CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08303_p0 (7882)

Formula C₁₈H₂₈N₄O₄S₂

MW 428.56

InChIKey CUMKMTBOHBENJI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 3.6554

PSA 115.58

MR 122.289

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.08944

PM7_Total_Energy_ev -4868.53827

PM7_Electronic_Energy_ev -42261.26415

PM7_Dipole_Debye 10.75084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -0.515

PM7_COSMO_Area_square_ang 404

PM7_COSMO_Volue_cubic_ang 480.77

PM7_Electron_Affinity_ev 0.515

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 8.472

PM7_Global_Hardness_ev 4.236

PM7_Global_Softness_ev 0.2360717658168083

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -1.059

PM7_Electrophilicity_ev 2.6643060670443814

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

SMILES c1c(c(cc2c1NC(NS2(=O)=O)C3CCCC3)S(=O)(=O)N4CCN(CC4)C)C

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

InChI 1/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3

InChI_3D 1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:17,18,7,8,9,10,11,12,13,14,1,2,3,15,4,6,5,16,19,20,21,22,23,24,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)(23,24)(25,26)/CRV:27.6,28.6/rA:56cCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s7;s7;s8;;;s11;s12;s9s10;s15;s3;;s4s16;s16;s11s12s18;s13s14;;;;;s5s20d23d24;s6s22d25d26;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:.868,-.4978,0;.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.237,-.9452,0;6.7711,-.0978,0;5.2657,-.7014,0;6.1269,.6729,0;-2.6158,3.5054,0;-3.4787,2.0004,0;-1.7439,3.0054,0;-2.6068,1.5005,0;5.2002,.2965,0;3.4761,-.0036,0;-1.5143,-.8772,0;-4.3464,3.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;-3.4789,3.0004,0;-1.735,2.0005,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.3649,.6356,0;-.3701,2.3706,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;6.6857,-1.1658,0;6.0649,-1.4147,0;7.1193,.2609,0;7.1641,-.4069,0;5.1949,-1.1964,0;4.7661,-.6823,0;5.8919,1.1142,0;6.5416,.9522,0;-2.939,3.8868,0;-2.2959,3.8896,0;-3.6487,1.5302,0;-3.9712,2.0866,0;-1.5752,3.4761,0;-1.2509,2.922,0;-2.2857,1.1172,0;-2.9277,1.1171,0;5.0625,.7771,0;3.6456,-.474,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-4.0977,3.9315,0;-4.5951,3.064,0;-4.7802,3.7465,0;2.6012,-1.0032,0;3.911,1.2524,0;

Duplicates DB08303_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08303_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08303_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08303_p0.sdf

Formula	C₁₈H₂₈N₄O₄S₂
MW	428.56
InChIKey	CUMKMTBOHBENJI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	3.6554
PSA	115.58
MR	122.289
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.08944
PM7_Total_Energy_ev	-4868.53827
PM7_Electronic_Energy_ev	-42261.26415
PM7_Dipole_Debye	10.75084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-0.515
PM7_COSMO_Area_square_ang	404
PM7_COSMO_Volue_cubic_ang	480.77
PM7_Electron_Affinity_ev	0.515
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	8.472
PM7_Global_Hardness_ev	4.236
PM7_Global_Softness_ev	0.2360717658168083
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-1.059
PM7_Electrophilicity_ev	2.6643060670443814
OPENEYE_Name	(3~{S})-3-cyclopentyl-6-methyl-7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2~{H}-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
SMILES	c1c(c(cc2c1NC(NS2(=O)=O)C3CCCC3)S(=O)(=O)N4CCN(CC4)C)C
Canonical_SMILES	CN1CCN(CC1)S(=O)(=O)c1cc2c(cc1C)N[C@@H](NS2(=O)=O)C1CCCC1
InChI	1/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3
InChI_3D	1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:17,18,7,8,9,10,11,12,13,14,1,2,3,15,4,6,5,16,19,20,21,22,23,24,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)(23,24)(25,26)/CRV:27.6,28.6/rA:56cCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s7;s7;s8;;;s11;s12;s9s10;s15;s3;;s4s16;s16;s11s12s18;s13s14;;;;;s5s20d23d24;s6s22d25d26;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:.868,-.4978,0;.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.237,-.9452,0;6.7711,-.0978,0;5.2657,-.7014,0;6.1269,.6729,0;-2.6158,3.5054,0;-3.4787,2.0004,0;-1.7439,3.0054,0;-2.6068,1.5005,0;5.2002,.2965,0;3.4761,-.0036,0;-1.5143,-.8772,0;-4.3464,3.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;-3.4789,3.0004,0;-1.735,2.0005,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.3649,.6356,0;-.3701,2.3706,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;6.6857,-1.1658,0;6.0649,-1.4147,0;7.1193,.2609,0;7.1641,-.4069,0;5.1949,-1.1964,0;4.7661,-.6823,0;5.8919,1.1142,0;6.5416,.9522,0;-2.939,3.8868,0;-2.2959,3.8896,0;-3.6487,1.5302,0;-3.9712,2.0866,0;-1.5752,3.4761,0;-1.2509,2.922,0;-2.2857,1.1172,0;-2.9277,1.1171,0;5.0625,.7771,0;3.6456,-.474,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-4.0977,3.9315,0;-4.5951,3.064,0;-4.7802,3.7465,0;2.6012,-1.0032,0;3.911,1.2524,0;
Duplicates	DB08303_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08303_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08303_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08303_p0.sdf