CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00863_p0_t1 (991)

Formula C₁₃H₂₄N₄O₃S

MW 316.42

InChIKey VMXUWOKSQNHOCA-HHLUEDTGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP -0.0702

PSA 117.34

MR 88.5258

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 357.46332

PM7_Total_Energy_ev -3708.23231

PM7_Electronic_Energy_ev -25842.57546

PM7_Dipole_Debye 21.46927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.025

PM7_LUMO_Energy_ev -6.681

PM7_COSMO_Area_square_ang 357.39

PM7_COSMO_Volue_cubic_ang 389.86

PM7_Electron_Affinity_ev 6.681

PM7_Ionization_Energy_ev 15.025

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -10.853

PM7_Electronigativity_ev 10.853

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 14.116444031639501

OPENEYE_Name dimethyl-[[5-[2-[[(~{E})-1-(methylamino)-2-nitro-vinyl]ammonio]ethylsulfanylmethyl]-2-furyl]methyl]ammonium

SMILES c1cc(oc1C[NH+](C)C)CSCC[NH2+]C(=CN(=O)=O)NC

Canonical_SMILES CN/C(=CN(=O)=O)/[NH2+]CCSCc1ccc(o1)C[NH+](C)C

InChI 1/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/p+2/fC13H24N4O3S/h15-16H/q+2

InChI_3D 1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/p+2/b13-9+

AuxInfo 1/1/N:7,8,9,1,2,12,13,10,5,11,3,4,6,14,16,17,15,18,19,20,21/E:(2,3)(18,19)/F:m/E:m/CRV:17.5/rA:45nCCCCCCCCCCCCCNNN+N+OOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;w5;;;;s3;s4;;s12;s6s7;s5;s6s12;s8s9s10;d15;d15;s3s4;s11s13;s1;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.2315,3.7758,0;7.0222,2.7979,0;8.7159,2.4354,0;-2.5175,.6179,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;7.7644,2.1277,0;6.4893,4.4459,0;6.0707,2.4902,0;-2.2089,1.5691,0;5.5378,4.1382,0;6.6986,5.4238,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;7.7073,3.9296,0;8.5621,2.9112,0;8.8698,1.9597,0;9.1917,2.5893,0;-2.0419,.4636,0;-2.9931,.7722,0;-2.6718,.1423,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;4.9654,2.6583,0;5.2731,1.7068,0;4.3216,1.3991,0;4.0139,2.3506,0;7.6598,1.6388,0;6.2246,2.0145,0;5.9169,2.966,0;-2.0546,2.0446,0;

Duplicates DB00863_p0_t1;DB00863_p7_t0;DB00863_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00863_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00863_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00863_p0_t1.sdf

Formula	C₁₃H₂₄N₄O₃S
MW	316.42
InChIKey	VMXUWOKSQNHOCA-HHLUEDTGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	-0.0702
PSA	117.34
MR	88.5258
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	357.46332
PM7_Total_Energy_ev	-3708.23231
PM7_Electronic_Energy_ev	-25842.57546
PM7_Dipole_Debye	21.46927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.025
PM7_LUMO_Energy_ev	-6.681
PM7_COSMO_Area_square_ang	357.39
PM7_COSMO_Volue_cubic_ang	389.86
PM7_Electron_Affinity_ev	6.681
PM7_Ionization_Energy_ev	15.025
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-10.853
PM7_Electronigativity_ev	10.853
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	14.116444031639501
OPENEYE_Name	dimethyl-[[5-[2-[[(~{E})-1-(methylamino)-2-nitro-vinyl]ammonio]ethylsulfanylmethyl]-2-furyl]methyl]ammonium
SMILES	c1cc(oc1C[NH+](C)C)CSCC[NH2+]C(=CN(=O)=O)NC
Canonical_SMILES	CN/C(=CN(=O)=O)/[NH2+]CCSCc1ccc(o1)C[NH+](C)C
InChI	1/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/p+2/fC13H24N4O3S/h15-16H/q+2
InChI_3D	1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/p+2/b13-9+
AuxInfo	1/1/N:7,8,9,1,2,12,13,10,5,11,3,4,6,14,16,17,15,18,19,20,21/E:(2,3)(18,19)/F:m/E:m/CRV:17.5/rA:45nCCCCCCCCCCCCCNNN+N+OOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;w5;;;;s3;s4;;s12;s6s7;s5;s6s12;s8s9s10;d15;d15;s3s4;s11s13;s1;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.2315,3.7758,0;7.0222,2.7979,0;8.7159,2.4354,0;-2.5175,.6179,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;7.7644,2.1277,0;6.4893,4.4459,0;6.0707,2.4902,0;-2.2089,1.5691,0;5.5378,4.1382,0;6.6986,5.4238,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;7.7073,3.9296,0;8.5621,2.9112,0;8.8698,1.9597,0;9.1917,2.5893,0;-2.0419,.4636,0;-2.9931,.7722,0;-2.6718,.1423,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;4.9654,2.6583,0;5.2731,1.7068,0;4.3216,1.3991,0;4.0139,2.3506,0;7.6598,1.6388,0;6.2246,2.0145,0;5.9169,2.966,0;-2.0546,2.0446,0;
Duplicates	DB00863_p0_t1;DB00863_p7_t0;DB00863_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00863_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00863_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00863_p0_t1.sdf