CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12225_p7 (9973)

Formula C₃₆H₄₆N₅O₅S

MW 660.85

InChIKey ZTTKEBYSXUCBSE-IHDDQAAYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 93

Number_Heavy_Atoms 47

Number_Rings 8

Number_Bonds 100

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.19

logP 6.2548

PSA 113.77

MR 190.783

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.22925

PM7_Total_Energy_ev -7619.94832

PM7_Electronic_Energy_ev -92090.41747

PM7_Dipole_Debye 12.91834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.26

PM7_LUMO_Energy_ev -3.384

PM7_COSMO_Area_square_ang 579.3

PM7_COSMO_Volue_cubic_ang 798.25

PM7_Electron_Affinity_ev 3.384

PM7_Ionization_Energy_ev 10.26

PM7_Energy_Gap_ev 6.876

PM7_Global_Hardness_ev 3.438

PM7_Global_Softness_ev 0.29086678301337987

PM7_Chemical_Potential_ev -6.822

PM7_Electronigativity_ev 6.822

PM7_Back_Donation_Energy_ev -0.8595

PM7_Electrophilicity_ev 6.7684240837696334

OPENEYE_Name (8~{S},10~{R})-19-cyclohexyl-~{N}-(dimethylsulfamoyl)-5-methoxy-10-[(1~{S},5~{R})-3-methyl-8-aza-3-azoniabicyclo[3.2.1]octane-8-carbonyl]-12-azapentacyclo[10.7.0.0^{2,7}.0^{8,10}.0^{13,18}]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

SMILES c1cc(cc2c1c(c-3n2CC4(CC4c5c3ccc(c5)OC)C(=O)N6C7CCC6C[NH+](C7)C)C8CCCCC8)C(=O)NS(=O)(=O)N(C)C

Canonical_SMILES COc1ccc2c(c1)[C@@H]1C[C@@]1(Cn1c2c(C2CCCCC2)c2c1cc(cc2)C(=O)NS(=O)(=O)N(C)C)C(=O)N1[C@@H]2CC[C@H]1C[N@@H+](C2)C

InChI 1/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/p+1/fC36H46N5O5S/h37,39H/q+1

InChI_3D 1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/p+1/t24-,25+,30-,36-/m0/s1

AuxInfo 1/1/N:34,35,33,36,17,18,19,20,21,3,22,23,4,1,2,5,6,24,26,27,25,29,9,30,31,13,8,7,10,28,12,11,14,15,16,32,40,41,39,37,38,42,43,44,45,46,47/E:(1,2)(6,7)(8,9)(11,12)(19,20)(24,25)(44,45)/F:m/E:m/CRV:47.6/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d5;s6d8;s7;s5d7;s4d6;s8d11;s9;;;s17;s17;s18;s19;;s22;;;;;s10s24;s11s20s21;s22s26;s23s27;s16s24s25s28;;;;;s12s14s25;s16s30s31;s26s27s33;s15;s34s35;d15;d16;;;s13s36;s40s41d44d45;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s40;s39;/rC:5.9785,-.9676,0;3.8651,-4.0375,0;6.0554,.0295,0;3.4701,-4.9562,0;4.3285,.1626,0;1.8789,-4.272,0;5.0766,-1.3995,0;3.267,-3.2361,0;5.2304,.5946,0;2.2739,-3.3533,0;4.7941,-2.3588,0;4.2516,-.8344,0;2.477,-5.0734,0;3.7945,-2.3865,0;5.3073,1.5916,0;.8438,-.1128,0;7.8259,-4.1736,0;7.5246,-3.2201,0;7.1551,-4.9153,0;6.5425,-3.006,0;6.173,-4.7012,0;-2.4554,-.4956,0;-2.4504,.51,0;.7553,-2.0604,0;2.5136,-1.1192,0;-.5,-.866,0;-.5,.8716,0;1.563,-2.65,0;5.8617,-3.7455,0;-1.5056,-.866,0;-1.5056,.8716,0;1.6697,-1.6557,0;1.3427,1.1224,0;7.2649,4.4496,0;5.538,4.5827,0;.7926,-6.7983,0;3.4592,-1.4444,0;-.9053,-.0567,0;;6.2092,2.0235,0;6.363,4.0176,0;4.4823,2.1567,0;1.3713,.7367,0;7.2831,2.9437,0;5.2891,3.0975,0;1.7857,-6.6811,0;6.2861,3.0206,0;6.3911,-1.2501,0;4.3616,-3.9789,0;6.5064,.2454,0;3.7691,-5.3569,0;3.916,.4452,0;1.3823,-4.3306,0;8.1321,-4.5689,0;8.2688,-3.9416,0;8.0202,-3.154,0;7.5451,-2.7205,0;6.9658,-5.3781,0;7.5782,-5.1816,0;6.7331,-2.5438,0;6.1209,-2.7372,0;5.6777,-4.7702,0;6.1539,-5.2008,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;.3949,-2.407,0;.4766,-1.6453,0;2.1582,-.7675,0;2.7774,-.6944,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;1.2389,-3.0307,0;5.4194,-3.9788,0;-1.598,-1.3574,0;-1.5965,1.3633,0;1.6633,.7388,0;1.022,1.506,0;1.7263,1.4431,0;7.4809,3.9986,0;7.0489,4.9005,0;7.7159,4.6655,0;5.8205,4.9952,0;5.2554,4.1702,0;5.1255,4.8653,0;.734,-6.3018,0;.8512,-7.2949,0;.296,-6.857,0;6.6217,1.741,0;.3827,-.3218,0;

Duplicates DB12225_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12225_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12225_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12225_p7.sdf

