CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07522_p7 (6982)

Formula C₂₀H₂₃N₂O₃S

MW 371.47

InChIKey QSSWSEQPKCCATQ-WZSSPMHKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.8039

PSA 102.42

MR 103.879

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.40458

PM7_Total_Energy_ev -4194.91665

PM7_Electronic_Energy_ev -36168.22389

PM7_Dipole_Debye 15.99695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.379

PM7_LUMO_Energy_ev -3.484

PM7_COSMO_Area_square_ang 336.13

PM7_COSMO_Volue_cubic_ang 448.51

PM7_Electron_Affinity_ev 3.484

PM7_Ionization_Energy_ev 11.379

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -7.4315

PM7_Electronigativity_ev 7.4315

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 6.995211177960734

OPENEYE_Name [(1~{S},2~{R})-1-benzyl-2-hydroxy-3-(2-naphthylsulfonylamino)propyl]ammonium

SMILES c1ccc(cc1)CC(C(CNS(=O)(=O)c2ccc3ccccc3c2)O)[NH3+]

Canonical_SMILES [NH3+][C@H]([C@@H](CNS(=O)(=O)c1ccc2c(c1)cccc2)O)Cc1ccccc1

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/p+1/fC20H23N2O3S/h21H/q+1

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/p+1/t19-,20+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:26.6/rA:49cCCCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:5.2034,9.0188,0;;0,1.0057,0;4.336,8.521,0;6.071,8.5215,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;4.3363,7.5158,0;6.0713,7.5163,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;5.2039,7.0084,0;3.4735,1.0079,0;5.2042,6.0084,0;5.205,3.0084,0;5.2045,5.0084,0;5.2047,4.0084,0;4.2045,5.0081,0;5.2053,2.0084,0;4.8396,.6422,0;3.8392,2.374,0;6.2047,4.0086,0;4.3394,1.5081,0;5.2033,9.5188,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9033,8.7715,0;6.5036,8.7722,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9026,7.267,0;6.5051,7.2677,0;3.9078,-.2479,0;2.5999,2.0124,0;4.7042,6.0082,0;5.7042,6.0085,0;4.705,3.0082,0;5.705,3.0085,0;5.7045,5.0085,0;4.7047,4.0082,0;4.2043,5.5081,0;4.2046,4.5081,0;5.6384,1.7585,0;6.4549,3.5757,0;3.7045,5.008,0;

Duplicates DB07522_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07522_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07522_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07522_p7.sdf

Formula	C₂₀H₂₃N₂O₃S
MW	371.47
InChIKey	QSSWSEQPKCCATQ-WZSSPMHKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.8039
PSA	102.42
MR	103.879
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.40458
PM7_Total_Energy_ev	-4194.91665
PM7_Electronic_Energy_ev	-36168.22389
PM7_Dipole_Debye	15.99695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.379
PM7_LUMO_Energy_ev	-3.484
PM7_COSMO_Area_square_ang	336.13
PM7_COSMO_Volue_cubic_ang	448.51
PM7_Electron_Affinity_ev	3.484
PM7_Ionization_Energy_ev	11.379
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-7.4315
PM7_Electronigativity_ev	7.4315
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	6.995211177960734
OPENEYE_Name	[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-(2-naphthylsulfonylamino)propyl]ammonium
SMILES	c1ccc(cc1)CC(C(CNS(=O)(=O)c2ccc3ccccc3c2)O)[NH3+]
Canonical_SMILES	[NH3+][C@H]([C@@H](CNS(=O)(=O)c1ccc2c(c1)cccc2)O)Cc1ccccc1
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/p+1/fC20H23N2O3S/h21H/q+1
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/p+1/t19-,20+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:26.6/rA:49cCCCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:5.2034,9.0188,0;;0,1.0057,0;4.336,8.521,0;6.071,8.5215,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;4.3363,7.5158,0;6.0713,7.5163,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;5.2039,7.0084,0;3.4735,1.0079,0;5.2042,6.0084,0;5.205,3.0084,0;5.2045,5.0084,0;5.2047,4.0084,0;4.2045,5.0081,0;5.2053,2.0084,0;4.8396,.6422,0;3.8392,2.374,0;6.2047,4.0086,0;4.3394,1.5081,0;5.2033,9.5188,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9033,8.7715,0;6.5036,8.7722,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9026,7.267,0;6.5051,7.2677,0;3.9078,-.2479,0;2.5999,2.0124,0;4.7042,6.0082,0;5.7042,6.0085,0;4.705,3.0082,0;5.705,3.0085,0;5.7045,5.0085,0;4.7047,4.0082,0;4.2043,5.5081,0;4.2046,4.5081,0;5.6384,1.7585,0;6.4549,3.5757,0;3.7045,5.008,0;
Duplicates	DB07522_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07522_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07522_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07522_p7.sdf