CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13760_p0_t1 (11545)

Formula C₂₀H₂₈N₄O₅S

MW 436.53

InChIKey HXRSXEDVVARPHP-KVGZEJDNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 1.2289

PSA 135.8

MR 119.076

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 309.51636

PM7_Total_Energy_ev -5211.79733

PM7_Electronic_Energy_ev -46865.18758

PM7_Dipole_Debye 12.35616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.417

PM7_LUMO_Energy_ev -6.928

PM7_COSMO_Area_square_ang 402.04

PM7_COSMO_Volue_cubic_ang 527.06

PM7_Electron_Affinity_ev 6.928

PM7_Ionization_Energy_ev 14.417

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -10.6725

PM7_Electronigativity_ev 10.6725

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 15.20927443583923

OPENEYE_Name [5-[2-[[(~{Z})-1-(1,3-benzodioxol-5-ylmethylamino)-2-nitro-vinyl]ammonio]ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium

SMILES c1cc2c(cc1CNC(=CN(=O)=O)[NH2+]CCSCc3ccc(o3)C[NH+](C)C)OCO2

Canonical_SMILES C[NH+](Cc1ccc(o1)CSCC[NH2+]/C(=CN(=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/p+2/fC20H28N4O5S/h21,23H/q+2

InChI_3D 1S/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/p+2/b20-12+

AuxInfo 1/1/N:14,15,1,3,4,2,19,20,5,16,17,11,18,13,6,9,10,7,8,12,23,21,24,22,25,26,28,29,27,30/E:(1,2)(25,26)/F:m/E:m/CRV:24.5/rA:58nCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s2;s5d7;d3;d4;;w11;;;;s6;s9;s10;;s19;s12s16;s11;s12s19;s14s15s17;d22;d22;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;s23;s23;s24;/rC:;.868,.5079,0;-2.1064,6.0337,0;-1.7969,5.0812,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-3.1063,6.0311,0;-2.6058,4.4906,0;-3.4627,-2.0107,0;-2.5974,-1.5094,0;3.2858,-.5036,0;-5.0905,7.0621,0;-5.3123,5.6654,0;-.8653,-1.507,0;-3.6938,6.8403,0;-2.6044,3.4906,0;-2.6002,.4906,0;-2.6016,1.4906,0;-1.7306,-2.0082,0;-4.3294,-1.5119,0;-2.5988,-.5094,0;-4.503,6.2529,0;-4.3308,-.5119,0;-5.1947,-2.0131,0;-3.4187,5.0807,0;2.6938,.311,0;2.6938,-1.3184,0;-2.603,2.4906,0;-.4337,.2487,0;.868,1.0079,0;-1.813,6.4386,0;-1.3212,4.9273,0;.8677,-2.0037,0;-3.462,-2.5107,0;3.6573,-.169,0;3.6574,-.8382,0;-5.4951,6.7684,0;-4.6859,7.3559,0;-5.3842,7.4668,0;-5.606,6.0701,0;-5.0186,5.2608,0;-5.7169,5.3717,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-3.9875,7.245,0;-3.2892,7.1341,0;-3.1044,3.4899,0;-2.1044,3.4913,0;-3.1002,.4899,0;-2.1002,.4913,0;-2.1016,1.4913,0;-3.1016,1.4899,0;-1.7299,-2.5082,0;-2.0988,-.5087,0;-3.0988,-.5101,0;-4.2093,5.8483,0;

Duplicates DB13760_p0_t1;DB13760_p7_t0;DB13760_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13760_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13760_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13760_p0_t1.sdf

Formula	C₂₀H₂₈N₄O₅S
MW	436.53
InChIKey	HXRSXEDVVARPHP-KVGZEJDNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	1.2289
PSA	135.8
MR	119.076
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	309.51636
PM7_Total_Energy_ev	-5211.79733
PM7_Electronic_Energy_ev	-46865.18758
PM7_Dipole_Debye	12.35616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.417
PM7_LUMO_Energy_ev	-6.928
PM7_COSMO_Area_square_ang	402.04
PM7_COSMO_Volue_cubic_ang	527.06
PM7_Electron_Affinity_ev	6.928
PM7_Ionization_Energy_ev	14.417
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-10.6725
PM7_Electronigativity_ev	10.6725
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	15.20927443583923
OPENEYE_Name	[5-[2-[[(~{Z})-1-(1,3-benzodioxol-5-ylmethylamino)-2-nitro-vinyl]ammonio]ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium
SMILES	c1cc2c(cc1CNC(=CN(=O)=O)[NH2+]CCSCc3ccc(o3)C[NH+](C)C)OCO2
Canonical_SMILES	C[NH+](Cc1ccc(o1)CSCC[NH2+]/C(=CN(=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/p+2/fC20H28N4O5S/h21,23H/q+2
InChI_3D	1S/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/p+2/b20-12+
AuxInfo	1/1/N:14,15,1,3,4,2,19,20,5,16,17,11,18,13,6,9,10,7,8,12,23,21,24,22,25,26,28,29,27,30/E:(1,2)(25,26)/F:m/E:m/CRV:24.5/rA:58nCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s2;s5d7;d3;d4;;w11;;;;s6;s9;s10;;s19;s12s16;s11;s12s19;s14s15s17;d22;d22;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;s23;s23;s24;/rC:;.868,.5079,0;-2.1064,6.0337,0;-1.7969,5.0812,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-3.1063,6.0311,0;-2.6058,4.4906,0;-3.4627,-2.0107,0;-2.5974,-1.5094,0;3.2858,-.5036,0;-5.0905,7.0621,0;-5.3123,5.6654,0;-.8653,-1.507,0;-3.6938,6.8403,0;-2.6044,3.4906,0;-2.6002,.4906,0;-2.6016,1.4906,0;-1.7306,-2.0082,0;-4.3294,-1.5119,0;-2.5988,-.5094,0;-4.503,6.2529,0;-4.3308,-.5119,0;-5.1947,-2.0131,0;-3.4187,5.0807,0;2.6938,.311,0;2.6938,-1.3184,0;-2.603,2.4906,0;-.4337,.2487,0;.868,1.0079,0;-1.813,6.4386,0;-1.3212,4.9273,0;.8677,-2.0037,0;-3.462,-2.5107,0;3.6573,-.169,0;3.6574,-.8382,0;-5.4951,6.7684,0;-4.6859,7.3559,0;-5.3842,7.4668,0;-5.606,6.0701,0;-5.0186,5.2608,0;-5.7169,5.3717,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-3.9875,7.245,0;-3.2892,7.1341,0;-3.1044,3.4899,0;-2.1044,3.4913,0;-3.1002,.4899,0;-2.1002,.4913,0;-2.1016,1.4913,0;-3.1016,1.4899,0;-1.7299,-2.5082,0;-2.0988,-.5087,0;-3.0988,-.5101,0;-4.2093,5.8483,0;
Duplicates	DB13760_p0_t1;DB13760_p7_t0;DB13760_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13760_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13760_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13760_p0_t1.sdf