CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104334_p0_t0 (4493)

Formula C₂₁H₂₃N₇O₇S

MW 517.52

InChIKey FYRCWIJBSJSDHG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 14

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -1.5

logP 5.9395

PSA 227.61

MR 136.245

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.02004

PM7_Total_Energy_ev -6426.59055

PM7_Electronic_Energy_ev -56709.939

PM7_Dipole_Debye 9.62018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -1.92

PM7_COSMO_Area_square_ang 479.74

PM7_COSMO_Volue_cubic_ang 582.91

PM7_Electron_Affinity_ev 1.92

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 6.944

PM7_Global_Hardness_ev 3.472

PM7_Global_Softness_ev 0.2880184331797235

PM7_Chemical_Potential_ev -5.392

PM7_Electronigativity_ev 5.392

PM7_Back_Donation_Energy_ev -0.868

PM7_Electrophilicity_ev 4.186875576036867

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

SMILES c1cc(c(nc1)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C)[N+](=O)[O-]

Canonical_SMILES CN(Cc1ccc(o1)CSCCNc1cc(Nc2ncccc2[N](=O)O)c(cc1[N](=O)O)[N](=O)O)C

InChI 1/C21H23N7O7S/c1-25(2)12-14-5-6-15(35-14)13-36-9-8-22-16-10-17(20(28(33)34)11-19(16)27(31)32)24-21-18(26(29)30)4-3-7-23-21/h3-7,10-11,22H,8-9,12-13H2,1-2H3,(H,23,24)/f/h24H

InChI_3D 1S/C21H26N7O7S/c1-25(2)12-14-5-6-15(35-14)13-36-9-8-22-16-10-17(20(28(33)34)11-19(16)27(31)32)24-21-18(26(29)30)4-3-7-23-21/h3-7,10-11,22H,8-9,12-13H2,1-2H3,(H,23,24)(H,29,30)(H,31,32)(H,33,34)

AuxInfo 1/1/N:16,17,1,2,3,4,7,20,21,5,6,18,19,13,14,9,8,10,12,11,15,24,22,23,25,26,28,27,29,32,31,34,30,33,35,36/E:(1,2)(29,30)(31,32)(33,34)/F:m/E:m/CRV:26.5,27.5,28.5/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNN+N+N+O-O-O-OOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1;d5;s5;s2;d6s8;s6d9;d3;d4;d10;;;s13;s14;;s20;d7s15;s8s15;s9s20;s16s17s18;s10;s11;s12;s26;s27;s28;d26;d27;d28;s13s14;s19s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:-.8675,.4975,0;;10.6513,-4.6331,0;9.9845,-3.8859,0;3.8927,.4937,0;5.6337,1.4886,0;-.8675,1.5027,0;3.8986,1.4938,0;4.7618,-.0114,0;.8675,.4975,0;4.7647,1.9937,0;5.6367,.4834,0;10.1452,-5.4955,0;9.0667,-4.2869,0;.8675,1.5027,0;10.3601,-8.1325,0;11.9453,-7.4345,0;10.5482,-6.4107,0;8.2037,-3.7818,0;5.6145,-2.2665,0;6.4776,-2.7716,0;0,2.0104,0;2.3856,2.3732,0;4.7514,-1.7614,0;10.9512,-7.3259,0;1.7328,-.0038,0;4.7662,2.9937,0;6.5012,-.0191,0;2.5995,.495,0;5.6329,3.4924,0;6.4983,-1.0191,0;1.7313,-1.0038,0;3.9009,3.495,0;7.3687,.4783,0;9.1669,-5.2865,0;7.3406,-3.2767,0;-1.3001,.2469,0;0,-.5,0;11.1488,-4.5838,0;10.0913,-3.3974,0;3.4586,.2457,0;6.0667,1.7386,0;-1.3012,1.7514,0;9.9568,-7.837,0;10.7634,-8.4281,0;10.0645,-8.5358,0;11.891,-7.9315,0;11.9995,-6.9375,0;12.4423,-7.4888,0;10.0906,-6.6122,0;11.0058,-6.2092,0;7.9511,-4.2133,0;8.4562,-3.3503,0;5.3619,-2.698,0;5.867,-1.835,0;6.7301,-2.3401,0;6.225,-3.2031,0;2.3871,2.8732,0;4.317,-2.0088,0;

Duplicates CHEMBL104334_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104334_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104334_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104334_p0_t0.sdf

