CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08304_p0 (7884)

Formula C₁₈H₂₇N₃O₄S₂

MW 413.55

InChIKey QZBQVXXESPXFPZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 3.3821

PSA 103.55

MR 114.856

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.45226

PM7_Total_Energy_ev -4668.56031

PM7_Electronic_Energy_ev -39616.88024

PM7_Dipole_Debye 7.83431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 393.58

PM7_COSMO_Volue_cubic_ang 469.41

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 3.061363499199409

OPENEYE_Name (3~{R})-3-cyclopentyl-7-(4-methylpiperazin-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)N4CCN(CC4)C

Canonical_SMILES CN1CCN(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

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/t17-/m1/s1

AuxInfo 1/0/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)/CRV:26.6,27.6/rA:54cCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.6155,3.5056,0;-3.4786,2.0008,0;-1.7437,3.0056,0;-2.6067,1.5007,0;5.1981,.3067,0;3.4748,.0022,0;-4.3462,3.4982,0;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;-2.9387,3.8871,0;-2.2956,3.8899,0;-3.6487,1.5306,0;-3.9711,2.0871,0;-1.5749,3.4763,0;-1.2507,2.9221,0;-2.2857,1.1174,0;-2.9277,1.1174,0;5.0591,.787,0;3.6455,-.4677,0;-4.5949,3.0645,0;-4.0974,3.932,0;-4.7799,3.747,0;3.9064,1.258,0;

Duplicates DB08304_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08304_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08304_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08304_p0.sdf

Formula	C₁₈H₂₇N₃O₄S₂
MW	413.55
InChIKey	QZBQVXXESPXFPZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	3.3821
PSA	103.55
MR	114.856
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.45226
PM7_Total_Energy_ev	-4668.56031
PM7_Electronic_Energy_ev	-39616.88024
PM7_Dipole_Debye	7.83431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	393.58
PM7_COSMO_Volue_cubic_ang	469.41
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	3.061363499199409
OPENEYE_Name	(3~{R})-3-cyclopentyl-7-(4-methylpiperazin-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)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(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
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/t17-/m1/s1
AuxInfo	1/0/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)/CRV:26.6,27.6/rA:54cCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.6155,3.5056,0;-3.4786,2.0008,0;-1.7437,3.0056,0;-2.6067,1.5007,0;5.1981,.3067,0;3.4748,.0022,0;-4.3462,3.4982,0;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;-2.9387,3.8871,0;-2.2956,3.8899,0;-3.6487,1.5306,0;-3.9711,2.0871,0;-1.5749,3.4763,0;-1.2507,2.9221,0;-2.2857,1.1174,0;-2.9277,1.1174,0;5.0591,.787,0;3.6455,-.4677,0;-4.5949,3.0645,0;-4.0974,3.932,0;-4.7799,3.747,0;3.9064,1.258,0;
Duplicates	DB08304_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08304_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08304_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08304_p0.sdf