CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08303_p7 (7883)

Formula C₁₈H₂₉N₄O₄S₂

MW 429.57

InChIKey CUMKMTBOHBENJI-JZGAIOJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 3.8696

PSA 116.78

MR 123.252

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.25032

PM7_Total_Energy_ev -4875.60322

PM7_Electronic_Energy_ev -42695.61922

PM7_Dipole_Debye 24.05554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.499

PM7_LUMO_Energy_ev -4.105

PM7_COSMO_Area_square_ang 407.22

PM7_COSMO_Volue_cubic_ang 485.37

PM7_Electron_Affinity_ev 4.105

PM7_Ionization_Energy_ev 11.499

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -7.802

PM7_Electronigativity_ev 7.802

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 8.232513389234514

OPENEYE_Name (3~{S})-3-cyclopentyl-6-methyl-7-(4-methylpiperazin-4-ium-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)N4CC[NH+](CC4)C)C

Canonical_SMILES C[N@@H+]1CCN(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/p+1/fC18H29N4O4S2/h21H/q+1

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/p+1/t18-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:27.6,28.6/rA:57cCCCCCCCCCCCCCCCCCCNNN+NOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-2.6072,3.5004,0;-3.4701,1.9955,0;-1.7353,3.0005,0;-2.5982,1.4955,0;5.2002,.2965,0;3.4761,-.0036,0;-1.5143,-.8772,0;-4.0792,4.6442,0;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;-.3701,2.3706,0;-1.3649,.6356,0;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;-2.2862,3.8838,0;-2.9283,3.8837,0;-3.9631,2.0789,0;-3.6388,1.5248,0;-1.2428,2.9142,0;-1.5652,3.4707,0;-2.9181,1.1112,0;-2.2749,1.1141,0;5.0625,.7771,0;3.6456,-.474,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-3.6096,4.8157,0;-4.5489,4.4727,0;-4.2507,5.1139,0;2.6012,-1.0032,0;3.911,1.2524,0;-3.9709,2.9111,0;

Duplicates DB08303_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08303_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08303_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08303_p7.sdf

Formula	C₁₈H₂₉N₄O₄S₂
MW	429.57
InChIKey	CUMKMTBOHBENJI-JZGAIOJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	3.8696
PSA	116.78
MR	123.252
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.25032
PM7_Total_Energy_ev	-4875.60322
PM7_Electronic_Energy_ev	-42695.61922
PM7_Dipole_Debye	24.05554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.499
PM7_LUMO_Energy_ev	-4.105
PM7_COSMO_Area_square_ang	407.22
PM7_COSMO_Volue_cubic_ang	485.37
PM7_Electron_Affinity_ev	4.105
PM7_Ionization_Energy_ev	11.499
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-7.802
PM7_Electronigativity_ev	7.802
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	8.232513389234514
OPENEYE_Name	(3~{S})-3-cyclopentyl-6-methyl-7-(4-methylpiperazin-4-ium-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)N4CC[NH+](CC4)C)C
Canonical_SMILES	C[N@@H+]1CCN(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/p+1/fC18H29N4O4S2/h21H/q+1
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/p+1/t18-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:27.6,28.6/rA:57cCCCCCCCCCCCCCCCCCCNNN+NOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-2.6072,3.5004,0;-3.4701,1.9955,0;-1.7353,3.0005,0;-2.5982,1.4955,0;5.2002,.2965,0;3.4761,-.0036,0;-1.5143,-.8772,0;-4.0792,4.6442,0;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;-.3701,2.3706,0;-1.3649,.6356,0;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;-2.2862,3.8838,0;-2.9283,3.8837,0;-3.9631,2.0789,0;-3.6388,1.5248,0;-1.2428,2.9142,0;-1.5652,3.4707,0;-2.9181,1.1112,0;-2.2749,1.1141,0;5.0625,.7771,0;3.6456,-.474,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-3.6096,4.8157,0;-4.5489,4.4727,0;-4.2507,5.1139,0;2.6012,-1.0032,0;3.911,1.2524,0;-3.9709,2.9111,0;
Duplicates	DB08303_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08303_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08303_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08303_p7.sdf