InChI	1/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)/p+1/fC20H22N3O3S/h21-22H/q+1
InChI_3D	1S/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)/p+1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,11,12,19,20,8,9,10,13,14,15,16,17,21,22,23,24,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(24,25)/F:m/E:m/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d6;s7;d8s9;s6d7;s8d10;d9s10;d4s5;s13;;s19;s11d12;s14s19;s15;;;s16s20;s17s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:8.4559,-3.8899,0;8.4573,-4.89,0;7.592,-3.3862,0;7.5861,-5.3913,0;6.7207,-3.8875,0;-.8675,.4975,0;.8675,.4975,0;2.5981,-5.5104,0;1.7306,-4.0077,0;3.4656,-4.0077,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,-5.0129,0;;3.4656,-5.0129,0;2.5981,-3.5,0;6.7133,-4.8926,0;.8653,-5.5142,0;.866,-1.5,0;1.7321,-2,0;0,2.0104,0;0,-1,0;4.9798,-5.8901,0;6.3453,-6.2581,0;5.3479,-4.5246,0;2.5981,-2.5,0;5.8466,-5.3914,0;8.8892,-3.6406,0;8.8903,-5.14,0;7.5934,-2.8862,0;7.5868,-5.8913,0;6.2888,-3.6356,0;-1.3001,.2469,0;1.3001,.2469,0;2.5981,-6.0104,0;1.2968,-3.759,0;3.8993,-3.759,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1159,-5.9468,0;.6146,-5.0815,0;.4326,-5.7648,0;.616,-1.933,0;1.116,-1.067,0;1.9821,-1.567,0;1.4821,-2.433,0;0,2.5104,0;-.433,-1.25,0;4.9791,-6.3901,0;
Duplicates	DB07944
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07944.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07944.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07944.sdf