CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107673_p0_t0 (8199)

Formula C₂₂H₂₆N₆O₅S

MW 486.54

InChIKey NMIVJPRSJCLQCG-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 0.37

logP 5.4852

PSA 177.95

MR 133.252

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.95537

PM7_Total_Energy_ev -5816.39303

PM7_Electronic_Energy_ev -50836.2157

PM7_Dipole_Debye 7.3855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 478.38

PM7_COSMO_Volue_cubic_ang 571.4

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 3.133455061983471

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

SMILES c1cc(cnc1)CNc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C

Canonical_SMILES CN(Cc1ccc(o1)CSCCNc1cc(NCc2cccnc2)c(cc1[N](=O)O)[N](=O)O)C

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

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

AuxInfo 1/0/N:16,17,1,2,3,4,7,21,22,5,6,8,18,19,20,9,14,15,11,10,13,12,23,25,24,26,28,27,30,32,29,31,33,34/E:(1,2)(29,30)(31,32)/CRV:27.5,28.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1;;s2d8;d5;s5;d6s10;s6d11;d3;d4;;;s9;s14;s15;;s21;d7s8;s10s18;s11s21;s16s17s19;s12;s13;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;;-5.0454,-.6398,0;-4.3775,-1.386,0;1.7284,-2.0013,0;3.462,-3.009,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;1.727,-3.0065,0;3.4634,-2.0038,0;2.5937,-3.5154,0;-4.5406,.2234,0;-3.4603,-.9836,0;-4.7594,2.8601,0;-6.3436,2.1597,0;1.7328,-.0038,0;-4.9449,1.138,0;-2.5965,-1.4874,0;-.0051,-2.9988,0;-.8689,-2.495,0;0,2.0104,0;2.5981,-.505,0;.8588,-3.5026,0;-5.3493,2.0526,0;4.3295,-1.5038,0;2.5923,-4.5154,0;5.1955,-2.0038,0;1.7255,-5.0142,0;4.3295,-.5038,0;3.4576,-5.0167,0;-3.562,.0158,0;-1.7327,-1.9912,0;-1.3001,.2469,0;0,-.5,0;-5.5429,-.6899,0;-4.4835,-1.8747,0;1.2961,-1.75,0;3.8954,-3.2583,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3557,2.5651,0;-5.1632,3.155,0;-4.4645,3.2638,0;-6.29,2.6568,0;-6.3971,1.6626,0;-6.8407,2.2132,0;1.9834,.4289,0;1.4822,-.4364,0;-4.4876,1.3402,0;-5.4022,.9358,0;-2.3446,-1.0555,0;-2.8484,-1.9193,0;-.257,-3.4307,0;.2468,-2.5669,0;-.617,-2.0631,0;-1.1208,-2.9269,0;3.0315,-.2556,0;.8566,-4.0026,0;

Duplicates CHEMBL107673_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107673_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107673_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107673_p0_t0.sdf

Formula	C₂₂H₂₆N₆O₅S
MW	486.54
InChIKey	NMIVJPRSJCLQCG-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	0.37
logP	5.4852
PSA	177.95
MR	133.252
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.95537
PM7_Total_Energy_ev	-5816.39303
PM7_Electronic_Energy_ev	-50836.2157
PM7_Dipole_Debye	7.3855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	478.38
PM7_COSMO_Volue_cubic_ang	571.4
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	3.133455061983471
OPENEYE_Name	~{N}3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-~{N}1-(3-pyridylmethyl)benzene-1,3-diamine
SMILES	c1cc(cnc1)CNc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C
Canonical_SMILES	CN(Cc1ccc(o1)CSCCNc1cc(NCc2cccnc2)c(cc1[N](=O)O)[N](=O)O)C
InChI	1/C22H26N6O5S/c1-26(2)14-17-5-6-18(33-17)15-34-9-8-24-19-10-20(25-13-16-4-3-7-23-12-16)22(28(31)32)11-21(19)27(29)30/h3-7,10-12,24-25H,8-9,13-15H2,1-2H3
InChI_3D	1S/C22H28N6O5S/c1-26(2)14-17-5-6-18(33-17)15-34-9-8-24-19-10-20(25-13-16-4-3-7-23-12-16)22(28(31)32)11-21(19)27(29)30/h3-7,10-12,24-25H,8-9,13-15H2,1-2H3,(H,29,30)(H,31,32)
AuxInfo	1/0/N:16,17,1,2,3,4,7,21,22,5,6,8,18,19,20,9,14,15,11,10,13,12,23,25,24,26,28,27,30,32,29,31,33,34/E:(1,2)(29,30)(31,32)/CRV:27.5,28.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1;;s2d8;d5;s5;d6s10;s6d11;d3;d4;;;s9;s14;s15;;s21;d7s8;s10s18;s11s21;s16s17s19;s12;s13;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;;-5.0454,-.6398,0;-4.3775,-1.386,0;1.7284,-2.0013,0;3.462,-3.009,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;1.727,-3.0065,0;3.4634,-2.0038,0;2.5937,-3.5154,0;-4.5406,.2234,0;-3.4603,-.9836,0;-4.7594,2.8601,0;-6.3436,2.1597,0;1.7328,-.0038,0;-4.9449,1.138,0;-2.5965,-1.4874,0;-.0051,-2.9988,0;-.8689,-2.495,0;0,2.0104,0;2.5981,-.505,0;.8588,-3.5026,0;-5.3493,2.0526,0;4.3295,-1.5038,0;2.5923,-4.5154,0;5.1955,-2.0038,0;1.7255,-5.0142,0;4.3295,-.5038,0;3.4576,-5.0167,0;-3.562,.0158,0;-1.7327,-1.9912,0;-1.3001,.2469,0;0,-.5,0;-5.5429,-.6899,0;-4.4835,-1.8747,0;1.2961,-1.75,0;3.8954,-3.2583,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3557,2.5651,0;-5.1632,3.155,0;-4.4645,3.2638,0;-6.29,2.6568,0;-6.3971,1.6626,0;-6.8407,2.2132,0;1.9834,.4289,0;1.4822,-.4364,0;-4.4876,1.3402,0;-5.4022,.9358,0;-2.3446,-1.0555,0;-2.8484,-1.9193,0;-.257,-3.4307,0;.2468,-2.5669,0;-.617,-2.0631,0;-1.1208,-2.9269,0;3.0315,-.2556,0;.8566,-4.0026,0;
Duplicates	CHEMBL107673_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107673_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107673_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107673_p0_t0.sdf