CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07127 (6500)

Formula C₂₁H₂₁N₅O₅S

MW 455.49

InChIKey SXDBFKLPNPUPRI-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.2094

PSA 152.62

MR 115.044

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.79759

PM7_Total_Energy_ev -5443.32555

PM7_Electronic_Energy_ev -48247.44754

PM7_Dipole_Debye 4.53799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 406.37

PM7_COSMO_Volue_cubic_ang 521.43

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 8.955

PM7_Global_Hardness_ev 4.4775

PM7_Global_Softness_ev 0.22333891680625348

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.119375

PM7_Electrophilicity_ev 2.765555806811837

OPENEYE_Name [4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenyl-propyl]phenyl]sulfamic acid

SMILES c1ccc(cc1)CC(c2nc(on2)C)(c3nc(on3)C)Cc4ccc(cc4)NS(=O)(=O)O

Canonical_SMILES Cc1onc(n1)C(c1noc(n1)C)(Cc1ccccc1)Cc1ccc(cc1)NS(=O)(=O)O

InChI 1/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)/f/h27H

InChI_3D 1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,19,20,15,16,10,11,12,13,14,21,22,23,24,25,26,27,28,31,29,30,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)(22,23)(24,25)(27,28,29)(30,31)/F:17,18,1,2,3,4,5,6,7,8,9,19,20,15,16,10,11,12,13,14,21,22,23,24,25,26,31,27,28,29,30,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)(22,23)(24,25)(28,29)(30,31)/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s15;s16;s10;s11;s13s14s19s20;s13d15;s14d16;d13;d14;s12;;;s15s24;s16s25;;s26d27d28s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s26;s31;/rC:-2.6605,-3.1631,0;-1.7486,-3.5736,0;-2.7667,-2.1687,0;-.9347,-2.9837,0;-1.9528,-1.5788,0;3.1182,-.0466,0;2.1,1.3583,0;3.9321,.5433,0;2.914,1.9481,0;-1.0326,-1.9833,0;2.2063,.3639,0;3.8341,1.5436,0;;1.1736,-1.6195,0;-1.308,.9518,0;1.6709,-3.1588,0;-2.9726,1.4919,0;1.6681,-4.1588,0;-.2229,-1.3965,0;1.3965,-.2229,0;.5868,-.8097,0;-1.0015,0,0;.8618,-2.5712,0;.3118,.9518,0;2.1752,-1.6195,0;5.2512,2.5705,0;5.7564,1.2496,0;6.572,3.0757,0;-.5007,1.5426,0;2.4837,-2.5755,0;7.0773,1.7548,0;6.1642,2.1627,0;-3.0654,-3.4565,0;-1.6977,-4.071,0;-3.2236,-1.9654,0;-.4788,-3.189,0;-2.0059,-1.0817,0;3.1691,-.544,0;1.6432,1.5615,0;4.388,.338,0;2.8608,2.4453,0;-3.1269,1.0163,0;-2.8183,1.9675,0;-3.4482,1.6462,0;1.1681,-4.1573,0;2.1681,-4.1602,0;1.6667,-4.6588,0;.0705,-1.8014,0;-.5163,-.9917,0;1.1031,.1819,0;1.6899,-.6278,0;5.1995,3.0679,0;7.1289,1.2575,0;

Duplicates DB07127

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07127.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07127.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07127.sdf

Formula	C₂₁H₂₁N₅O₅S
MW	455.49
InChIKey	SXDBFKLPNPUPRI-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.2094
PSA	152.62
MR	115.044
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.79759
PM7_Total_Energy_ev	-5443.32555
PM7_Electronic_Energy_ev	-48247.44754
PM7_Dipole_Debye	4.53799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	406.37
PM7_COSMO_Volue_cubic_ang	521.43
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	8.955
PM7_Global_Hardness_ev	4.4775
PM7_Global_Softness_ev	0.22333891680625348
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.119375
PM7_Electrophilicity_ev	2.765555806811837
OPENEYE_Name	[4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenyl-propyl]phenyl]sulfamic acid
SMILES	c1ccc(cc1)CC(c2nc(on2)C)(c3nc(on3)C)Cc4ccc(cc4)NS(=O)(=O)O
Canonical_SMILES	Cc1onc(n1)C(c1noc(n1)C)(Cc1ccccc1)Cc1ccc(cc1)NS(=O)(=O)O
InChI	1/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)/f/h27H
InChI_3D	1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,19,20,15,16,10,11,12,13,14,21,22,23,24,25,26,27,28,31,29,30,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)(22,23)(24,25)(27,28,29)(30,31)/F:17,18,1,2,3,4,5,6,7,8,9,19,20,15,16,10,11,12,13,14,21,22,23,24,25,26,31,27,28,29,30,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)(22,23)(24,25)(28,29)(30,31)/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s15;s16;s10;s11;s13s14s19s20;s13d15;s14d16;d13;d14;s12;;;s15s24;s16s25;;s26d27d28s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s26;s31;/rC:-2.6605,-3.1631,0;-1.7486,-3.5736,0;-2.7667,-2.1687,0;-.9347,-2.9837,0;-1.9528,-1.5788,0;3.1182,-.0466,0;2.1,1.3583,0;3.9321,.5433,0;2.914,1.9481,0;-1.0326,-1.9833,0;2.2063,.3639,0;3.8341,1.5436,0;;1.1736,-1.6195,0;-1.308,.9518,0;1.6709,-3.1588,0;-2.9726,1.4919,0;1.6681,-4.1588,0;-.2229,-1.3965,0;1.3965,-.2229,0;.5868,-.8097,0;-1.0015,0,0;.8618,-2.5712,0;.3118,.9518,0;2.1752,-1.6195,0;5.2512,2.5705,0;5.7564,1.2496,0;6.572,3.0757,0;-.5007,1.5426,0;2.4837,-2.5755,0;7.0773,1.7548,0;6.1642,2.1627,0;-3.0654,-3.4565,0;-1.6977,-4.071,0;-3.2236,-1.9654,0;-.4788,-3.189,0;-2.0059,-1.0817,0;3.1691,-.544,0;1.6432,1.5615,0;4.388,.338,0;2.8608,2.4453,0;-3.1269,1.0163,0;-2.8183,1.9675,0;-3.4482,1.6462,0;1.1681,-4.1573,0;2.1681,-4.1602,0;1.6667,-4.6588,0;.0705,-1.8014,0;-.5163,-.9917,0;1.1031,.1819,0;1.6899,-.6278,0;5.1995,3.0679,0;7.1289,1.2575,0;
Duplicates	DB07127
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07127.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07127.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07127.sdf