CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07817 (7308)

Formula C₁₉H₂₀N₆O₃S₂

MW 444.53

InChIKey NJPVZSIGDRLLTD-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 3.9227

PSA 144.15

MR 122.698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.55701

PM7_Total_Energy_ev -4958.57766

PM7_Electronic_Energy_ev -41098.71715

PM7_Dipole_Debye 9.68351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 422.45

PM7_COSMO_Volue_cubic_ang 487.49

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 3.318773501924134

OPENEYE_Name 1-[3-[4-(2-pyridyl)piperazin-1-yl]sulfonylphenyl]-3-thiazol-2-yl-urea

SMILES c1ccnc(c1)N2CCN(CC2)S(=O)(=O)c3cccc(c3)NC(=O)Nc4nccs4

Canonical_SMILES O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)N1CCN(CC1)c1ccccn1

InChI 1/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)/f/h22-23H

InChI_3D 1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)

AuxInfo 1/1/N:1,3,2,4,5,6,8,9,16,17,18,19,10,7,11,12,13,15,14,20,21,24,25,22,23,26,27,28,29,30/E:(9,10)(11,12)(27,28)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;;d9;s4d7;d5s7;d6;;;;;s16;s17;d8s13;s9d14;s13s16s17;s18s19;s11s15;s14s15;d15;;;s10s14;s12s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s24;s25;/rC:;6.9578,3.995,0;-.8675,.4975,0;6.9578,4.995,0;6.0858,3.495,0;.8675,.4975,0;5.2227,5.0001,0;-.8675,1.5027,0;8.9302,9.6932,0;9.4252,8.8243,0;6.0947,5.5001,0;5.2138,3.995,0;.8675,1.5027,0;7.84,8.4925,0;6.9674,6.9963,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;0,2.0104,0;7.95,9.488,0;1.735,2.0001,0;3.4788,3.0001,0;6.0991,6.5001,0;6.9718,7.9963,0;7.8312,6.4925,0;4.8438,2.63,0;3.8489,4.365,0;8.7562,8.0808,0;4.3463,3.4975,0;0,-.5,0;7.3904,3.7444,0;-1.3001,.2469,0;7.3916,5.2438,0;6.0858,2.995,0;1.3001,.2469,0;4.7912,5.2526,0;-1.3012,1.7514,0;9.1355,10.1491,0;9.9223,8.7707,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;5.6672,6.752,0;6.5398,8.2482,0;

Duplicates DB07817

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07817.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07817.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07817.sdf

Formula	C₁₉H₂₀N₆O₃S₂
MW	444.53
InChIKey	NJPVZSIGDRLLTD-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	3.9227
PSA	144.15
MR	122.698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.55701
PM7_Total_Energy_ev	-4958.57766
PM7_Electronic_Energy_ev	-41098.71715
PM7_Dipole_Debye	9.68351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	422.45
PM7_COSMO_Volue_cubic_ang	487.49
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	3.318773501924134
OPENEYE_Name	1-[3-[4-(2-pyridyl)piperazin-1-yl]sulfonylphenyl]-3-thiazol-2-yl-urea
SMILES	c1ccnc(c1)N2CCN(CC2)S(=O)(=O)c3cccc(c3)NC(=O)Nc4nccs4
Canonical_SMILES	O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)N1CCN(CC1)c1ccccn1
InChI	1/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)/f/h22-23H
InChI_3D	1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)
AuxInfo	1/1/N:1,3,2,4,5,6,8,9,16,17,18,19,10,7,11,12,13,15,14,20,21,24,25,22,23,26,27,28,29,30/E:(9,10)(11,12)(27,28)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;;d9;s4d7;d5s7;d6;;;;;s16;s17;d8s13;s9d14;s13s16s17;s18s19;s11s15;s14s15;d15;;;s10s14;s12s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s24;s25;/rC:;6.9578,3.995,0;-.8675,.4975,0;6.9578,4.995,0;6.0858,3.495,0;.8675,.4975,0;5.2227,5.0001,0;-.8675,1.5027,0;8.9302,9.6932,0;9.4252,8.8243,0;6.0947,5.5001,0;5.2138,3.995,0;.8675,1.5027,0;7.84,8.4925,0;6.9674,6.9963,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;0,2.0104,0;7.95,9.488,0;1.735,2.0001,0;3.4788,3.0001,0;6.0991,6.5001,0;6.9718,7.9963,0;7.8312,6.4925,0;4.8438,2.63,0;3.8489,4.365,0;8.7562,8.0808,0;4.3463,3.4975,0;0,-.5,0;7.3904,3.7444,0;-1.3001,.2469,0;7.3916,5.2438,0;6.0858,2.995,0;1.3001,.2469,0;4.7912,5.2526,0;-1.3012,1.7514,0;9.1355,10.1491,0;9.9223,8.7707,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;5.6672,6.752,0;6.5398,8.2482,0;
Duplicates	DB07817
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07817.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07817.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07817.sdf