Formula	C₂₁H₂₃N₇O₇S
MW	517.52
InChIKey	FYRCWIJBSJSDHG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	14
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-1.5
logP	5.9395
PSA	227.61
MR	136.245
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.02004
PM7_Total_Energy_ev	-6426.59055
PM7_Electronic_Energy_ev	-56709.939
PM7_Dipole_Debye	9.62018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-1.92
PM7_COSMO_Area_square_ang	479.74
PM7_COSMO_Volue_cubic_ang	582.91
PM7_Electron_Affinity_ev	1.92
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	6.944
PM7_Global_Hardness_ev	3.472
PM7_Global_Softness_ev	0.2880184331797235
PM7_Chemical_Potential_ev	-5.392
PM7_Electronigativity_ev	5.392
PM7_Back_Donation_Energy_ev	-0.868
PM7_Electrophilicity_ev	4.186875576036867
OPENEYE_Name	~{N}3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-~{N}1-(3-nitro-2-pyridyl)benzene-1,3-diamine
SMILES	c1cc(c(nc1)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C)[N+](=O)[O-]
Canonical_SMILES	CN(Cc1ccc(o1)CSCCNc1cc(Nc2ncccc2[N](=O)O)c(cc1[N](=O)O)[N](=O)O)C
InChI	1/C21H23N7O7S/c1-25(2)12-14-5-6-15(35-14)13-36-9-8-22-16-10-17(20(28(33)34)11-19(16)27(31)32)24-21-18(26(29)30)4-3-7-23-21/h3-7,10-11,22H,8-9,12-13H2,1-2H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H26N7O7S/c1-25(2)12-14-5-6-15(35-14)13-36-9-8-22-16-10-17(20(28(33)34)11-19(16)27(31)32)24-21-18(26(29)30)4-3-7-23-21/h3-7,10-11,22H,8-9,12-13H2,1-2H3,(H,23,24)(H,29,30)(H,31,32)(H,33,34)
AuxInfo	1/1/N:16,17,1,2,3,4,7,20,21,5,6,18,19,13,14,9,8,10,12,11,15,24,22,23,25,26,28,27,29,32,31,34,30,33,35,36/E:(1,2)(29,30)(31,32)(33,34)/F:m/E:m/CRV:26.5,27.5,28.5/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNN+N+N+O-O-O-OOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1;d5;s5;s2;d6s8;s6d9;d3;d4;d10;;;s13;s14;;s20;d7s15;s8s15;s9s20;s16s17s18;s10;s11;s12;s26;s27;s28;d26;d27;d28;s13s14;s19s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:-.8675,.4975,0;;10.6513,-4.6331,0;9.9845,-3.8859,0;3.8927,.4937,0;5.6337,1.4886,0;-.8675,1.5027,0;3.8986,1.4938,0;4.7618,-.0114,0;.8675,.4975,0;4.7647,1.9937,0;5.6367,.4834,0;10.1452,-5.4955,0;9.0667,-4.2869,0;.8675,1.5027,0;10.3601,-8.1325,0;11.9453,-7.4345,0;10.5482,-6.4107,0;8.2037,-3.7818,0;5.6145,-2.2665,0;6.4776,-2.7716,0;0,2.0104,0;2.3856,2.3732,0;4.7514,-1.7614,0;10.9512,-7.3259,0;1.7328,-.0038,0;4.7662,2.9937,0;6.5012,-.0191,0;2.5995,.495,0;5.6329,3.4924,0;6.4983,-1.0191,0;1.7313,-1.0038,0;3.9009,3.495,0;7.3687,.4783,0;9.1669,-5.2865,0;7.3406,-3.2767,0;-1.3001,.2469,0;0,-.5,0;11.1488,-4.5838,0;10.0913,-3.3974,0;3.4586,.2457,0;6.0667,1.7386,0;-1.3012,1.7514,0;9.9568,-7.837,0;10.7634,-8.4281,0;10.0645,-8.5358,0;11.891,-7.9315,0;11.9995,-6.9375,0;12.4423,-7.4888,0;10.0906,-6.6122,0;11.0058,-6.2092,0;7.9511,-4.2133,0;8.4562,-3.3503,0;5.3619,-2.698,0;5.867,-1.835,0;6.7301,-2.3401,0;6.225,-3.2031,0;2.3871,2.8732,0;4.317,-2.0088,0;
Duplicates	CHEMBL104334_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104334_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104334_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104334_p0_t0.sdf