CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06367 (5809)

Formula C₂₇H₃₂N₄O₆S

MW 540.63

InChIKey BWYBBMQLUKXECQ-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.11

logP 4.6999

PSA 147.06

MR 145.203

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.77499

PM7_Total_Energy_ev -6441.10249

PM7_Electronic_Energy_ev -63019.3416

PM7_Dipole_Debye 4.16045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 519.95

PM7_COSMO_Volue_cubic_ang 635.99

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -5.168

PM7_Electronigativity_ev 5.168

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 3.1939995216455395

OPENEYE_Name ~{N}-[(1~{S})-3-methyl-1-[[(1~{S},4~{S},7~{R})-7-methyl-3-oxo-1-(2-pyridylsulfonyl)azepan-4-yl]carbamoyl]butyl]benzofuran-2-carboxamide

SMILES c1ccc2c(c1)cc(o2)C(=O)NC(C(=O)NC3C(=O)CN(C(CC3)C)S(=O)(=O)c4ccccn4)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]1CC[C@H](N(CC1=O)S(=O)(=O)c1ccccn1)C)NC(=O)c1cc2c(o1)cccc2)C

InChI 1/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/f/h29-30H

InChI_3D 1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1

AuxInfo 1/1/N:23,24,22,1,2,3,4,5,6,7,19,18,9,25,8,17,27,21,10,20,26,14,11,12,13,16,15,28,31,30,29,32,34,33,35,36,37,38/E:(1,2)(35,36)/F:m/E:m/CRV:38.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d5s8;d6s10;d8;d7;;s12;;s14;;s18;s14s18;s19;s21;;;;s16s25;s23s24s25;d9s13;s17s21;s15s26;s16s20;d14;d15;d16;;;s11s12;s13s29d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s30;s31;/rC:1.4244,-8.7102,0;.442,-8.926,0;-1.3062,6.4612,0;-.4372,6.9561,0;1.7243,-7.7556,0;-.2404,-8.1873,0;-1.3179,5.4612,0;1.1515,-6.0121,0;.4288,6.4459,0;1.053,-7.0144,0;.0694,-7.2305,0;.2286,-5.6087,0;-.4518,4.951,0;-1.6255,.8001,0;.0139,-4.6321,0;-1.3686,-2.3763,0;-1.3907,1.7794,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;2.1688,1.7423,0;-2.8926,-4.759,0;-3.322,-2.8056,0;-2.1306,-3.5676,0;-1.1539,-3.3529,0;-3.1073,-3.7823,0;.426,5.4408,0;-.484,2.2012,0;-.9393,-4.3296,0;-.6301,-1.702,0;-2.6027,.5877,0;.7524,-3.9578,0;-2.3218,-2.0738,0;.5364,3.9394,0;-1.4634,3.9628,0;-.44,-6.3618,0;-.4635,3.9511,0;1.762,-9.079,0;.2922,-9.4031,0;-1.737,6.715,0;-.4336,7.4561,0;2.2127,-7.6485,0;-.7288,-8.2946,0;-1.7534,5.2157,0;1.5828,-5.7591,0;.8633,6.6934,0;-1.8907,1.7853,0;-1.4958,2.2682,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-1.4582,-.2057,0;.5343,2.2417,0;2.1724,2.2423,0;2.1651,1.2423,0;2.6687,1.7386,0;-2.4043,-4.6516,0;-3.381,-4.8663,0;-2.7853,-5.2473,0;-3.8103,-2.9129,0;-2.8336,-2.6983,0;-3.4293,-2.3173,0;-2.0233,-4.056,0;-2.238,-3.0793,0;-.6656,-3.2456,0;-3.5957,-3.8896,0;-1.3085,-4.6668,0;-.1535,-1.8532,0;

Duplicates DB06367

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06367.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06367.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06367.sdf

Formula	C₂₇H₃₂N₄O₆S
MW	540.63
InChIKey	BWYBBMQLUKXECQ-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.11
logP	4.6999
PSA	147.06
MR	145.203
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.77499
PM7_Total_Energy_ev	-6441.10249
PM7_Electronic_Energy_ev	-63019.3416
PM7_Dipole_Debye	4.16045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	519.95
PM7_COSMO_Volue_cubic_ang	635.99
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-5.168
PM7_Electronigativity_ev	5.168
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	3.1939995216455395
OPENEYE_Name	~{N}-[(1~{S})-3-methyl-1-[[(1~{S},4~{S},7~{R})-7-methyl-3-oxo-1-(2-pyridylsulfonyl)azepan-4-yl]carbamoyl]butyl]benzofuran-2-carboxamide
SMILES	c1ccc2c(c1)cc(o2)C(=O)NC(C(=O)NC3C(=O)CN(C(CC3)C)S(=O)(=O)c4ccccn4)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CC[C@H](N(CC1=O)S(=O)(=O)c1ccccn1)C)NC(=O)c1cc2c(o1)cccc2)C
InChI	1/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/f/h29-30H
InChI_3D	1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
AuxInfo	1/1/N:23,24,22,1,2,3,4,5,6,7,19,18,9,25,8,17,27,21,10,20,26,14,11,12,13,16,15,28,31,30,29,32,34,33,35,36,37,38/E:(1,2)(35,36)/F:m/E:m/CRV:38.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d5s8;d6s10;d8;d7;;s12;;s14;;s18;s14s18;s19;s21;;;;s16s25;s23s24s25;d9s13;s17s21;s15s26;s16s20;d14;d15;d16;;;s11s12;s13s29d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s30;s31;/rC:1.4244,-8.7102,0;.442,-8.926,0;-1.3062,6.4612,0;-.4372,6.9561,0;1.7243,-7.7556,0;-.2404,-8.1873,0;-1.3179,5.4612,0;1.1515,-6.0121,0;.4288,6.4459,0;1.053,-7.0144,0;.0694,-7.2305,0;.2286,-5.6087,0;-.4518,4.951,0;-1.6255,.8001,0;.0139,-4.6321,0;-1.3686,-2.3763,0;-1.3907,1.7794,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;2.1688,1.7423,0;-2.8926,-4.759,0;-3.322,-2.8056,0;-2.1306,-3.5676,0;-1.1539,-3.3529,0;-3.1073,-3.7823,0;.426,5.4408,0;-.484,2.2012,0;-.9393,-4.3296,0;-.6301,-1.702,0;-2.6027,.5877,0;.7524,-3.9578,0;-2.3218,-2.0738,0;.5364,3.9394,0;-1.4634,3.9628,0;-.44,-6.3618,0;-.4635,3.9511,0;1.762,-9.079,0;.2922,-9.4031,0;-1.737,6.715,0;-.4336,7.4561,0;2.2127,-7.6485,0;-.7288,-8.2946,0;-1.7534,5.2157,0;1.5828,-5.7591,0;.8633,6.6934,0;-1.8907,1.7853,0;-1.4958,2.2682,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-1.4582,-.2057,0;.5343,2.2417,0;2.1724,2.2423,0;2.1651,1.2423,0;2.6687,1.7386,0;-2.4043,-4.6516,0;-3.381,-4.8663,0;-2.7853,-5.2473,0;-3.8103,-2.9129,0;-2.8336,-2.6983,0;-3.4293,-2.3173,0;-2.0233,-4.056,0;-2.238,-3.0793,0;-.6656,-3.2456,0;-3.5957,-3.8896,0;-1.3085,-4.6668,0;-.1535,-1.8532,0;
Duplicates	DB06367
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06367.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06367.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06367.sdf