CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08304_p7 (7885)

Formula C₁₈H₂₈N₃O₄S₂

MW 414.56

InChIKey QZBQVXXESPXFPZ-YIYCIRMUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 3.5963

PSA 104.75

MR 115.818

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.92844

PM7_Total_Energy_ev -4675.60463

PM7_Electronic_Energy_ev -40190.39816

PM7_Dipole_Debye 19.67274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.159

PM7_LUMO_Energy_ev -4.131

PM7_COSMO_Area_square_ang 396.11

PM7_COSMO_Volue_cubic_ang 475.87

PM7_Electron_Affinity_ev 4.131

PM7_Ionization_Energy_ev 12.159

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -8.145

PM7_Electronigativity_ev 8.145

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 8.263705156950673

OPENEYE_Name (3~{R})-3-cyclopentyl-7-(4-methylpiperazin-4-ium-1-yl)sulfonyl-3,4-dihydro-2~{H}-1$l^{6},2-benzothiazine 1,1-dioxide

SMILES c1cc(cc2c1CC(NS2(=O)=O)C3CCCC3)S(=O)(=O)N4CC[NH+](CC4)C

Canonical_SMILES C[N@@H+]1CCN(CC1)S(=O)(=O)c1ccc2c(c1)S(=O)(=O)N[C@H](C2)C1CCCC1

InChI 1/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/p+1/fC18H28N3O4S2/h20H/q+1

InChI_3D 1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:18,8,9,10,11,1,2,12,13,14,15,7,3,16,4,6,17,5,19,20,21,22,23,24,25,26,27/E:(2,3)(4,5)(8,9)(10,11)(22,23)(24,25)/F:m/E:m/CRV:26.6,27.6/rA:55cCCCCCCCCCCCCCCCCCCNN+NOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s8;s9;;;s12;s13;s10s11;s7s16;;s17;s12s13s18;s14s15;;;;;s5s19d22d23;s6s21d24d25;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;6.2381,-.9323,0;6.77,-.0836,0;5.2662,-.691,0;6.1239,.6855,0;-3.47,1.9958,0;-2.607,3.5007,0;-2.5981,1.4958,0;-1.7351,3.0007,0;5.1981,.3067,0;3.4748,.0022,0;-5.2007,2.6886,0;3.4735,1.0079,0;-3.4787,3.0007,0;-1.7349,2.0007,0;1.9555,2.276,0;3.2428,2.2794,0;-1.365,.6357,0;-.37,2.3707,0;2.6012,1.5124,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;6.6874,-1.1518,0;6.0672,-1.4022,0;7.1173,.2761,0;7.1638,-.3917,0;5.1967,-1.1862,0;4.7665,-.6732,0;5.8877,1.1262,0;6.5379,.9658,0;-3.6388,1.5252,0;-3.963,2.0793,0;-2.928,3.884,0;-2.2859,3.884,0;-2.2749,1.1143,0;-2.918,1.1116,0;-1.565,3.4709,0;-1.2426,2.9144,0;5.0591,.787,0;3.6455,-.4677,0;-5.1115,2.1966,0;-5.2898,3.1805,0;-5.6926,2.5994,0;3.9064,1.258,0;-3.6502,3.4704,0;

Duplicates DB08304_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08304_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08304_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08304_p7.sdf

Formula	C₁₈H₂₈N₃O₄S₂
MW	414.56
InChIKey	QZBQVXXESPXFPZ-YIYCIRMUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	3.5963
PSA	104.75
MR	115.818
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.92844
PM7_Total_Energy_ev	-4675.60463
PM7_Electronic_Energy_ev	-40190.39816
PM7_Dipole_Debye	19.67274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.159
PM7_LUMO_Energy_ev	-4.131
PM7_COSMO_Area_square_ang	396.11
PM7_COSMO_Volue_cubic_ang	475.87
PM7_Electron_Affinity_ev	4.131
PM7_Ionization_Energy_ev	12.159
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-8.145
PM7_Electronigativity_ev	8.145
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	8.263705156950673
OPENEYE_Name	(3~{R})-3-cyclopentyl-7-(4-methylpiperazin-4-ium-1-yl)sulfonyl-3,4-dihydro-2~{H}-1$l^{6},2-benzothiazine 1,1-dioxide
SMILES	c1cc(cc2c1CC(NS2(=O)=O)C3CCCC3)S(=O)(=O)N4CC[NH+](CC4)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)S(=O)(=O)c1ccc2c(c1)S(=O)(=O)N[C@H](C2)C1CCCC1
InChI	1/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/p+1/fC18H28N3O4S2/h20H/q+1
InChI_3D	1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:18,8,9,10,11,1,2,12,13,14,15,7,3,16,4,6,17,5,19,20,21,22,23,24,25,26,27/E:(2,3)(4,5)(8,9)(10,11)(22,23)(24,25)/F:m/E:m/CRV:26.6,27.6/rA:55cCCCCCCCCCCCCCCCCCCNN+NOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s8;s9;;;s12;s13;s10s11;s7s16;;s17;s12s13s18;s14s15;;;;;s5s19d22d23;s6s21d24d25;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;6.2381,-.9323,0;6.77,-.0836,0;5.2662,-.691,0;6.1239,.6855,0;-3.47,1.9958,0;-2.607,3.5007,0;-2.5981,1.4958,0;-1.7351,3.0007,0;5.1981,.3067,0;3.4748,.0022,0;-5.2007,2.6886,0;3.4735,1.0079,0;-3.4787,3.0007,0;-1.7349,2.0007,0;1.9555,2.276,0;3.2428,2.2794,0;-1.365,.6357,0;-.37,2.3707,0;2.6012,1.5124,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;6.6874,-1.1518,0;6.0672,-1.4022,0;7.1173,.2761,0;7.1638,-.3917,0;5.1967,-1.1862,0;4.7665,-.6732,0;5.8877,1.1262,0;6.5379,.9658,0;-3.6388,1.5252,0;-3.963,2.0793,0;-2.928,3.884,0;-2.2859,3.884,0;-2.2749,1.1143,0;-2.918,1.1116,0;-1.565,3.4709,0;-1.2426,2.9144,0;5.0591,.787,0;3.6455,-.4677,0;-5.1115,2.1966,0;-5.2898,3.1805,0;-5.6926,2.5994,0;3.9064,1.258,0;-3.6502,3.4704,0;
Duplicates	DB08304_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08304_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08304_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08304_p7.sdf