CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15623_p7 (12546)

Formula C₃₈H₅₄N₅O₇S₂

MW 756.99

InChIKey JQUNFHFWXCXPRK-YLKAWLNRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 106

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 112

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.57

logP 6.9185

PSA 180.38

MR 207.089

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.43215

PM7_Total_Energy_ev -8742.16021

PM7_Electronic_Energy_ev -107220.91567

PM7_Dipole_Debye 42.33789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.355

PM7_LUMO_Energy_ev -3.585

PM7_COSMO_Area_square_ang 672.77

PM7_COSMO_Volue_cubic_ang 904.04

PM7_Electron_Affinity_ev 3.585

PM7_Ionization_Energy_ev 10.355

PM7_Energy_Gap_ev 6.77

PM7_Global_Hardness_ev 3.385

PM7_Global_Softness_ev 0.29542097488921715

PM7_Chemical_Potential_ev -6.97

PM7_Electronigativity_ev 6.97

PM7_Back_Donation_Energy_ev -0.84625

PM7_Electrophilicity_ev 7.175908419497785

OPENEYE_Name [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(1~{S},2~{R})-1-benzyl-3-[[2-[(1-cyclopentylpiperidin-1-ium-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)sc(n3)NC4CC[NH+](CC4)C5CCCC5)O)NC(=O)OC6COC7C6CCO7

Canonical_SMILES CC(CN(S(=O)(=O)c1ccc2c(c1)sc(n2)N[C@@H]1CC[N@H+](CC1)C1CCCC1)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C

InChI 1/C38H53N5O7S2/c1-25(2)22-43(23-33(44)32(20-26-8-4-3-5-9-26)41-38(45)50-34-24-49-36-30(34)16-19-48-36)52(46,47)29-12-13-31-35(21-29)51-37(40-31)39-27-14-17-42(18-15-27)28-10-6-7-11-28/h3-5,8-9,12-13,21,25,27-28,30,32-34,36,44H,6-7,10-11,14-20,22-24H2,1-2H3,(H,39,40)(H,41,45)/p+1/fC38H54N5O7S2/h39,41-42H/q+1

InChI_3D 1S/C38H53N5O7S2/c1-25(2)22-43(23-33(44)32(20-26-8-4-3-5-9-26)41-38(45)50-34-24-49-36-30(34)16-19-48-36)52(46,47)29-12-13-31-35(21-29)51-37(40-31)39-27-14-17-42(18-15-27)28-10-6-7-11-28/h3-5,8-9,12-13,21,25,27-28,30,32-34,36,44H,6-7,10-11,14-20,22-24H2,1-2H3,(H,39,40)(H,41,45)/p+1/t30-,32-,33+,34-,36+/m0/s1

