CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00585_p0_t1 (641)

Formula C₁₂H₂₃N₅O₂S₂

MW 333.47

InChIKey SGXXNSQHWDMGGP-IXPSCITHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP -0.2067

PSA 145.33

MR 91.9318

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 398.73764

PM7_Total_Energy_ev -3640.094

PM7_Electronic_Energy_ev -25514.08354

PM7_Dipole_Debye 20.08668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.86

PM7_LUMO_Energy_ev -6.733

PM7_COSMO_Area_square_ang 365.33

PM7_COSMO_Volue_cubic_ang 399.18

PM7_Electron_Affinity_ev 6.733

PM7_Ionization_Energy_ev 14.86

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -10.7965

PM7_Electronigativity_ev 10.7965

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 14.342858650178417

OPENEYE_Name dimethyl-[[4-[2-[[(~{E})-1-(methylamino)-2-nitro-vinyl]ammonio]ethylsulfanylmethyl]thiazol-2-yl]methyl]ammonium

SMILES c1c(nc(s1)C[NH+](C)C)CSCC[NH2+]C(=CN(=O)=O)NC

Canonical_SMILES CN/C(=CN(=O)=O)/[NH2+]CCSCc1csc(n1)C[NH+](C)C

InChI 1/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/p+2/fC12H23N5O2S2/h14,16H/q+2

InChI_3D 1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/p+2/b11-6+

AuxInfo 1/1/N:6,7,8,11,12,4,10,9,1,2,5,3,14,16,13,17,15,18,19,21,20/E:(2,3)(18,19)/F:m/E:m/CRV:17.5/rA:44nCCCCCCCCCCCCNNNN+N+OOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;;;;s2;s3;;s11;s2d3;s5s6;s4;s5s11;s7s8s10;d15;d15;s1s3;s9s12;s1;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s16;s16;s17;/rC:-.3065,.9519,0;;1.3131,.9519,0;-3.1276,-5.7635,0;-3.5332,-4.8494,0;-5.1164,-5.5518,0;3.5238,.6159,0;2.9083,2.5189,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;1.0014,0,0;-4.5275,-4.7436,0;-2.1332,-5.8693,0;-2.9443,-4.0412,0;3.216,1.5674,0;-1.5444,-5.0611,0;-1.7277,-6.7834,0;.5007,1.5426,0;-1.1777,-1.6165,0;-.7821,1.1062,0;-3.4221,-6.1676,0;-4.7123,-5.8462,0;-5.5205,-5.2574,0;-5.4108,-5.9559,0;3.0481,.4621,0;3.9995,.7698,0;3.6777,.1402,0;3.384,2.6728,0;2.4325,2.365,0;2.7544,2.9946,0;-.1847,-1.1027,0;-.993,-.5138,0;2.4184,.7839,0;2.1107,1.7354,0;-1.9513,-3.5274,0;-2.7596,-2.9385,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-4.7303,-4.2865,0;-3.3484,-3.7468,0;-2.5402,-4.3356,0;3.6918,1.7213,0;

Duplicates DB00585_p0_t1;DB00585_p7_t0;DB00585_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00585_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00585_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00585_p0_t1.sdf

Formula	C₁₂H₂₃N₅O₂S₂
MW	333.47
InChIKey	SGXXNSQHWDMGGP-IXPSCITHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	-0.2067
PSA	145.33
MR	91.9318
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	398.73764
PM7_Total_Energy_ev	-3640.094
PM7_Electronic_Energy_ev	-25514.08354
PM7_Dipole_Debye	20.08668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.86
PM7_LUMO_Energy_ev	-6.733
PM7_COSMO_Area_square_ang	365.33
PM7_COSMO_Volue_cubic_ang	399.18
PM7_Electron_Affinity_ev	6.733
PM7_Ionization_Energy_ev	14.86
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-10.7965
PM7_Electronigativity_ev	10.7965
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	14.342858650178417
OPENEYE_Name	dimethyl-[[4-[2-[[(~{E})-1-(methylamino)-2-nitro-vinyl]ammonio]ethylsulfanylmethyl]thiazol-2-yl]methyl]ammonium
SMILES	c1c(nc(s1)C[NH+](C)C)CSCC[NH2+]C(=CN(=O)=O)NC
Canonical_SMILES	CN/C(=CN(=O)=O)/[NH2+]CCSCc1csc(n1)C[NH+](C)C
InChI	1/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/p+2/fC12H23N5O2S2/h14,16H/q+2
InChI_3D	1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/p+2/b11-6+
AuxInfo	1/1/N:6,7,8,11,12,4,10,9,1,2,5,3,14,16,13,17,15,18,19,21,20/E:(2,3)(18,19)/F:m/E:m/CRV:17.5/rA:44nCCCCCCCCCCCCNNNN+N+OOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;;;;s2;s3;;s11;s2d3;s5s6;s4;s5s11;s7s8s10;d15;d15;s1s3;s9s12;s1;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s16;s16;s17;/rC:-.3065,.9519,0;;1.3131,.9519,0;-3.1276,-5.7635,0;-3.5332,-4.8494,0;-5.1164,-5.5518,0;3.5238,.6159,0;2.9083,2.5189,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;1.0014,0,0;-4.5275,-4.7436,0;-2.1332,-5.8693,0;-2.9443,-4.0412,0;3.216,1.5674,0;-1.5444,-5.0611,0;-1.7277,-6.7834,0;.5007,1.5426,0;-1.1777,-1.6165,0;-.7821,1.1062,0;-3.4221,-6.1676,0;-4.7123,-5.8462,0;-5.5205,-5.2574,0;-5.4108,-5.9559,0;3.0481,.4621,0;3.9995,.7698,0;3.6777,.1402,0;3.384,2.6728,0;2.4325,2.365,0;2.7544,2.9946,0;-.1847,-1.1027,0;-.993,-.5138,0;2.4184,.7839,0;2.1107,1.7354,0;-1.9513,-3.5274,0;-2.7596,-2.9385,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-4.7303,-4.2865,0;-3.3484,-3.7468,0;-2.5402,-4.3356,0;3.6918,1.7213,0;
Duplicates	DB00585_p0_t1;DB00585_p7_t0;DB00585_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00585_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00585_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00585_p0_t1.sdf