CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08657_p0 (8279)

Formula C₂₁H₁₈N₆O₄S₂

MW 482.53

InChIKey SSXCWVOQWRUMGN-NJQRNOABNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 4.3284

PSA 195.66

MR 123.117

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.54152

PM7_Total_Energy_ev -5472.41104

PM7_Electronic_Energy_ev -41314.1531

PM7_Dipole_Debye 4.18055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 479.8

PM7_COSMO_Volue_cubic_ang 525.31

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -4.689

PM7_Electronigativity_ev 4.689

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 2.9464916912355936

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

SMILES c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3nc(c[nH]3)c4ccc(cc4)OCC(=O)O

Canonical_SMILES O=C(Nc1ncc(s1)Sc1ccccn1)NCc1[nH]cc(n1)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/h23-24,27-28H

InChI_3D 1S/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)

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:1,2,7,3,4,5,6,8,10,20,9,21,11,12,13,16,14,18,15,19,17,22,25,27,23,24,26,30,28,29,31,33,32/E:(4,5)(6,7)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSSHHHHHHHHHHHHHHHHHH/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;s30;/rC:;-.8675,.4975,0;.3303,11.8025,0;2.029,12.1554,0;.1259,12.7867,0;1.8246,13.1396,0;.8675,.4975,0;-.8675,1.5027,0;2.5505,3.5831,0;2.3953,10.1005,0;1.2808,11.4918,0;.872,13.4602,0;1.4842,10.5127,0;.8675,1.5027,0;1.7379,3.0001,0;1.3076,8.9005,0;1.2426,4.5421,0;-1.2305,15.0662,0;1.0696,6.2655,0;.8966,7.9889,0;-.2809,14.7528,0;0,2.0104,0;2.2442,4.5365,0;.8116,9.7708,0;2.2908,9.1057,0;.6586,5.3539,0;.4856,7.0773,0;-1.4339,16.0453,0;2.0646,6.3654,0;-1.9768,14.4006,0;.6687,14.4393,0;.9287,3.588,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;-.0423,11.4692,0;2.5036,11.9979,0;-.3494,12.9421,0;2.1988,13.4713,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0253,3.4264,0;2.8291,10.3492,0;1.3524,7.7834,0;.4408,8.1944,0;-.1242,15.2276,0;-.4377,14.278,0;2.6618,8.7705,0;.1611,5.3039,0;-.0119,7.0273,0;-2.4516,14.5573,0;

Duplicates DB08657_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08657_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08657_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08657_p0.sdf

Formula	C₂₁H₁₈N₆O₄S₂
MW	482.53
InChIKey	SSXCWVOQWRUMGN-NJQRNOABNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	4.3284
PSA	195.66
MR	123.117
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.54152
PM7_Total_Energy_ev	-5472.41104
PM7_Electronic_Energy_ev	-41314.1531
PM7_Dipole_Debye	4.18055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	479.8
PM7_COSMO_Volue_cubic_ang	525.31
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-4.689
PM7_Electronigativity_ev	4.689
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	2.9464916912355936
OPENEYE_Name	2-[4-[2-[[[5-(2-pyridylsulfanyl)thiazol-2-yl]carbamoylamino]methyl]-1~{H}-imidazol-4-yl]phenoxy]acetic acid
SMILES	c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3nc(c[nH]3)c4ccc(cc4)OCC(=O)O
Canonical_SMILES	O=C(Nc1ncc(s1)Sc1ccccn1)NCc1[nH]cc(n1)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/h23-24,27-28H
InChI_3D	1S/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)
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:1,2,7,3,4,5,6,8,10,20,9,21,11,12,13,16,14,18,15,19,17,22,25,27,23,24,26,30,28,29,31,33,32/E:(4,5)(6,7)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSSHHHHHHHHHHHHHHHHHH/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;s30;/rC:;-.8675,.4975,0;.3303,11.8025,0;2.029,12.1554,0;.1259,12.7867,0;1.8246,13.1396,0;.8675,.4975,0;-.8675,1.5027,0;2.5505,3.5831,0;2.3953,10.1005,0;1.2808,11.4918,0;.872,13.4602,0;1.4842,10.5127,0;.8675,1.5027,0;1.7379,3.0001,0;1.3076,8.9005,0;1.2426,4.5421,0;-1.2305,15.0662,0;1.0696,6.2655,0;.8966,7.9889,0;-.2809,14.7528,0;0,2.0104,0;2.2442,4.5365,0;.8116,9.7708,0;2.2908,9.1057,0;.6586,5.3539,0;.4856,7.0773,0;-1.4339,16.0453,0;2.0646,6.3654,0;-1.9768,14.4006,0;.6687,14.4393,0;.9287,3.588,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;-.0423,11.4692,0;2.5036,11.9979,0;-.3494,12.9421,0;2.1988,13.4713,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0253,3.4264,0;2.8291,10.3492,0;1.3524,7.7834,0;.4408,8.1944,0;-.1242,15.2276,0;-.4377,14.278,0;2.6618,8.7705,0;.1611,5.3039,0;-.0119,7.0273,0;-2.4516,14.5573,0;
Duplicates	DB08657_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08657_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08657_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08657_p0.sdf