CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07522_p0 (6981)

Formula C₂₀H₂₂N₂O₃S

MW 370.47

InChIKey QSSWSEQPKCCATQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 4.221

PSA 100.8

MR 102.621

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.46453

PM7_Total_Energy_ev -4187.92801

PM7_Electronic_Energy_ev -33672.14013

PM7_Dipole_Debye 4.60549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 375.76

PM7_COSMO_Volue_cubic_ang 445.96

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 3.4092462841667714

OPENEYE_Name ~{N}-[(2~{R},3~{S})-3-amino-2-hydroxy-4-phenyl-butyl]naphthalene-2-sulfonamide

SMILES c1ccc(cc1)CC(C(CNS(=O)(=O)c2ccc3ccccc3c2)O)N

Canonical_SMILES O[C@@H]([C@H](Cc1ccccc1)N)CNS(=O)(=O)c1ccc2c(c1)cccc2

InChI 1/C20H22N2O3S/c21-19(12-15-6-2-1-3-7-15)20(23)14-22-26(24,25)18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19-20,22-23H,12,14,21H2

InChI_3D 1S/C20H22N2O3S/c21-19(12-15-6-2-1-3-7-15)20(23)14-22-26(24,25)18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19-20,22-23H,12,14,21H2/t19-,20+/m0/s1

AuxInfo 1/0/N:1,4,5,2,3,9,10,6,7,8,11,17,12,18,15,13,14,16,19,20,21,22,25,23,24,26/E:(2,3)(6,7)(24,25)/CRV:26.6/rA:48cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;s15;;s17;s18s19;s19;s18;;;s20;s16s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s18;s18;s19;s20;s21;s21;s22;s25;/rC:11.2774,-1.4952,0;;0,1.0057,0;10.413,-1.998,0;11.28,-.4952,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;9.5423,-1.4956,0;10.4094,.0072,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;9.5361,-.4905,0;3.4735,1.0079,0;8.6699,.0093,0;6.0714,1.5086,0;7.8038,.5091,0;6.9376,1.0088,0;7.304,-.3571,0;5.2053,2.0084,0;3.8392,2.374,0;4.8396,.6422,0;7.4374,1.875,0;4.3394,1.5081,0;11.7105,-1.7451,0;-.4327,-.2506,0;-.4337,1.2544,0;10.4138,-2.498,0;11.7134,-.2457,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;9.1101,-1.747,0;10.4107,.5072,0;3.9078,-.2479,0;2.5999,2.0124,0;8.42,-.4238,0;8.9198,.4424,0;5.8216,1.0755,0;6.3213,1.9417,0;8.0536,.9421,0;6.6877,.5758,0;7.5541,-.79,0;6.804,-.3572,0;5.2051,2.5084,0;7.1873,2.3079,0;

Duplicates DB07522_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07522_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07522_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07522_p0.sdf

Formula	C₂₀H₂₂N₂O₃S
MW	370.47
InChIKey	QSSWSEQPKCCATQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	4.221
PSA	100.8
MR	102.621
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.46453
PM7_Total_Energy_ev	-4187.92801
PM7_Electronic_Energy_ev	-33672.14013
PM7_Dipole_Debye	4.60549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	375.76
PM7_COSMO_Volue_cubic_ang	445.96
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	3.4092462841667714
OPENEYE_Name	~{N}-[(2~{R},3~{S})-3-amino-2-hydroxy-4-phenyl-butyl]naphthalene-2-sulfonamide
SMILES	c1ccc(cc1)CC(C(CNS(=O)(=O)c2ccc3ccccc3c2)O)N
Canonical_SMILES	O[C@@H]([C@H](Cc1ccccc1)N)CNS(=O)(=O)c1ccc2c(c1)cccc2
InChI	1/C20H22N2O3S/c21-19(12-15-6-2-1-3-7-15)20(23)14-22-26(24,25)18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19-20,22-23H,12,14,21H2
InChI_3D	1S/C20H22N2O3S/c21-19(12-15-6-2-1-3-7-15)20(23)14-22-26(24,25)18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19-20,22-23H,12,14,21H2/t19-,20+/m0/s1
AuxInfo	1/0/N:1,4,5,2,3,9,10,6,7,8,11,17,12,18,15,13,14,16,19,20,21,22,25,23,24,26/E:(2,3)(6,7)(24,25)/CRV:26.6/rA:48cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;s15;;s17;s18s19;s19;s18;;;s20;s16s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s18;s18;s19;s20;s21;s21;s22;s25;/rC:11.2774,-1.4952,0;;0,1.0057,0;10.413,-1.998,0;11.28,-.4952,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;9.5423,-1.4956,0;10.4094,.0072,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;9.5361,-.4905,0;3.4735,1.0079,0;8.6699,.0093,0;6.0714,1.5086,0;7.8038,.5091,0;6.9376,1.0088,0;7.304,-.3571,0;5.2053,2.0084,0;3.8392,2.374,0;4.8396,.6422,0;7.4374,1.875,0;4.3394,1.5081,0;11.7105,-1.7451,0;-.4327,-.2506,0;-.4337,1.2544,0;10.4138,-2.498,0;11.7134,-.2457,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;9.1101,-1.747,0;10.4107,.5072,0;3.9078,-.2479,0;2.5999,2.0124,0;8.42,-.4238,0;8.9198,.4424,0;5.8216,1.0755,0;6.3213,1.9417,0;8.0536,.9421,0;6.6877,.5758,0;7.5541,-.79,0;6.804,-.3572,0;5.2051,2.5084,0;7.1873,2.3079,0;
Duplicates	DB07522_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07522_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07522_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07522_p0.sdf