AuxInfo 1/1/N:31,32,1,2,3,15,16,4,5,17,18,7,6,19,20,21,22,23,24,33,8,34,35,25,36,9,28,27,12,26,10,37,38,29,11,30,13,14,41,39,42,40,43,49,44,45,46,47,48,50,51,52/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(46,47)/F:m/E:m/CRV:52.6/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;s15;s15;s16;;;;s19;s20;s21;;s21;s17s18;s19s20;s25s26;s26;;;s9;;;s31s32s34;s33;s35s37;s10d13;s22s23s27;s13s28;s14s37;s34s35;d14;;;s24s30;s25s30;s38;s14s29;s11s13;s12s43d45d46;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s41;s42;s49;s40;/rC:-5.5072,5.9896,0;-5.0123,6.8585,0;-5.0071,5.1235,0;-4.0071,6.8615,0;-4.0019,5.1265,0;.868,-.4978,0;;.868,1.5138,0;-3.4968,5.9955,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;-.2464,5.8711,0;9.5372,4.2302,0;9.2265,5.1824,0;8.7292,3.6386,0;8.222,5.1791,0;5.3305,3.0035,0;5.9256,1.3737,0;2.7479,5.8511,0;6.2747,3.3482,0;6.8698,1.7185,0;3.7537,5.8536,0;1.9302,8.3443,0;2.4349,6.8067,0;7.9196,4.2256,0;5.1607,2.018,0;1.6241,7.3922,0;3.2422,7.397,0;-2.9615,.131,0;-4.3286,.493,0;-1.7468,6.0007,0;-2.5995,1.4981,0;-1.738,3.0007,0;-3.4641,.9956,0;-1.7439,5.0007,0;-1.7409,4.0007,0;2.6938,-.3125,0;7.0492,2.7075,0;4.2858,.5024,0;-.7439,5.0036,0;-1.735,2.0007,0;-.749,6.7357,0;-1.3649,.6357,0;-.3701,2.3707,0;4.0619,6.8107,0;2.9303,8.3472,0;-2.7409,3.9977,0;.7536,5.8741,0;2.6938,1.3169,0;-.8675,1.5032,0;-6.0072,5.9881,0;-5.2642,7.2904,0;-5.2565,4.6901,0;-3.7596,7.296,0;-3.7519,4.6935,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;9.9936,4.4345,0;9.7885,3.7979,0;9.1729,5.6795,0;9.7153,5.2873,0;9.0648,3.268,0;8.3954,3.2664,0;7.7323,5.2802,0;8.272,5.6766,0;4.8305,3.002,0;5.2427,3.4957,0;6.1756,.9407,0;5.5423,1.0527,0;2.8014,5.354,0;2.2591,5.746,0;6.0234,3.7805,0;6.6561,3.6715,0;7.3698,1.717,0;6.9562,1.226,0;4.243,5.7509,0;3.7027,5.3562,0;1.4408,8.4467,0;1.981,8.8417,0;2.0312,6.5117,0;7.4618,4.4267,0;4.6905,2.188,0;1.1667,7.5942,0;3.6452,7.693,0;-2.5293,.3823,0;-3.3938,-.1203,0;-2.7103,-.3013,0;-4.5799,.9253,0;-4.0774,.0607,0;-4.7609,.2417,0;-1.7483,6.5007,0;-1.2468,6.0021,0;-2.3483,1.0659,0;-2.8508,1.9304,0;-1.238,3.0022,0;-2.2379,2.9992,0;-3.7154,1.4278,0;-2.2439,4.9992,0;-1.2409,4.0021,0;4.5358,.0694,0;-.4926,4.5713,0;-2.9896,3.564,0;7.5188,2.536,0;

Duplicates DB15623_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15623_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15623_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15623_p7.sdf

