CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01289_p7 (1502)

Formula C₂₀H₂₈N₅O₅S

MW 450.53

InChIKey ZKUDBRCEOBOWLF-PNDOWBPKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 4.14

PSA 143.22

MR 117.547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.74093

PM7_Total_Energy_ev -5410.68034

PM7_Electronic_Energy_ev -51332.01739

PM7_Dipole_Debye 12.37647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.377

PM7_LUMO_Energy_ev -4.27

PM7_COSMO_Area_square_ang 397.2

PM7_COSMO_Volue_cubic_ang 527.7

PM7_Electron_Affinity_ev 4.27

PM7_Ionization_Energy_ev 12.377

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -8.3235

PM7_Electronigativity_ev 8.3235

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 8.545781700999136

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

SMILES c1cc(ccc1CCNC(=O)c2cc(on2)C)S(=O)(=O)NC(=O)N[NH+]3CCCCCC3

Canonical_SMILES Cc1onc(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)N[NH+]1CCCCCC1

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)/p+1/fC20H28N5O5S/h21-22,24-25H/q+1

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)/p+1

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:59nCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.3374,8.2185,0;-.2697,8.8721,0;.9588,7.2874,0;-.6484,7.941,0;1.0846,14.3508,0;.7213,9.0062,0;-.0361,7.1439,0;1.6144,13.5009,0;1.7302,15.1144,0;1.2376,12.5745,0;-.1757,4.5018,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;1.4889,16.0848,0;1.098,9.9325,0;1.4748,10.8588,0;2.587,13.7398,0;.5218,2.194,0;1.8515,11.7851,0;-.5524,3.5755,0;-.7896,5.2912,0;.247,12.4376,0;.8149,4.6387,0;.5135,5.8408,0;-1.3392,6.5943,0;2.6586,14.7418,0;-.4128,6.2176,0;1.8326,8.2877,0;-.5761,9.2673,0;1.2668,6.8935,0;-1.1439,7.874,0;.5859,14.3868,0;.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;1.0037,15.9642,0;1.9741,16.2055,0;1.3683,16.57,0;.6349,10.1208,0;1.5612,9.7441,0;1.0116,11.0472,0;1.9379,10.6704,0;2.3468,11.8536,0;-1.0477,3.507,0;-1.2849,5.2228,0;.8379,2.5814,0;

Duplicates DB01289_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01289_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01289_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01289_p7.sdf

Formula	C₂₀H₂₈N₅O₅S
MW	450.53
InChIKey	ZKUDBRCEOBOWLF-PNDOWBPKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	4.14
PSA	143.22
MR	117.547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.74093
PM7_Total_Energy_ev	-5410.68034
PM7_Electronic_Energy_ev	-51332.01739
PM7_Dipole_Debye	12.37647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.377
PM7_LUMO_Energy_ev	-4.27
PM7_COSMO_Area_square_ang	397.2
PM7_COSMO_Volue_cubic_ang	527.7
PM7_Electron_Affinity_ev	4.27
PM7_Ionization_Energy_ev	12.377
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-8.3235
PM7_Electronigativity_ev	8.3235
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	8.545781700999136
OPENEYE_Name	~{N}-[2-[4-(azepan-1-ium-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-isoxazole-3-carboxamide
SMILES	c1cc(ccc1CCNC(=O)c2cc(on2)C)S(=O)(=O)NC(=O)N[NH+]3CCCCCC3
Canonical_SMILES	Cc1onc(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)N[NH+]1CCCCCC1
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)/p+1/fC20H28N5O5S/h21-22,24-25H/q+1
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)/p+1
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:59nCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.3374,8.2185,0;-.2697,8.8721,0;.9588,7.2874,0;-.6484,7.941,0;1.0846,14.3508,0;.7213,9.0062,0;-.0361,7.1439,0;1.6144,13.5009,0;1.7302,15.1144,0;1.2376,12.5745,0;-.1757,4.5018,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;1.4889,16.0848,0;1.098,9.9325,0;1.4748,10.8588,0;2.587,13.7398,0;.5218,2.194,0;1.8515,11.7851,0;-.5524,3.5755,0;-.7896,5.2912,0;.247,12.4376,0;.8149,4.6387,0;.5135,5.8408,0;-1.3392,6.5943,0;2.6586,14.7418,0;-.4128,6.2176,0;1.8326,8.2877,0;-.5761,9.2673,0;1.2668,6.8935,0;-1.1439,7.874,0;.5859,14.3868,0;.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;1.0037,15.9642,0;1.9741,16.2055,0;1.3683,16.57,0;.6349,10.1208,0;1.5612,9.7441,0;1.0116,11.0472,0;1.9379,10.6704,0;2.3468,11.8536,0;-1.0477,3.507,0;-1.2849,5.2228,0;.8379,2.5814,0;
Duplicates	DB01289_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01289_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01289_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01289_p7.sdf