Formula	C₃₆H₄₆N₅O₅S
MW	660.85
InChIKey	ZTTKEBYSXUCBSE-IHDDQAAYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	93
Number_Heavy_Atoms	47
Number_Rings	8
Number_Bonds	100
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.19
logP	6.2548
PSA	113.77
MR	190.783
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.22925
PM7_Total_Energy_ev	-7619.94832
PM7_Electronic_Energy_ev	-92090.41747
PM7_Dipole_Debye	12.91834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.26
PM7_LUMO_Energy_ev	-3.384
PM7_COSMO_Area_square_ang	579.3
PM7_COSMO_Volue_cubic_ang	798.25
PM7_Electron_Affinity_ev	3.384
PM7_Ionization_Energy_ev	10.26
PM7_Energy_Gap_ev	6.876
PM7_Global_Hardness_ev	3.438
PM7_Global_Softness_ev	0.29086678301337987
PM7_Chemical_Potential_ev	-6.822
PM7_Electronigativity_ev	6.822
PM7_Back_Donation_Energy_ev	-0.8595
PM7_Electrophilicity_ev	6.7684240837696334
OPENEYE_Name	(8~{S},10~{R})-19-cyclohexyl-~{N}-(dimethylsulfamoyl)-5-methoxy-10-[(1~{S},5~{R})-3-methyl-8-aza-3-azoniabicyclo[3.2.1]octane-8-carbonyl]-12-azapentacyclo[10.7.0.0^{2,7}.0^{8,10}.0^{13,18}]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
SMILES	c1cc(cc2c1c(c-3n2CC4(CC4c5c3ccc(c5)OC)C(=O)N6C7CCC6C[NH+](C7)C)C8CCCCC8)C(=O)NS(=O)(=O)N(C)C
Canonical_SMILES	COc1ccc2c(c1)[C@@H]1C[C@@]1(Cn1c2c(C2CCCCC2)c2c1cc(cc2)C(=O)NS(=O)(=O)N(C)C)C(=O)N1[C@@H]2CC[C@H]1C[N@@H+](C2)C
InChI	1/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/p+1/fC36H46N5O5S/h37,39H/q+1
InChI_3D	1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/p+1/t24-,25+,30-,36-/m0/s1
AuxInfo	1/1/N:34,35,33,36,17,18,19,20,21,3,22,23,4,1,2,5,6,24,26,27,25,29,9,30,31,13,8,7,10,28,12,11,14,15,16,32,40,41,39,37,38,42,43,44,45,46,47/E:(1,2)(6,7)(8,9)(11,12)(19,20)(24,25)(44,45)/F:m/E:m/CRV:47.6/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d5;s6d8;s7;s5d7;s4d6;s8d11;s9;;;s17;s17;s18;s19;;s22;;;;;s10s24;s11s20s21;s22s26;s23s27;s16s24s25s28;;;;;s12s14s25;s16s30s31;s26s27s33;s15;s34s35;d15;d16;;;s13s36;s40s41d44d45;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s40;s39;/rC:5.9785,-.9676,0;3.8651,-4.0375,0;6.0554,.0295,0;3.4701,-4.9562,0;4.3285,.1626,0;1.8789,-4.272,0;5.0766,-1.3995,0;3.267,-3.2361,0;5.2304,.5946,0;2.2739,-3.3533,0;4.7941,-2.3588,0;4.2516,-.8344,0;2.477,-5.0734,0;3.7945,-2.3865,0;5.3073,1.5916,0;.8438,-.1128,0;7.8259,-4.1736,0;7.5246,-3.2201,0;7.1551,-4.9153,0;6.5425,-3.006,0;6.173,-4.7012,0;-2.4554,-.4956,0;-2.4504,.51,0;.7553,-2.0604,0;2.5136,-1.1192,0;-.5,-.866,0;-.5,.8716,0;1.563,-2.65,0;5.8617,-3.7455,0;-1.5056,-.866,0;-1.5056,.8716,0;1.6697,-1.6557,0;1.3427,1.1224,0;7.2649,4.4496,0;5.538,4.5827,0;.7926,-6.7983,0;3.4592,-1.4444,0;-.9053,-.0567,0;;6.2092,2.0235,0;6.363,4.0176,0;4.4823,2.1567,0;1.3713,.7367,0;7.2831,2.9437,0;5.2891,3.0975,0;1.7857,-6.6811,0;6.2861,3.0206,0;6.3911,-1.2501,0;4.3616,-3.9789,0;6.5064,.2454,0;3.7691,-5.3569,0;3.916,.4452,0;1.3823,-4.3306,0;8.1321,-4.5689,0;8.2688,-3.9416,0;8.0202,-3.154,0;7.5451,-2.7205,0;6.9658,-5.3781,0;7.5782,-5.1816,0;6.7331,-2.5438,0;6.1209,-2.7372,0;5.6777,-4.7702,0;6.1539,-5.2008,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;.3949,-2.407,0;.4766,-1.6453,0;2.1582,-.7675,0;2.7774,-.6944,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;1.2389,-3.0307,0;5.4194,-3.9788,0;-1.598,-1.3574,0;-1.5965,1.3633,0;1.6633,.7388,0;1.022,1.506,0;1.7263,1.4431,0;7.4809,3.9986,0;7.0489,4.9005,0;7.7159,4.6655,0;5.8205,4.9952,0;5.2554,4.1702,0;5.1255,4.8653,0;.734,-6.3018,0;.8512,-7.2949,0;.296,-6.857,0;6.6217,1.741,0;.3827,-.3218,0;
Duplicates	DB12225_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12225_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12225_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12225_p7.sdf