CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03642 (3925)

Formula C₂₆H₃₀N₄O₆S

MW 526.61

InChIKey VBPPNJCVXGAZDD-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

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 2.58

logP 4.3114

PSA 147.06

MR 140.396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.29538

PM7_Total_Energy_ev -6291.21234

PM7_Electronic_Energy_ev -57847.38432

PM7_Dipole_Debye 4.88377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 518.31

PM7_COSMO_Volue_cubic_ang 614.01

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 3.3498862962047227

OPENEYE_Name ~{N}-[(1~{S})-3-methyl-1-[[(1~{R},4~{S})-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(CCC3)S(=O)(=O)c4ccccn4)CC(C)C

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

InChI 1/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/f/h28-29H

InChI_3D 1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,4,18,5,19,6,7,9,20,24,8,17,26,10,21,25,14,11,12,13,16,15,27,30,29,28,31,33,32,34,35,36,37/E:(1,2)(34,35)/F:m/E:m/CRV:37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d5s8;d6s10;d8;d7;;s12;;s14;;s18;s18;s14s19;;;;s16s24;s22s23s24;d9s13;s17s20;s15s25;s16s21;d14;d15;d16;;;s11s12;s13s28d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s29;s30;/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;;.4188,1.7552,0;-1.0058,.0072,0;-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;1.0884,.9891,0;.9435,.3817,0;.448,-.222,0;-.1158,-.4864,0;.5343,2.2417,0;.9188,1.7515,0;-1.4582,-.2057,0;-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 DB03642

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03642.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03642.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03642.sdf

Formula	C₂₆H₃₀N₄O₆S
MW	526.61
InChIKey	VBPPNJCVXGAZDD-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
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	2.58
logP	4.3114
PSA	147.06
MR	140.396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.29538
PM7_Total_Energy_ev	-6291.21234
PM7_Electronic_Energy_ev	-57847.38432
PM7_Dipole_Debye	4.88377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	518.31
PM7_COSMO_Volue_cubic_ang	614.01
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	3.3498862962047227
OPENEYE_Name	~{N}-[(1~{S})-3-methyl-1-[[(1~{R},4~{S})-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(CCC3)S(=O)(=O)c4ccccn4)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)NC(=O)c1cc2c(o1)cccc2)C
InChI	1/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/f/h28-29H
InChI_3D	1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,4,18,5,19,6,7,9,20,24,8,17,26,10,21,25,14,11,12,13,16,15,27,30,29,28,31,33,32,34,35,36,37/E:(1,2)(34,35)/F:m/E:m/CRV:37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d5s8;d6s10;d8;d7;;s12;;s14;;s18;s18;s14s19;;;;s16s24;s22s23s24;d9s13;s17s20;s15s25;s16s21;d14;d15;d16;;;s11s12;s13s28d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s29;s30;/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;;.4188,1.7552,0;-1.0058,.0072,0;-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;1.0884,.9891,0;.9435,.3817,0;.448,-.222,0;-.1158,-.4864,0;.5343,2.2417,0;.9188,1.7515,0;-1.4582,-.2057,0;-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	DB03642
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03642.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03642.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03642.sdf