CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06506_p0 (5888)

Formula C₂₁H₂₄N₂O₄S

MW 400.49

InChIKey YGYBFMRFXNDIPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 4.0043

PSA 84.09

MR 110.129

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.93025

PM7_Total_Energy_ev -4633.40213

PM7_Electronic_Energy_ev -35656.39797

PM7_Dipole_Debye 4.04358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -1.332

PM7_COSMO_Area_square_ang 418.23

PM7_COSMO_Volue_cubic_ang 465.14

PM7_Electron_Affinity_ev 1.332

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 3.4435632

OPENEYE_Name 2-[4-[[(2~{R})-chroman-2-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one

SMILES c1ccc2c(c1)C(=O)N(S2(=O)=O)CCCCNCC3CCc4ccccc4O3

Canonical_SMILES O=C1c2ccccc2S(=O)(=O)N1CCCCNC[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

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/t17-/m1/s1

AuxInfo 1/0/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)/CRV:28.6/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;8.2034,-5.1918,0;7.4312,-4.5475,0;0,1.0058,0;.868,-.4979,0;9.1418,-4.8443,0;7.5972,-3.5555,0;.868,1.5137,0;1.736,-.0013,0;9.3166,-3.8597,0;8.5444,-3.2135,0;1.736,1.0058,0;2.6938,-.3126,0;10.2572,-3.5159,0;10.4333,-2.5252,0;9.6609,-1.879,0;8.7858,-.3635,0;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;8.7125,-2.2235,0;2.6938,1.3168,0;-.4327,-.2506,0;8.1187,-5.6846,0;6.9624,-4.7212,0;-.4337,1.2545,0;.8677,-.9979,0;9.5255,-5.1648,0;7.2132,-3.2353,0;.868,2.0137,0;10.7572,-3.5162,0;10.3443,-4.0083,0;10.6831,-2.092,0;10.9031,-2.6964,0;10.0437,-1.5573,0;8.3529,-.6135,0;9.2188,-.1135,0;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;8.5358,.9355,0;

Duplicates DB06506_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06506_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06506_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06506_p0.sdf

Formula	C₂₁H₂₄N₂O₄S
MW	400.49
InChIKey	YGYBFMRFXNDIPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	4.0043
PSA	84.09
MR	110.129
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.93025
PM7_Total_Energy_ev	-4633.40213
PM7_Electronic_Energy_ev	-35656.39797
PM7_Dipole_Debye	4.04358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-1.332
PM7_COSMO_Area_square_ang	418.23
PM7_COSMO_Volue_cubic_ang	465.14
PM7_Electron_Affinity_ev	1.332
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	3.4435632
OPENEYE_Name	2-[4-[[(2~{R})-chroman-2-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILES	c1ccc2c(c1)C(=O)N(S2(=O)=O)CCCCNCC3CCc4ccccc4O3
Canonical_SMILES	O=C1c2ccccc2S(=O)(=O)N1CCCCNC[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
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/t17-/m1/s1
AuxInfo	1/0/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)/CRV:28.6/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;8.2034,-5.1918,0;7.4312,-4.5475,0;0,1.0058,0;.868,-.4979,0;9.1418,-4.8443,0;7.5972,-3.5555,0;.868,1.5137,0;1.736,-.0013,0;9.3166,-3.8597,0;8.5444,-3.2135,0;1.736,1.0058,0;2.6938,-.3126,0;10.2572,-3.5159,0;10.4333,-2.5252,0;9.6609,-1.879,0;8.7858,-.3635,0;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;8.7125,-2.2235,0;2.6938,1.3168,0;-.4327,-.2506,0;8.1187,-5.6846,0;6.9624,-4.7212,0;-.4337,1.2545,0;.8677,-.9979,0;9.5255,-5.1648,0;7.2132,-3.2353,0;.868,2.0137,0;10.7572,-3.5162,0;10.3443,-4.0083,0;10.6831,-2.092,0;10.9031,-2.6964,0;10.0437,-1.5573,0;8.3529,-.6135,0;9.2188,-.1135,0;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;8.5358,.9355,0;
Duplicates	DB06506_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06506_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06506_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06506_p0.sdf