CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08305_p7 (7887)

Formula C₁₉H₃₀N₃O₄S₂

MW 428.58

InChIKey KQAGZLQCEURCKJ-MEYQJDLPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

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 1.65

logP 3.9047

PSA 104.75

MR 120.784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.63676

PM7_Total_Energy_ev -4825.78165

PM7_Electronic_Energy_ev -42512.85519

PM7_Dipole_Debye 24.18426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.919

PM7_LUMO_Energy_ev -4.151

PM7_COSMO_Area_square_ang 410.64

PM7_COSMO_Volue_cubic_ang 497.65

PM7_Electron_Affinity_ev 4.151

PM7_Ionization_Energy_ev 11.919

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -8.035

PM7_Electronigativity_ev 8.035

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 8.311177265705458

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

SMILES c1c2c(cc(c1C)S(=O)(=O)N3CC[NH+](CC3)C)S(=O)(=O)NC(C2)C4CCCC4

Canonical_SMILES C[N@@H+]1CCN(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/p+1/fC19H30N3O4S2/h21H/q+1

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/p+1/t17-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:27.6,28.6/rA:58cCCCCCCCCCCCCCCCCCCCNN+NOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-2.607,3.5007,0;-3.47,1.9958,0;-1.7351,3.0007,0;-2.5981,1.4958,0;5.1981,.3067,0;3.4748,.0022,0;-1.5143,-.8772,0;-3.8216,3.9401,0;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;-2.2859,3.884,0;-2.928,3.884,0;-3.963,2.0793,0;-3.6387,1.5252,0;-1.2426,2.9144,0;-1.565,3.4709,0;-2.918,1.1116,0;-2.2749,1.1143,0;5.0591,.787,0;3.6455,-.4677,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;-1.947,-1.1278,0;-3.352,4.1116,0;-4.2913,3.7686,0;-3.9931,4.4098,0;3.9064,1.258,0;-3.9707,2.9115,0;

Duplicates DB08305_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08305_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08305_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08305_p7.sdf

Formula	C₁₉H₃₀N₃O₄S₂
MW	428.58
InChIKey	KQAGZLQCEURCKJ-MEYQJDLPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
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	1.65
logP	3.9047
PSA	104.75
MR	120.784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.63676
PM7_Total_Energy_ev	-4825.78165
PM7_Electronic_Energy_ev	-42512.85519
PM7_Dipole_Debye	24.18426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.919
PM7_LUMO_Energy_ev	-4.151
PM7_COSMO_Area_square_ang	410.64
PM7_COSMO_Volue_cubic_ang	497.65
PM7_Electron_Affinity_ev	4.151
PM7_Ionization_Energy_ev	11.919
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-8.035
PM7_Electronigativity_ev	8.035
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	8.311177265705458
OPENEYE_Name	(3~{R})-3-cyclopentyl-6-methyl-7-(4-methylpiperazin-4-ium-1-yl)sulfonyl-3,4-dihydro-2~{H}-1$l^{6},2-benzothiazine 1,1-dioxide
SMILES	c1c2c(cc(c1C)S(=O)(=O)N3CC[NH+](CC3)C)S(=O)(=O)NC(C2)C4CCCC4
Canonical_SMILES	C[N@@H+]1CCN(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/p+1/fC19H30N3O4S2/h21H/q+1
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/p+1/t17-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:27.6,28.6/rA:58cCCCCCCCCCCCCCCCCCCCNN+NOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-2.607,3.5007,0;-3.47,1.9958,0;-1.7351,3.0007,0;-2.5981,1.4958,0;5.1981,.3067,0;3.4748,.0022,0;-1.5143,-.8772,0;-3.8216,3.9401,0;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;-2.2859,3.884,0;-2.928,3.884,0;-3.963,2.0793,0;-3.6387,1.5252,0;-1.2426,2.9144,0;-1.565,3.4709,0;-2.918,1.1116,0;-2.2749,1.1143,0;5.0591,.787,0;3.6455,-.4677,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;-1.947,-1.1278,0;-3.352,4.1116,0;-4.2913,3.7686,0;-3.9931,4.4098,0;3.9064,1.258,0;-3.9707,2.9115,0;
Duplicates	DB08305_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08305_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08305_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08305_p7.sdf