CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13760_p0_t0 (11544)

Formula C₂₀H₂₆N₄O₅S

MW 434.51

InChIKey HXRSXEDVVARPHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.9545

PSA 133.86

MR 114.98

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.81786

PM7_Total_Energy_ev -5200.34963

PM7_Electronic_Energy_ev -47760.4021

PM7_Dipole_Debye 6.74531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 370.08

PM7_COSMO_Volue_cubic_ang 533.16

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -4.396

PM7_Electronigativity_ev 4.396

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 2.2967454242928453

OPENEYE_Name (~{Z})-~{N}1'-(1,3-benzodioxol-5-ylmethyl)-~{N}1-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-2-nitro-ethene-1,1-diamine

SMILES c1cc2c(cc1CNC(=C[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C)OCO2

Canonical_SMILES CN(Cc1ccc(o1)CSCCN/C(=C[N](=O)O)/NCc1ccc2c(c1)OCO2)C

InChI 1/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3

InChI_3D 1S/C20H27N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3,(H,25,26)/b20-12+

AuxInfo 1/0/N:14,15,1,3,4,2,19,20,5,16,17,11,18,13,6,9,10,7,8,12,22,21,23,24,25,26,28,29,27,30/E:(1,2)(25,26)/CRV:24.5/rA:56nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s2;s5d7;d3;d4;;w11;;;;s6;s9;s10;;s19;s12s16;s12s19;s14s15s17;s11;s24;d24;s9s10;s7s13;s8s13;s18s20;s1;s2;s3;s4;s5;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;.868,.5079,0;1.0818,-3.5027,0;.1285,-3.1959,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;1.082,-4.5027,0;-.4599,-4.0064,0;-2.5988,-.5094,0;-2.5974,-1.5094,0;3.2858,-.5036,0;3.6161,-5.2634,0;2.6025,-6.6679,0;-.8653,-1.507,0;1.8929,-5.0879,0;-1.4599,-4.0078,0;-3.4613,-3.0107,0;-3.4599,-4.0107,0;-1.7306,-2.0082,0;-3.4627,-2.0107,0;2.7038,-5.673,0;-3.4655,-.0107,0;-3.4669,.9893,0;-4.3308,-.5119,0;.1325,-4.8177,0;2.6938,.311,0;2.6938,-1.3184,0;-2.4599,-4.0093,0;-.4337,.2487,0;.868,1.0079,0;1.4859,-3.2082,0;-.0268,-2.7206,0;.8677,-2.0037,0;-2.1661,-.2588,0;3.6573,-.169,0;3.6574,-.8382,0;3.4112,-4.8072,0;3.8209,-5.7195,0;4.0722,-5.0585,0;3.0999,-6.7186,0;2.1051,-6.6172,0;2.5518,-7.1653,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;2.1855,-4.6824,0;1.6003,-5.4933,0;-1.4592,-4.5078,0;-1.4606,-3.5078,0;-3.9613,-3.0114,0;-2.9613,-3.01,0;-3.4592,-4.5107,0;-3.9599,-4.0114,0;-1.7299,-2.5082,0;-3.8961,-1.7613,0;

Duplicates DB13760_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13760_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13760_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13760_p0_t0.sdf

Formula	C₂₀H₂₆N₄O₅S
MW	434.51
InChIKey	HXRSXEDVVARPHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.9545
PSA	133.86
MR	114.98
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.81786
PM7_Total_Energy_ev	-5200.34963
PM7_Electronic_Energy_ev	-47760.4021
PM7_Dipole_Debye	6.74531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	370.08
PM7_COSMO_Volue_cubic_ang	533.16
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-4.396
PM7_Electronigativity_ev	4.396
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	2.2967454242928453
OPENEYE_Name	(~{Z})-~{N}1'-(1,3-benzodioxol-5-ylmethyl)-~{N}1-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-2-nitro-ethene-1,1-diamine
SMILES	c1cc2c(cc1CNC(=C[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C)OCO2
Canonical_SMILES	CN(Cc1ccc(o1)CSCCN/C(=C[N](=O)O)/NCc1ccc2c(c1)OCO2)C
InChI	1/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3
InChI_3D	1S/C20H27N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3,(H,25,26)/b20-12+
AuxInfo	1/0/N:14,15,1,3,4,2,19,20,5,16,17,11,18,13,6,9,10,7,8,12,22,21,23,24,25,26,28,29,27,30/E:(1,2)(25,26)/CRV:24.5/rA:56nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s2;s5d7;d3;d4;;w11;;;;s6;s9;s10;;s19;s12s16;s12s19;s14s15s17;s11;s24;d24;s9s10;s7s13;s8s13;s18s20;s1;s2;s3;s4;s5;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;.868,.5079,0;1.0818,-3.5027,0;.1285,-3.1959,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;1.082,-4.5027,0;-.4599,-4.0064,0;-2.5988,-.5094,0;-2.5974,-1.5094,0;3.2858,-.5036,0;3.6161,-5.2634,0;2.6025,-6.6679,0;-.8653,-1.507,0;1.8929,-5.0879,0;-1.4599,-4.0078,0;-3.4613,-3.0107,0;-3.4599,-4.0107,0;-1.7306,-2.0082,0;-3.4627,-2.0107,0;2.7038,-5.673,0;-3.4655,-.0107,0;-3.4669,.9893,0;-4.3308,-.5119,0;.1325,-4.8177,0;2.6938,.311,0;2.6938,-1.3184,0;-2.4599,-4.0093,0;-.4337,.2487,0;.868,1.0079,0;1.4859,-3.2082,0;-.0268,-2.7206,0;.8677,-2.0037,0;-2.1661,-.2588,0;3.6573,-.169,0;3.6574,-.8382,0;3.4112,-4.8072,0;3.8209,-5.7195,0;4.0722,-5.0585,0;3.0999,-6.7186,0;2.1051,-6.6172,0;2.5518,-7.1653,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;2.1855,-4.6824,0;1.6003,-5.4933,0;-1.4592,-4.5078,0;-1.4606,-3.5078,0;-3.9613,-3.0114,0;-2.9613,-3.01,0;-3.4592,-4.5107,0;-3.9599,-4.0114,0;-1.7299,-2.5082,0;-3.8961,-1.7613,0;
Duplicates	DB13760_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13760_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13760_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13760_p0_t0.sdf