CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06506_p7 (5889)

Formula C₂₁H₂₅N₂O₄S

MW 401.5

InChIKey YGYBFMRFXNDIPO-IGXQYVFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.5872

PSA 88.67

MR 111.387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.88692

PM7_Total_Energy_ev -4640.48573

PM7_Electronic_Energy_ev -36090.01988

PM7_Dipole_Debye 8.0326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.605

PM7_LUMO_Energy_ev -3.936

PM7_COSMO_Area_square_ang 419.81

PM7_COSMO_Volue_cubic_ang 467.44

PM7_Electron_Affinity_ev 3.936

PM7_Ionization_Energy_ev 11.605

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -7.7705

PM7_Electronigativity_ev 7.7705

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 7.873343362889555

OPENEYE_Name [(2~{R})-chroman-2-yl]methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]ammonium

SMILES c1ccc2c(c1)C(=O)N(S2(=O)=O)CCCC[NH2+]CC3CCc4ccccc4O3

Canonical_SMILES O=C1c2ccccc2S(=O)(=O)N1CCCC[NH2+]C[C@H]1CCc2c(O1)cccc2

InChI 1/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/p+1/fC21H25N2O4S/h22H/q+1

InChI_3D 1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/p+1/t17-/m1/s1

AuxInfo 1/1/N:2,1,3,4,19,18,6,5,7,8,14,15,21,20,17,10,16,9,11,12,13,23,22,24,25,26,27,28/E:(25,26)/F:m/E:m/CRV:28.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;s10;s14;s15;s16;;s18;s18;s19;s13s20;s17s21;d13;;;s11s16;s12s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:;13.176,-2.416,0;12.2319,-2.7626,0;0,1.0058,0;.868,-.4979,0;13.3442,-1.4296,0;11.4558,-2.1228,0;.868,1.5137,0;1.736,-.0013,0;12.5789,-.7859,0;11.6332,-1.1316,0;1.736,1.0058,0;2.6938,-.3126,0;12.7516,.2006,0;11.9816,.8484,0;11.0358,.5026,0;9.2858,.5025,0;5.2858,.5023,0;6.2858,.5024,0;4.2858,.5023,0;7.2858,.5024,0;3.2858,.5022,0;8.2858,.5025,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;10.8599,-.491,0;2.6938,1.3168,0;-.4327,-.2506,0;13.5604,-2.7358,0;12.1479,-3.2555,0;-.4337,1.2545,0;.8677,-.9979,0;13.8137,-1.2576,0;10.9865,-2.2953,0;.868,2.0137,0;13.0018,.6335,0;13.2215,.0298,0;11.7313,1.2813,0;12.3647,1.1697,0;10.9486,.995,0;9.2858,.0025,0;9.2858,1.0025,0;5.2858,.0023,0;5.2858,1.0023,0;6.2858,1.0024,0;6.2858,.0024,0;4.2858,.0023,0;4.2858,1.0023,0;7.2858,1.0024,0;7.2858,.0024,0;8.2858,.0025,0;8.2858,1.0025,0;

Duplicates DB06506_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06506_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06506_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06506_p7.sdf

Formula	C₂₁H₂₅N₂O₄S
MW	401.5
InChIKey	YGYBFMRFXNDIPO-IGXQYVFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.5872
PSA	88.67
MR	111.387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.88692
PM7_Total_Energy_ev	-4640.48573
PM7_Electronic_Energy_ev	-36090.01988
PM7_Dipole_Debye	8.0326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.605
PM7_LUMO_Energy_ev	-3.936
PM7_COSMO_Area_square_ang	419.81
PM7_COSMO_Volue_cubic_ang	467.44
PM7_Electron_Affinity_ev	3.936
PM7_Ionization_Energy_ev	11.605
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-7.7705
PM7_Electronigativity_ev	7.7705
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	7.873343362889555
OPENEYE_Name	[(2~{R})-chroman-2-yl]methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]ammonium
SMILES	c1ccc2c(c1)C(=O)N(S2(=O)=O)CCCC[NH2+]CC3CCc4ccccc4O3
Canonical_SMILES	O=C1c2ccccc2S(=O)(=O)N1CCCC[NH2+]C[C@H]1CCc2c(O1)cccc2
InChI	1/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/p+1/fC21H25N2O4S/h22H/q+1
InChI_3D	1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/p+1/t17-/m1/s1
AuxInfo	1/1/N:2,1,3,4,19,18,6,5,7,8,14,15,21,20,17,10,16,9,11,12,13,23,22,24,25,26,27,28/E:(25,26)/F:m/E:m/CRV:28.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;s10;s14;s15;s16;;s18;s18;s19;s13s20;s17s21;d13;;;s11s16;s12s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:;13.176,-2.416,0;12.2319,-2.7626,0;0,1.0058,0;.868,-.4979,0;13.3442,-1.4296,0;11.4558,-2.1228,0;.868,1.5137,0;1.736,-.0013,0;12.5789,-.7859,0;11.6332,-1.1316,0;1.736,1.0058,0;2.6938,-.3126,0;12.7516,.2006,0;11.9816,.8484,0;11.0358,.5026,0;9.2858,.5025,0;5.2858,.5023,0;6.2858,.5024,0;4.2858,.5023,0;7.2858,.5024,0;3.2858,.5022,0;8.2858,.5025,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;10.8599,-.491,0;2.6938,1.3168,0;-.4327,-.2506,0;13.5604,-2.7358,0;12.1479,-3.2555,0;-.4337,1.2545,0;.8677,-.9979,0;13.8137,-1.2576,0;10.9865,-2.2953,0;.868,2.0137,0;13.0018,.6335,0;13.2215,.0298,0;11.7313,1.2813,0;12.3647,1.1697,0;10.9486,.995,0;9.2858,.0025,0;9.2858,1.0025,0;5.2858,.0023,0;5.2858,1.0023,0;6.2858,1.0024,0;6.2858,.0024,0;4.2858,.0023,0;4.2858,1.0023,0;7.2858,1.0024,0;7.2858,.0024,0;8.2858,.0025,0;8.2858,1.0025,0;
Duplicates	DB06506_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06506_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06506_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06506_p7.sdf