CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08657_p7 (8280)

Formula C₂₁H₁₈N₆O₄S₂

MW 482.53

InChIKey SSXCWVOQWRUMGN-ZBUAWQLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 2

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 3.72

logP 4.5426

PSA 198.56

MR 124.08

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.06074

PM7_Total_Energy_ev -5470.32779

PM7_Electronic_Energy_ev -48041.26757

PM7_Dipole_Debye 23.625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.222

PM7_LUMO_Energy_ev -1.918

PM7_COSMO_Area_square_ang 418.06

PM7_COSMO_Volue_cubic_ang 539.99

PM7_Electron_Affinity_ev 1.918

PM7_Ionization_Energy_ev 7.222

PM7_Energy_Gap_ev 5.304

PM7_Global_Hardness_ev 2.652

PM7_Global_Softness_ev 0.3770739064856712

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -0.663

PM7_Electrophilicity_ev 3.937575414781297

OPENEYE_Name 2-[4-[2-[[[5-(2-pyridylsulfanyl)thiazol-2-yl]carbamoylamino]methyl]-1~{H}-imidazol-3-ium-4-yl]phenoxy]acetate

SMILES c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3[nH+]c(c[nH]3)c4ccc(cc4)OCC(=O)[O-]

Canonical_SMILES O=C(Nc1ncc(s1)Sc1ccccn1)NCc1[nH]cc([nH]1)c1ccc(cc1)OCC(=O)O

InChI 1/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30)/f/h23-24,26-27H

InChI_3D 1S/C21H19N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11,23,26H,10,12H2,(H,28,29)(H2,24,25,27,30)

AuxInfo 1/1/N:1,2,7,3,4,5,6,8,10,20,9,21,11,12,13,16,14,18,15,19,17,22,25,27,23,24,26,28,30,29,31,33,32/E:(4,5)(6,7)(28,29)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOO-OSSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;s3d4;s5d6;d10s11;d7;d9;;;;;s16;s18;d8s14;s9d17;s13d16;s10s16;s17s19;s19s20;d18;d19;s18;s12s21;s15s17;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s25;s26;s27;s24;/rC:;-.8675,.4975,0;3.2628,11.598,0;4.1259,10.0929,0;4.1349,12.098,0;4.9979,10.5929,0;.8675,.4975,0;-.8675,1.5027,0;2.5505,3.5831,0;1.4842,10.5127,0;3.2628,10.598,0;5.0068,11.598,0;2.3953,10.1005,0;.8675,1.5027,0;1.7379,3.0001,0;1.3076,8.9005,0;1.2426,4.5421,0;5.8802,14.0955,0;1.0696,6.2655,0;.8966,7.9889,0;5.8773,13.0955,0;0,2.0104,0;2.2442,4.5365,0;2.2908,9.1057,0;.8116,9.7708,0;.6586,5.3539,0;.4856,7.0773,0;6.7477,14.5929,0;2.0646,6.3654,0;5.0157,14.598,0;5.8743,12.0955,0;.9287,3.588,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;2.8302,11.8486,0;4.1237,9.5929,0;4.1349,12.598,0;5.4295,10.3404,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0253,3.4264,0;1.3825,11.0023,0;1.3524,7.7834,0;.4408,8.1944,0;6.3773,13.094,0;5.3773,13.0969,0;.3146,9.8253,0;.1611,5.3039,0;-.0119,7.0273,0;2.6618,8.7705,0;

Duplicates DB08657_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08657_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08657_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08657_p7.sdf

Formula	C₂₁H₁₈N₆O₄S₂
MW	482.53
InChIKey	SSXCWVOQWRUMGN-ZBUAWQLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	2
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	3.72
logP	4.5426
PSA	198.56
MR	124.08
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.06074
PM7_Total_Energy_ev	-5470.32779
PM7_Electronic_Energy_ev	-48041.26757
PM7_Dipole_Debye	23.625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.222
PM7_LUMO_Energy_ev	-1.918
PM7_COSMO_Area_square_ang	418.06
PM7_COSMO_Volue_cubic_ang	539.99
PM7_Electron_Affinity_ev	1.918
PM7_Ionization_Energy_ev	7.222
PM7_Energy_Gap_ev	5.304
PM7_Global_Hardness_ev	2.652
PM7_Global_Softness_ev	0.3770739064856712
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-0.663
PM7_Electrophilicity_ev	3.937575414781297
OPENEYE_Name	2-[4-[2-[[[5-(2-pyridylsulfanyl)thiazol-2-yl]carbamoylamino]methyl]-1~{H}-imidazol-3-ium-4-yl]phenoxy]acetate
SMILES	c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3[nH+]c(c[nH]3)c4ccc(cc4)OCC(=O)[O-]
Canonical_SMILES	O=C(Nc1ncc(s1)Sc1ccccn1)NCc1[nH]cc([nH]1)c1ccc(cc1)OCC(=O)O
InChI	1/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30)/f/h23-24,26-27H
InChI_3D	1S/C21H19N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11,23,26H,10,12H2,(H,28,29)(H2,24,25,27,30)
AuxInfo	1/1/N:1,2,7,3,4,5,6,8,10,20,9,21,11,12,13,16,14,18,15,19,17,22,25,27,23,24,26,28,30,29,31,33,32/E:(4,5)(6,7)(28,29)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOO-OSSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;s3d4;s5d6;d10s11;d7;d9;;;;;s16;s18;d8s14;s9d17;s13d16;s10s16;s17s19;s19s20;d18;d19;s18;s12s21;s15s17;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s25;s26;s27;s24;/rC:;-.8675,.4975,0;3.2628,11.598,0;4.1259,10.0929,0;4.1349,12.098,0;4.9979,10.5929,0;.8675,.4975,0;-.8675,1.5027,0;2.5505,3.5831,0;1.4842,10.5127,0;3.2628,10.598,0;5.0068,11.598,0;2.3953,10.1005,0;.8675,1.5027,0;1.7379,3.0001,0;1.3076,8.9005,0;1.2426,4.5421,0;5.8802,14.0955,0;1.0696,6.2655,0;.8966,7.9889,0;5.8773,13.0955,0;0,2.0104,0;2.2442,4.5365,0;2.2908,9.1057,0;.8116,9.7708,0;.6586,5.3539,0;.4856,7.0773,0;6.7477,14.5929,0;2.0646,6.3654,0;5.0157,14.598,0;5.8743,12.0955,0;.9287,3.588,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;2.8302,11.8486,0;4.1237,9.5929,0;4.1349,12.598,0;5.4295,10.3404,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0253,3.4264,0;1.3825,11.0023,0;1.3524,7.7834,0;.4408,8.1944,0;6.3773,13.094,0;5.3773,13.0969,0;.3146,9.8253,0;.1611,5.3039,0;-.0119,7.0273,0;2.6618,8.7705,0;
Duplicates	DB08657_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08657_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08657_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08657_p7.sdf