CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106344_p0_t0 (6669)

Formula C₂₂H₂₆N₆O₅S

MW 486.54

InChIKey IBNAPGSCYPCZRO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.31

logP 5.4852

PSA 177.95

MR 133.252

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.19691

PM7_Total_Energy_ev -5816.38581

PM7_Electronic_Energy_ev -50861.69883

PM7_Dipole_Debye 7.29672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 479.51

PM7_COSMO_Volue_cubic_ang 570.41

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 3.106795583677686

OPENEYE_Name ~{N}3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-~{N}1-(2-pyridylmethyl)benzene-1,3-diamine

SMILES c1ccnc(c1)CNc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C

Canonical_SMILES CN(Cc1ccc(o1)CSCCNc1cc(NCc2ccccn2)c(cc1[N](=O)O)[N](=O)O)C

InChI 1/C22H26N6O5S/c1-26(2)14-17-6-7-18(33-17)15-34-10-9-24-19-11-20(25-13-16-5-3-4-8-23-16)22(28(31)32)12-21(19)27(29)30/h3-8,11-12,24-25H,9-10,13-15H2,1-2H3

InChI_3D 1S/C22H28N6O5S/c1-26(2)14-17-6-7-18(33-17)15-34-10-9-24-19-11-20(25-13-16-5-3-4-8-23-16)22(28(31)32)12-21(19)27(29)30/h3-8,11-12,24-25H,9-10,13-15H2,1-2H3,(H,29,30)(H,31,32)

AuxInfo 1/0/N:16,17,1,2,3,4,5,8,21,22,6,7,18,19,20,13,14,15,10,9,12,11,23,25,24,26,28,27,30,32,29,31,33,34/E:(1,2)(29,30)(31,32)/CRV:27.5,28.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s2;d6;s6;d7s9;s7d10;d3;d4;d5;;;s13;s14;s15;;s21;d8s13;s9s18;s10s21;s16s17s19;s11;s12;s27;s28;d27;d28;s14s15;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.609,-3.312,0;-.9335,-2.5727,0;3.4612,.995,0;5.2022,1.9898,0;-.8675,1.5027,0;3.467,1.995,0;4.3302,.4899,0;4.3331,2.495,0;5.2051,.9847,0;.8675,1.5027,0;-1.1131,-4.1803,0;-.0205,-2.9845,0;-2.9359,-6.0979,0;-1.3591,-6.8146,0;1.735,2.0001,0;-1.5269,-5.0907,0;.8485,-2.4897,0;3.4554,-1.005,0;2.5864,-1.4999,0;0,2.0104,0;2.6025,2.4976,0;4.3243,-.5101,0;-1.9406,-6.0011,0;4.3346,3.495,0;6.0697,.4821,0;5.2014,3.9937,0;6.0667,-.5178,0;3.4693,3.9963,0;6.9372,.9796,0;-.1324,-3.9829,0;1.7174,-1.9948,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1059,-3.2568,0;-1.0344,-2.083,0;3.0271,.7469,0;5.6352,2.2398,0;-1.3012,1.7514,0;-2.9844,-5.6003,0;-2.8875,-6.5956,0;-3.4336,-6.1464,0;-1.7659,-7.1054,0;-.9523,-6.5239,0;-1.0683,-7.2214,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.9821,-4.8838,0;-1.0717,-5.2976,0;1.0959,-2.9241,0;.601,-2.0552,0;3.7028,-1.4395,0;3.2079,-.5705,0;2.339,-1.0654,0;2.8338,-1.9344,0;2.604,2.9976,0;4.7559,-.7627,0;

Duplicates CHEMBL106344_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106344_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106344_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106344_p0_t0.sdf

Formula	C₂₂H₂₆N₆O₅S
MW	486.54
InChIKey	IBNAPGSCYPCZRO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.31
logP	5.4852
PSA	177.95
MR	133.252
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.19691
PM7_Total_Energy_ev	-5816.38581
PM7_Electronic_Energy_ev	-50861.69883
PM7_Dipole_Debye	7.29672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	479.51
PM7_COSMO_Volue_cubic_ang	570.41
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	3.106795583677686
OPENEYE_Name	~{N}3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-~{N}1-(2-pyridylmethyl)benzene-1,3-diamine
SMILES	c1ccnc(c1)CNc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C
Canonical_SMILES	CN(Cc1ccc(o1)CSCCNc1cc(NCc2ccccn2)c(cc1[N](=O)O)[N](=O)O)C
InChI	1/C22H26N6O5S/c1-26(2)14-17-6-7-18(33-17)15-34-10-9-24-19-11-20(25-13-16-5-3-4-8-23-16)22(28(31)32)12-21(19)27(29)30/h3-8,11-12,24-25H,9-10,13-15H2,1-2H3
InChI_3D	1S/C22H28N6O5S/c1-26(2)14-17-6-7-18(33-17)15-34-10-9-24-19-11-20(25-13-16-5-3-4-8-23-16)22(28(31)32)12-21(19)27(29)30/h3-8,11-12,24-25H,9-10,13-15H2,1-2H3,(H,29,30)(H,31,32)
AuxInfo	1/0/N:16,17,1,2,3,4,5,8,21,22,6,7,18,19,20,13,14,15,10,9,12,11,23,25,24,26,28,27,30,32,29,31,33,34/E:(1,2)(29,30)(31,32)/CRV:27.5,28.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s2;d6;s6;d7s9;s7d10;d3;d4;d5;;;s13;s14;s15;;s21;d8s13;s9s18;s10s21;s16s17s19;s11;s12;s27;s28;d27;d28;s14s15;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.609,-3.312,0;-.9335,-2.5727,0;3.4612,.995,0;5.2022,1.9898,0;-.8675,1.5027,0;3.467,1.995,0;4.3302,.4899,0;4.3331,2.495,0;5.2051,.9847,0;.8675,1.5027,0;-1.1131,-4.1803,0;-.0205,-2.9845,0;-2.9359,-6.0979,0;-1.3591,-6.8146,0;1.735,2.0001,0;-1.5269,-5.0907,0;.8485,-2.4897,0;3.4554,-1.005,0;2.5864,-1.4999,0;0,2.0104,0;2.6025,2.4976,0;4.3243,-.5101,0;-1.9406,-6.0011,0;4.3346,3.495,0;6.0697,.4821,0;5.2014,3.9937,0;6.0667,-.5178,0;3.4693,3.9963,0;6.9372,.9796,0;-.1324,-3.9829,0;1.7174,-1.9948,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1059,-3.2568,0;-1.0344,-2.083,0;3.0271,.7469,0;5.6352,2.2398,0;-1.3012,1.7514,0;-2.9844,-5.6003,0;-2.8875,-6.5956,0;-3.4336,-6.1464,0;-1.7659,-7.1054,0;-.9523,-6.5239,0;-1.0683,-7.2214,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.9821,-4.8838,0;-1.0717,-5.2976,0;1.0959,-2.9241,0;.601,-2.0552,0;3.7028,-1.4395,0;3.2079,-.5705,0;2.339,-1.0654,0;2.8338,-1.9344,0;2.604,2.9976,0;4.7559,-.7627,0;
Duplicates	CHEMBL106344_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106344_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106344_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106344_p0_t0.sdf