Formula	C₃₈H₅₄N₅O₇S₂
MW	756.99
InChIKey	JQUNFHFWXCXPRK-YLKAWLNRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	106
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	112
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.57
logP	6.9185
PSA	180.38
MR	207.089
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.43215
PM7_Total_Energy_ev	-8742.16021
PM7_Electronic_Energy_ev	-107220.91567
PM7_Dipole_Debye	42.33789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.355
PM7_LUMO_Energy_ev	-3.585
PM7_COSMO_Area_square_ang	672.77
PM7_COSMO_Volue_cubic_ang	904.04
PM7_Electron_Affinity_ev	3.585
PM7_Ionization_Energy_ev	10.355
PM7_Energy_Gap_ev	6.77
PM7_Global_Hardness_ev	3.385
PM7_Global_Softness_ev	0.29542097488921715
PM7_Chemical_Potential_ev	-6.97
PM7_Electronigativity_ev	6.97
PM7_Back_Donation_Energy_ev	-0.84625
PM7_Electrophilicity_ev	7.175908419497785
OPENEYE_Name	[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(1~{S},2~{R})-1-benzyl-3-[[2-[(1-cyclopentylpiperidin-1-ium-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)sc(n3)NC4CC[NH+](CC4)C5CCCC5)O)NC(=O)OC6COC7C6CCO7
Canonical_SMILES	CC(CN(S(=O)(=O)c1ccc2c(c1)sc(n2)N[C@@H]1CC[N@H+](CC1)C1CCCC1)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C
InChI	1/C38H53N5O7S2/c1-25(2)22-43(23-33(44)32(20-26-8-4-3-5-9-26)41-38(45)50-34-24-49-36-30(34)16-19-48-36)52(46,47)29-12-13-31-35(21-29)51-37(40-31)39-27-14-17-42(18-15-27)28-10-6-7-11-28/h3-5,8-9,12-13,21,25,27-28,30,32-34,36,44H,6-7,10-11,14-20,22-24H2,1-2H3,(H,39,40)(H,41,45)/p+1/fC38H54N5O7S2/h39,41-42H/q+1
InChI_3D	1S/C38H53N5O7S2/c1-25(2)22-43(23-33(44)32(20-26-8-4-3-5-9-26)41-38(45)50-34-24-49-36-30(34)16-19-48-36)52(46,47)29-12-13-31-35(21-29)51-37(40-31)39-27-14-17-42(18-15-27)28-10-6-7-11-28/h3-5,8-9,12-13,21,25,27-28,30,32-34,36,44H,6-7,10-11,14-20,22-24H2,1-2H3,(H,39,40)(H,41,45)/p+1/t30-,32-,33+,34-,36+/m0/s1
AuxInfo	1/1/N:31,32,1,2,3,15,16,4,5,17,18,7,6,19,20,21,22,23,24,33,8,34,35,25,36,9,28,27,12,26,10,37,38,29,11,30,13,14,41,39,42,40,43,49,44,45,46,47,48,50,51,52/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(46,47)/F:m/E:m/CRV:52.6/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;;s15;s15;s16;;;;s19;s20;s21;;s21;s17s18;s19s20;s25s26;s26;;;s9;;;s31s32s34;s33;s35s37;s10d13;s22s23s27;s13s28;s14s37;s34s35;d14;;;s24s30;s25s30;s38;s14s29;s11s13;s12s43d45d46;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s41;s42;s49;s40;/rC:-5.5072,5.9896,0;-5.0123,6.8585,0;-5.0071,5.1235,0;-4.0071,6.8615,0;-4.0019,5.1265,0;.868,-.4978,0;;.868,1.5138,0;-3.4968,5.9955,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;-.2464,5.8711,0;9.5372,4.2302,0;9.2265,5.1824,0;8.7292,3.6386,0;8.222,5.1791,0;5.3305,3.0035,0;5.9256,1.3737,0;2.7479,5.8511,0;6.2747,3.3482,0;6.8698,1.7185,0;3.7537,5.8536,0;1.9302,8.3443,0;2.4349,6.8067,0;7.9196,4.2256,0;5.1607,2.018,0;1.6241,7.3922,0;3.2422,7.397,0;-2.9615,.131,0;-4.3286,.493,0;-1.7468,6.0007,0;-2.5995,1.4981,0;-1.738,3.0007,0;-3.4641,.9956,0;-1.7439,5.0007,0;-1.7409,4.0007,0;2.6938,-.3125,0;7.0492,2.7075,0;4.2858,.5024,0;-.7439,5.0036,0;-1.735,2.0007,0;-.749,6.7357,0;-1.3649,.6357,0;-.3701,2.3707,0;4.0619,6.8107,0;2.9303,8.3472,0;-2.7409,3.9977,0;.7536,5.8741,0;2.6938,1.3169,0;-.8675,1.5032,0;-6.0072,5.9881,0;-5.2642,7.2904,0;-5.2565,4.6901,0;-3.7596,7.296,0;-3.7519,4.6935,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;9.9936,4.4345,0;9.7885,3.7979,0;9.1729,5.6795,0;9.7153,5.2873,0;9.0648,3.268,0;8.3954,3.2664,0;7.7323,5.2802,0;8.272,5.6766,0;4.8305,3.002,0;5.2427,3.4957,0;6.1756,.9407,0;5.5423,1.0527,0;2.8014,5.354,0;2.2591,5.746,0;6.0234,3.7805,0;6.6561,3.6715,0;7.3698,1.717,0;6.9562,1.226,0;4.243,5.7509,0;3.7027,5.3562,0;1.4408,8.4467,0;1.981,8.8417,0;2.0312,6.5117,0;7.4618,4.4267,0;4.6905,2.188,0;1.1667,7.5942,0;3.6452,7.693,0;-2.5293,.3823,0;-3.3938,-.1203,0;-2.7103,-.3013,0;-4.5799,.9253,0;-4.0774,.0607,0;-4.7609,.2417,0;-1.7483,6.5007,0;-1.2468,6.0021,0;-2.3483,1.0659,0;-2.8508,1.9304,0;-1.238,3.0022,0;-2.2379,2.9992,0;-3.7154,1.4278,0;-2.2439,4.9992,0;-1.2409,4.0021,0;4.5358,.0694,0;-.4926,4.5713,0;-2.9896,3.564,0;7.5188,2.536,0;
Duplicates	DB15623_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15623_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15623_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15623_p7.sdf