CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08305_p0 (7886)

Formula C₁₉H₂₉N₃O₄S₂

MW 427.58

InChIKey KQAGZLQCEURCKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

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 1.65

logP 3.6905

PSA 103.55

MR 119.822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.92725

PM7_Total_Energy_ev -4818.77087

PM7_Electronic_Energy_ev -42052.36173

PM7_Dipole_Debye 9.88822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 407.57

PM7_COSMO_Volue_cubic_ang 493.66

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.895675979680697

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

SMILES c1c2c(cc(c1C)S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)NC(C2)C4CCCC4

Canonical_SMILES CN1CCN(CC1)S(=O)(=O)c1cc2c(cc1C)C[C@@H](NS2(=O)=O)C1CCCC1

InChI 1/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3

InChI_3D 1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1

AuxInfo 1/0/N:18,19,8,9,10,11,12,13,14,15,1,7,2,4,16,3,17,6,5,20,21,22,23,24,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)(23,24)(25,26)/CRV:27.6,28.6/rA:57cCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;s8;s8;s9;;;s12;s13;s10s11;s7s16;s4;;s17;s12s13s19;s14s15;;;;;s5s20d23d24;s6s22d25d26;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;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;-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;-1.5143,-.8772,0;-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;.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;-1.2637,-1.3098,0;-1.7649,-.4445,0;-1.947,-1.1278,0;-4.5949,3.0645,0;-4.0974,3.932,0;-4.7799,3.747,0;3.9064,1.258,0;

Duplicates DB08305_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08305_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08305_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08305_p0.sdf

Formula	C₁₉H₂₉N₃O₄S₂
MW	427.58
InChIKey	KQAGZLQCEURCKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
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	1.65
logP	3.6905
PSA	103.55
MR	119.822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.92725
PM7_Total_Energy_ev	-4818.77087
PM7_Electronic_Energy_ev	-42052.36173
PM7_Dipole_Debye	9.88822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	407.57
PM7_COSMO_Volue_cubic_ang	493.66
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.895675979680697
OPENEYE_Name	(3~{R})-3-cyclopentyl-6-methyl-7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2~{H}-1$l^{6},2-benzothiazine 1,1-dioxide
SMILES	c1c2c(cc(c1C)S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)NC(C2)C4CCCC4
Canonical_SMILES	CN1CCN(CC1)S(=O)(=O)c1cc2c(cc1C)C[C@@H](NS2(=O)=O)C1CCCC1
InChI	1/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3
InChI_3D	1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1
AuxInfo	1/0/N:18,19,8,9,10,11,12,13,14,15,1,7,2,4,16,3,17,6,5,20,21,22,23,24,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)(23,24)(25,26)/CRV:27.6,28.6/rA:57cCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;s8;s8;s9;;;s12;s13;s10s11;s7s16;s4;;s17;s12s13s19;s14s15;;;;;s5s20d23d24;s6s22d25d26;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;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;-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;-1.5143,-.8772,0;-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;.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;-1.2637,-1.3098,0;-1.7649,-.4445,0;-1.947,-1.1278,0;-4.5949,3.0645,0;-4.0974,3.932,0;-4.7799,3.747,0;3.9064,1.258,0;
Duplicates	DB08305_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08305_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08305_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08305_p0.sdf