CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07687_p0 (7165)

Formula C₁₇H₂₂N₈O₂S

MW 402.47

InChIKey LVRKQJAEQWVSCM-WAVQYLLINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 3.8245

PSA 161.7

MR 105.254

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.55494

PM7_Total_Energy_ev -4640.42088

PM7_Electronic_Energy_ev -36899.94089

PM7_Dipole_Debye 4.62855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 405.08

PM7_COSMO_Volue_cubic_ang 451.23

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -5.183

PM7_Electronigativity_ev 5.183

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 3.332939081885856

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

SMILES c1cc(ccc1Nc2cc(nc3n2ncn3)NC4CCC(CC4)N)S(=O)(=O)N

Canonical_SMILES N[C@@H]1CC[C@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)N)n2c(n1)ncn2

InChI 1/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/f/h22H,19H2

InChI_3D 1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/t11-,12-

AuxInfo 1/1/N:12,13,14,15,1,2,3,4,9,5,16,17,6,7,11,10,8,22,23,18,19,25,24,20,21,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(26,27)/F:m/E:m/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;;d9;s9;;;s12;s13;s12s13;s14s15;s5d8;d5;s8d11;s8s10s19;s16;;s6s10;s11s17;;;s7s23d26d27;s1;s2;s3;s4;s5;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22;s22;s23;s23;s24;s25;/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;-3.7176,-1.7557,0;-4.0246,-.0481,0;-2.7283,-1.5778,0;-3.0353,.1298,0;-4.3608,-.9899,0;-2.3821,-.6341,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-5.8801,-.1215,0;-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;-4.1503,-2.0063,0;-3.5455,-2.2251,0;-4.0268,.4519,0;-4.5175,.0362,0;-2.7276,-2.0778,0;-2.2359,-1.6649,0;-2.6041,.383,0;-3.2088,.5988,0;-4.6812,-1.3737,0;-2.0627,-.2494,0;-5.8823,.3785,0;-6.312,-.3734,0;-3.9041,4.5131,0;-3.4711,5.2631,0;1.301,2.5079,0;-.8646,-2.007,0;

Duplicates DB07687_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07687_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07687_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07687_p0.sdf

Formula	C₁₇H₂₂N₈O₂S
MW	402.47
InChIKey	LVRKQJAEQWVSCM-WAVQYLLINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	3.8245
PSA	161.7
MR	105.254
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.55494
PM7_Total_Energy_ev	-4640.42088
PM7_Electronic_Energy_ev	-36899.94089
PM7_Dipole_Debye	4.62855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	405.08
PM7_COSMO_Volue_cubic_ang	451.23
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-5.183
PM7_Electronigativity_ev	5.183
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	3.332939081885856
OPENEYE_Name	4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide
SMILES	c1cc(ccc1Nc2cc(nc3n2ncn3)NC4CCC(CC4)N)S(=O)(=O)N
Canonical_SMILES	N[C@@H]1CC[C@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)N)n2c(n1)ncn2
InChI	1/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/f/h22H,19H2
InChI_3D	1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/t11-,12-
AuxInfo	1/1/N:12,13,14,15,1,2,3,4,9,5,16,17,6,7,11,10,8,22,23,18,19,25,24,20,21,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(26,27)/F:m/E:m/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;;d9;s9;;;s12;s13;s12s13;s14s15;s5d8;d5;s8d11;s8s10s19;s16;;s6s10;s11s17;;;s7s23d26d27;s1;s2;s3;s4;s5;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22;s22;s23;s23;s24;s25;/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;-3.7176,-1.7557,0;-4.0246,-.0481,0;-2.7283,-1.5778,0;-3.0353,.1298,0;-4.3608,-.9899,0;-2.3821,-.6341,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-5.8801,-.1215,0;-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;-4.1503,-2.0063,0;-3.5455,-2.2251,0;-4.0268,.4519,0;-4.5175,.0362,0;-2.7276,-2.0778,0;-2.2359,-1.6649,0;-2.6041,.383,0;-3.2088,.5988,0;-4.6812,-1.3737,0;-2.0627,-.2494,0;-5.8823,.3785,0;-6.312,-.3734,0;-3.9041,4.5131,0;-3.4711,5.2631,0;1.301,2.5079,0;-.8646,-2.007,0;
Duplicates	DB07687_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07687_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07687_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07687_p0.sdf