CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07220 (6616)

Formula C₂₃H₂₇N₅O₃S

MW 453.56

InChIKey ZXYIRNXOAJYLCU-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 4.5581

PSA 106.78

MR 133.141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.73241

PM7_Total_Energy_ev -5182.00188

PM7_Electronic_Energy_ev -48277.59464

PM7_Dipole_Debye 9.68522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.067

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 423.25

PM7_COSMO_Volue_cubic_ang 539.06

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 8.067

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -4.289

PM7_Electronigativity_ev 4.289

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 2.4345580995235574

OPENEYE_Name ~{N}-[5-[(2~{S})-1,1-dioxo-1,2-thiazolidin-2-yl]-1~{H}-indazol-3-yl]-2-[4-(1-piperidyl)phenyl]acetamide

SMILES c1cc(ccc1CC(=O)Nc2c3cc(ccc3[nH]n2)N4CCCS4(=O)=O)N5CCCCC5

Canonical_SMILES O=C(Nc1n[nH]c2c1cc(cc2)N1CCCS1(=O)=O)Cc1ccc(cc1)N1CCCCC1

InChI 1/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)/f/h24-25H

InChI_3D 1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)

AuxInfo 1/1/N:15,16,17,18,1,2,4,5,6,3,19,20,21,22,23,7,9,11,12,8,10,14,13,28,25,24,26,27,29,30,31,32/E:(2,3)(5,6)(7,8)(11,12)(30,31)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;s8;;;s15;s15;;s16;s17;s18;s18;s9s14;d13;s10s24;s11s19s20;s12s21;s13s14;d14;;;s22s27d30d31;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s28;/rC:5.5776,-3.5789,0;3.9275,-4.115,0;.868,1.5137,0;5.8882,-4.5349,0;4.2381,-5.071,0;0,1.0058,0;.868,-.4979,0;1.736,-.0013,0;4.5988,-3.3738,0;1.736,1.0058,0;5.22,-5.2858,0;;2.6938,-.3126,0;3.9809,-1.4716,0;6.1501,-8.1489,0;5.1714,-7.9438,0;6.8215,-7.4077,0;-2.5976,-2.0842,0;4.8608,-6.9878,0;6.5109,-6.4517,0;-1.6186,-1.8732,0;-3.0978,-1.2183,0;4.2899,-2.4227,0;3.2858,.5022,0;2.6938,1.3168,0;5.529,-6.2369,0;-1.5143,-.8771,0;3.0028,-1.2637,0;4.6501,-.7285,0;-3.245,.113,0;-1.9362,.3971,0;-2.433,-.4707,0;5.9117,-3.2069,0;3.4386,-4.0103,0;.868,2.0137,0;6.3776,-4.6375,0;3.9024,-5.4415,0;-.4337,1.2545,0;.8677,-.9979,0;6.5739,-8.4143,0;5.9633,-8.6127,0;5.1549,-8.4435,0;4.6763,-8.0138,0;7.2632,-7.1734,0;7.1285,-7.8023,0;-2.4422,-2.5594,0;-3.0542,-2.2881,0;4.4198,-7.2234,0;4.5514,-6.595,0;6.5303,-5.9521,0;7.0062,-6.3831,0;-1.1186,-1.8727,0;-1.5654,-2.3704,0;-3.5016,-1.5131,0;-3.4339,-.8482,0;3.8143,-2.5772,0;4.7654,-2.2682,0;2.8483,1.7923,0;2.6682,-1.6352,0;

Duplicates DB07220

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07220.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07220.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07220.sdf

Formula	C₂₃H₂₇N₅O₃S
MW	453.56
InChIKey	ZXYIRNXOAJYLCU-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	4.5581
PSA	106.78
MR	133.141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.73241
PM7_Total_Energy_ev	-5182.00188
PM7_Electronic_Energy_ev	-48277.59464
PM7_Dipole_Debye	9.68522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.067
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	423.25
PM7_COSMO_Volue_cubic_ang	539.06
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	8.067
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-4.289
PM7_Electronigativity_ev	4.289
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	2.4345580995235574
OPENEYE_Name	~{N}-[5-[(2~{S})-1,1-dioxo-1,2-thiazolidin-2-yl]-1~{H}-indazol-3-yl]-2-[4-(1-piperidyl)phenyl]acetamide
SMILES	c1cc(ccc1CC(=O)Nc2c3cc(ccc3[nH]n2)N4CCCS4(=O)=O)N5CCCCC5
Canonical_SMILES	O=C(Nc1n[nH]c2c1cc(cc2)N1CCCS1(=O)=O)Cc1ccc(cc1)N1CCCCC1
InChI	1/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)/f/h24-25H
InChI_3D	1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)
AuxInfo	1/1/N:15,16,17,18,1,2,4,5,6,3,19,20,21,22,23,7,9,11,12,8,10,14,13,28,25,24,26,27,29,30,31,32/E:(2,3)(5,6)(7,8)(11,12)(30,31)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;s8;;;s15;s15;;s16;s17;s18;s18;s9s14;d13;s10s24;s11s19s20;s12s21;s13s14;d14;;;s22s27d30d31;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s28;/rC:5.5776,-3.5789,0;3.9275,-4.115,0;.868,1.5137,0;5.8882,-4.5349,0;4.2381,-5.071,0;0,1.0058,0;.868,-.4979,0;1.736,-.0013,0;4.5988,-3.3738,0;1.736,1.0058,0;5.22,-5.2858,0;;2.6938,-.3126,0;3.9809,-1.4716,0;6.1501,-8.1489,0;5.1714,-7.9438,0;6.8215,-7.4077,0;-2.5976,-2.0842,0;4.8608,-6.9878,0;6.5109,-6.4517,0;-1.6186,-1.8732,0;-3.0978,-1.2183,0;4.2899,-2.4227,0;3.2858,.5022,0;2.6938,1.3168,0;5.529,-6.2369,0;-1.5143,-.8771,0;3.0028,-1.2637,0;4.6501,-.7285,0;-3.245,.113,0;-1.9362,.3971,0;-2.433,-.4707,0;5.9117,-3.2069,0;3.4386,-4.0103,0;.868,2.0137,0;6.3776,-4.6375,0;3.9024,-5.4415,0;-.4337,1.2545,0;.8677,-.9979,0;6.5739,-8.4143,0;5.9633,-8.6127,0;5.1549,-8.4435,0;4.6763,-8.0138,0;7.2632,-7.1734,0;7.1285,-7.8023,0;-2.4422,-2.5594,0;-3.0542,-2.2881,0;4.4198,-7.2234,0;4.5514,-6.595,0;6.5303,-5.9521,0;7.0062,-6.3831,0;-1.1186,-1.8727,0;-1.5654,-2.3704,0;-3.5016,-1.5131,0;-3.4339,-.8482,0;3.8143,-2.5772,0;4.7654,-2.2682,0;2.8483,1.7923,0;2.6682,-1.6352,0;
Duplicates	DB07220
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07220.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07220.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07220.sdf