CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01289_p0 (1501)

Formula C₂₀H₂₇N₅O₅S

MW 449.52

InChIKey ZKUDBRCEOBOWLF-HBAFCJMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.9258

PSA 142.02

MR 116.585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.24593

PM7_Total_Energy_ev -5403.27992

PM7_Electronic_Energy_ev -49419.632

PM7_Dipole_Debye 6.00179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 401.15

PM7_COSMO_Volue_cubic_ang 543.01

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.764

PM7_Global_Hardness_ev 4.382

PM7_Global_Softness_ev 0.22820629849383842

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -1.0955

PM7_Electrophilicity_ev 2.6092565038795072

OPENEYE_Name ~{N}-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-isoxazole-3-carboxamide

SMILES c1cc(ccc1CCNC(=O)c2cc(on2)C)S(=O)(=O)NC(=O)NN3CCCCCC3

Canonical_SMILES Cc1onc(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NN1CCCCCC1

InChI 1/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)/f/h21-22,24H

InChI_3D 1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)

AuxInfo 1/1/N:18,12,13,14,15,1,2,3,4,19,20,16,17,5,9,6,7,8,10,11,23,24,21,25,22,26,27,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(12,13)(28,29)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;;;s12;s12;s13;s14;s15;s9;s6;s19;d8;s16s17;s10s20;s11s22;s11;d10;d11;;;s9s21;s7s25d28d29;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:4.9046,5.6481,0;4.0548,7.1607,0;4.0282,5.1557,0;3.1784,6.6683,0;8.5276,10.6021,0;4.9134,6.6481,0;3.1607,5.6633,0;8.4124,9.6073,0;9.5083,10.7972,0;7.5406,9.1175,0;1.4053,3.6838,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;9.9242,11.7066,0;5.7852,7.1379,0;6.6571,7.6277,0;9.322,9.1881,0;.5218,2.194,0;7.5289,8.1175,0;.5335,3.1939,0;1.417,4.6837,0;6.6805,9.6276,0;2.2654,3.1736,0;2.7787,4.3017,0;1.799,6.0453,0;10.0023,9.9273,0;2.2889,5.1735,0;5.335,5.3936,0;4.0613,7.6606,0;4.0239,4.6557,0;2.7491,6.9246,0;8.16,10.9411,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;9.4695,11.9145,0;10.3789,11.4986,0;10.1322,12.1613,0;5.5403,7.5738,0;6.0301,6.702,0;6.4121,8.0636,0;6.902,7.1918,0;7.9589,7.8625,0;.1035,3.449,0;.987,4.9387,0;

Duplicates DB01289_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01289_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01289_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01289_p0.sdf

Formula	C₂₀H₂₇N₅O₅S
MW	449.52
InChIKey	ZKUDBRCEOBOWLF-HBAFCJMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.9258
PSA	142.02
MR	116.585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.24593
PM7_Total_Energy_ev	-5403.27992
PM7_Electronic_Energy_ev	-49419.632
PM7_Dipole_Debye	6.00179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	401.15
PM7_COSMO_Volue_cubic_ang	543.01
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.764
PM7_Global_Hardness_ev	4.382
PM7_Global_Softness_ev	0.22820629849383842
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-1.0955
PM7_Electrophilicity_ev	2.6092565038795072
OPENEYE_Name	~{N}-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-isoxazole-3-carboxamide
SMILES	c1cc(ccc1CCNC(=O)c2cc(on2)C)S(=O)(=O)NC(=O)NN3CCCCCC3
Canonical_SMILES	Cc1onc(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NN1CCCCCC1
InChI	1/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)/f/h21-22,24H
InChI_3D	1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)
AuxInfo	1/1/N:18,12,13,14,15,1,2,3,4,19,20,16,17,5,9,6,7,8,10,11,23,24,21,25,22,26,27,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(12,13)(28,29)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;;;s12;s12;s13;s14;s15;s9;s6;s19;d8;s16s17;s10s20;s11s22;s11;d10;d11;;;s9s21;s7s25d28d29;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:4.9046,5.6481,0;4.0548,7.1607,0;4.0282,5.1557,0;3.1784,6.6683,0;8.5276,10.6021,0;4.9134,6.6481,0;3.1607,5.6633,0;8.4124,9.6073,0;9.5083,10.7972,0;7.5406,9.1175,0;1.4053,3.6838,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;9.9242,11.7066,0;5.7852,7.1379,0;6.6571,7.6277,0;9.322,9.1881,0;.5218,2.194,0;7.5289,8.1175,0;.5335,3.1939,0;1.417,4.6837,0;6.6805,9.6276,0;2.2654,3.1736,0;2.7787,4.3017,0;1.799,6.0453,0;10.0023,9.9273,0;2.2889,5.1735,0;5.335,5.3936,0;4.0613,7.6606,0;4.0239,4.6557,0;2.7491,6.9246,0;8.16,10.9411,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;9.4695,11.9145,0;10.3789,11.4986,0;10.1322,12.1613,0;5.5403,7.5738,0;6.0301,6.702,0;6.4121,8.0636,0;6.902,7.1918,0;7.9589,7.8625,0;.1035,3.449,0;.987,4.9387,0;
Duplicates	DB01289_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01289_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01289_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01289_p0.sdf