CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12225_p0 (9972)

Formula C₃₆H₄₅N₅O₅S

MW 659.84

InChIKey ZTTKEBYSXUCBSE-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 47

Number_Rings 8

Number_Bonds 99

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.19

logP 6.0406

PSA 112.57

MR 189.82

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.73269

PM7_Total_Energy_ev -7612.36383

PM7_Electronic_Energy_ev -91065.82231

PM7_Dipole_Debye 9.21876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 583.57

PM7_COSMO_Volue_cubic_ang 795.47

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -4.448

PM7_Electronigativity_ev 4.448

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 2.6080548378592145

OPENEYE_Name (8~{S},10~{R})-19-cyclohexyl-~{N}-(dimethylsulfamoyl)-5-methoxy-10-[(1~{S},5~{R})-3-methyl-3,8-diazabicyclo[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)N6C7CCC6CN(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]1CN(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)/f/h37H

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)/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:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.2289,-.9435,0;3.1155,-4.0134,0;5.3058,.0535,0;2.7205,-4.9321,0;3.5789,.1867,0;1.1293,-4.2479,0;4.327,-1.3754,0;2.5174,-3.212,0;4.4808,.6186,0;1.5243,-3.3292,0;4.0445,-2.3347,0;3.502,-.8103,0;1.7274,-5.0494,0;3.0449,-2.3625,0;4.5577,1.6157,0;.0942,-.0888,0;7.0763,-4.1496,0;6.775,-3.196,0;6.4055,-4.8912,0;5.7929,-2.9819,0;5.4233,-4.6771,0;-2.4554,-.4956,0;-2.4504,.51,0;.0057,-2.0364,0;1.764,-1.0951,0;-.5,-.866,0;-.5,.8716,0;.8134,-2.6259,0;5.112,-3.7214,0;-1.5056,-.866,0;-1.5056,.8716,0;.9201,-1.6316,0;1,-.0014,0;6.5153,4.4736,0;4.7884,4.6068,0;.3392,-6.0853,0;2.7096,-1.4203,0;-.9053,-.0567,0;;5.4596,2.0476,0;5.6134,4.0417,0;3.7327,2.1808,0;.6217,.7608,0;6.5335,2.9678,0;4.5395,3.1215,0;1.3323,-5.968,0;5.5365,3.0446,0;5.6414,-1.2261,0;3.612,-3.9548,0;5.7568,.2695,0;3.0195,-5.3328,0;3.1664,.4693,0;.6327,-4.3065,0;7.3825,-4.5449,0;7.5192,-3.9176,0;7.2706,-3.13,0;6.7955,-2.6964,0;6.2162,-5.354,0;6.8286,-5.1575,0;5.9835,-2.5197,0;5.3713,-2.7131,0;4.9281,-4.7461,0;5.4043,-5.1768,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;-.3547,-2.3829,0;-.273,-1.6212,0;1.4086,-.7434,0;2.0278,-.6703,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;.4893,-3.0066,0;4.6698,-3.9547,0;-1.598,-1.3574,0;-1.5965,1.3633,0;1.0007,.4986,0;1.5,-.0021,0;.9993,-.5014,0;6.7313,4.0227,0;6.2993,4.9246,0;6.9662,4.6896,0;5.0709,5.0193,0;4.5058,4.1943,0;4.3759,4.8893,0;.2806,-5.5887,0;.3979,-6.5818,0;-.1573,-6.1439,0;5.8721,1.7651,0;

Duplicates DB12225_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12225_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12225_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12225_p0.sdf

Formula	C₃₆H₄₅N₅O₅S
MW	659.84
InChIKey	ZTTKEBYSXUCBSE-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	47
Number_Rings	8
Number_Bonds	99
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.19
logP	6.0406
PSA	112.57
MR	189.82
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.73269
PM7_Total_Energy_ev	-7612.36383
PM7_Electronic_Energy_ev	-91065.82231
PM7_Dipole_Debye	9.21876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	583.57
PM7_COSMO_Volue_cubic_ang	795.47
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-4.448
PM7_Electronigativity_ev	4.448
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	2.6080548378592145
OPENEYE_Name	(8~{S},10~{R})-19-cyclohexyl-~{N}-(dimethylsulfamoyl)-5-methoxy-10-[(1~{S},5~{R})-3-methyl-3,8-diazabicyclo[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)N6C7CCC6CN(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]1CN(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)/f/h37H
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)/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:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.2289,-.9435,0;3.1155,-4.0134,0;5.3058,.0535,0;2.7205,-4.9321,0;3.5789,.1867,0;1.1293,-4.2479,0;4.327,-1.3754,0;2.5174,-3.212,0;4.4808,.6186,0;1.5243,-3.3292,0;4.0445,-2.3347,0;3.502,-.8103,0;1.7274,-5.0494,0;3.0449,-2.3625,0;4.5577,1.6157,0;.0942,-.0888,0;7.0763,-4.1496,0;6.775,-3.196,0;6.4055,-4.8912,0;5.7929,-2.9819,0;5.4233,-4.6771,0;-2.4554,-.4956,0;-2.4504,.51,0;.0057,-2.0364,0;1.764,-1.0951,0;-.5,-.866,0;-.5,.8716,0;.8134,-2.6259,0;5.112,-3.7214,0;-1.5056,-.866,0;-1.5056,.8716,0;.9201,-1.6316,0;1,-.0014,0;6.5153,4.4736,0;4.7884,4.6068,0;.3392,-6.0853,0;2.7096,-1.4203,0;-.9053,-.0567,0;;5.4596,2.0476,0;5.6134,4.0417,0;3.7327,2.1808,0;.6217,.7608,0;6.5335,2.9678,0;4.5395,3.1215,0;1.3323,-5.968,0;5.5365,3.0446,0;5.6414,-1.2261,0;3.612,-3.9548,0;5.7568,.2695,0;3.0195,-5.3328,0;3.1664,.4693,0;.6327,-4.3065,0;7.3825,-4.5449,0;7.5192,-3.9176,0;7.2706,-3.13,0;6.7955,-2.6964,0;6.2162,-5.354,0;6.8286,-5.1575,0;5.9835,-2.5197,0;5.3713,-2.7131,0;4.9281,-4.7461,0;5.4043,-5.1768,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;-.3547,-2.3829,0;-.273,-1.6212,0;1.4086,-.7434,0;2.0278,-.6703,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;.4893,-3.0066,0;4.6698,-3.9547,0;-1.598,-1.3574,0;-1.5965,1.3633,0;1.0007,.4986,0;1.5,-.0021,0;.9993,-.5014,0;6.7313,4.0227,0;6.2993,4.9246,0;6.9662,4.6896,0;5.0709,5.0193,0;4.5058,4.1943,0;4.3759,4.8893,0;.2806,-5.5887,0;.3979,-6.5818,0;-.1573,-6.1439,0;5.8721,1.7651,0;
Duplicates	DB12225_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12225_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12225_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12225_p0.sdf