CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07686 (7164)

Formula C₁₇H₂₁N₇O₂S

MW 387.46

InChIKey VPOGRVWIIVMWRI-RCPSYSLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 4.187

PSA 135.68

MR 102.547

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.90542

PM7_Total_Energy_ev -4440.82539

PM7_Electronic_Energy_ev -34802.18017

PM7_Dipole_Debye 5.47751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 390.96

PM7_COSMO_Volue_cubic_ang 434

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 3.27186071695295

OPENEYE_Name 4-[[5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide

SMILES c1cc(ccc1Nc2cc(nc3n2ncn3)NC4CCCCC4)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc(cc1)Nc1cc(NC2CCCCC2)nc2n1ncn2

InChI 1/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)/f/h21H,18H2

InChI_3D 1S/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)

AuxInfo 1/1/N:12,13,14,15,16,1,2,3,4,9,5,17,6,7,11,10,8,22,18,19,24,23,20,21,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(25,26)/F:m/E:m/CRV:27.6/rA:48nCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;;d9;s9;;s12;s12;s13;s14;s15s16;s5d8;d5;s8d11;s8s10s19;;s6s10;s11s17;;;s7s22d25d26;s1;s2;s3;s4;s5;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s22;s23;s24;/rC:.0049,3.7579,0;-.8626,2.2554,0;-.8657,4.2605,0;-1.7332,2.758,0;3.2858,-.5036,0;.002,2.7579,0;-1.7391,3.7631,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-2.156,-4.7963,0;-2.5002,-3.8574,0;-1.1718,-4.9734,0;-1.8537,-3.0878,0;-.5252,-4.2037,0;-.8629,-3.257,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-3.4711,4.7631,0;.868,2.2579,0;-.8653,-1.507,0;-3.1051,3.3971,0;-2.1051,5.1291,0;-2.6051,4.2631,0;.4383,4.0073,0;-.8619,1.7554,0;-.8642,4.7605,0;-2.1654,2.5067,0;3.7858,-.5036,0;-.4337,.2487,0;-2.1568,-5.2963,0;-2.6484,-4.8834,0;-2.9329,-4.108,0;-2.8218,-3.4745,0;-.7391,-5.2241,0;-1.344,-5.4428,0;-2.287,-2.8384,0;-1.6842,-2.6173,0;-.0911,-3.9557,0;-.2048,-4.5876,0;-.3702,-3.1714,0;-3.9041,4.5131,0;-3.4711,5.2631,0;1.301,2.5079,0;-1.2987,-1.2576,0;

Duplicates DB07686

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07686.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07686.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07686.sdf

Formula	C₁₇H₂₁N₇O₂S
MW	387.46
InChIKey	VPOGRVWIIVMWRI-RCPSYSLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	4.187
PSA	135.68
MR	102.547
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.90542
PM7_Total_Energy_ev	-4440.82539
PM7_Electronic_Energy_ev	-34802.18017
PM7_Dipole_Debye	5.47751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	390.96
PM7_COSMO_Volue_cubic_ang	434
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	3.27186071695295
OPENEYE_Name	4-[[5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide
SMILES	c1cc(ccc1Nc2cc(nc3n2ncn3)NC4CCCCC4)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc(cc1)Nc1cc(NC2CCCCC2)nc2n1ncn2
InChI	1/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)/f/h21H,18H2
InChI_3D	1S/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)
AuxInfo	1/1/N:12,13,14,15,16,1,2,3,4,9,5,17,6,7,11,10,8,22,18,19,24,23,20,21,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(25,26)/F:m/E:m/CRV:27.6/rA:48nCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;;d9;s9;;s12;s12;s13;s14;s15s16;s5d8;d5;s8d11;s8s10s19;;s6s10;s11s17;;;s7s22d25d26;s1;s2;s3;s4;s5;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s22;s23;s24;/rC:.0049,3.7579,0;-.8626,2.2554,0;-.8657,4.2605,0;-1.7332,2.758,0;3.2858,-.5036,0;.002,2.7579,0;-1.7391,3.7631,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-2.156,-4.7963,0;-2.5002,-3.8574,0;-1.1718,-4.9734,0;-1.8537,-3.0878,0;-.5252,-4.2037,0;-.8629,-3.257,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-3.4711,4.7631,0;.868,2.2579,0;-.8653,-1.507,0;-3.1051,3.3971,0;-2.1051,5.1291,0;-2.6051,4.2631,0;.4383,4.0073,0;-.8619,1.7554,0;-.8642,4.7605,0;-2.1654,2.5067,0;3.7858,-.5036,0;-.4337,.2487,0;-2.1568,-5.2963,0;-2.6484,-4.8834,0;-2.9329,-4.108,0;-2.8218,-3.4745,0;-.7391,-5.2241,0;-1.344,-5.4428,0;-2.287,-2.8384,0;-1.6842,-2.6173,0;-.0911,-3.9557,0;-.2048,-4.5876,0;-.3702,-3.1714,0;-3.9041,4.5131,0;-3.4711,5.2631,0;1.301,2.5079,0;-1.2987,-1.2576,0;
Duplicates	DB07686
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07686.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07686.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07686.sdf