CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00585_p0_t0 (640)

Formula C₁₂H₂₁N₅O₂S₂

MW 331.45

InChIKey SGXXNSQHWDMGGP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 2.5189

PSA 143.39

MR 87.8359

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.84359

PM7_Total_Energy_ev -3628.94243

PM7_Electronic_Energy_ev -25793.9891

PM7_Dipole_Debye 8.53938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 351.34

PM7_COSMO_Volue_cubic_ang 396.39

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.0978261506798055

OPENEYE_Name (~{E})-~{N}1'-[2-[[2-[(dimethylamino)methyl]thiazol-4-yl]methylsulfanyl]ethyl]-~{N}1-methyl-2-nitro-ethene-1,1-diamine

SMILES c1c(nc(s1)CN(C)C)CSCCNC(=C[N+](=O)[O-])NC

Canonical_SMILES CN/C(=C[N](=O)O)/NCCSCc1csc(n1)CN(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

InChI_3D 1S/C12H22N5O2S2/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,(H,18,19)/b11-6+

AuxInfo 1/0/N:6,7,8,11,12,4,10,9,1,2,5,3,14,15,13,16,17,18,19,21,20/E:(2,3)(18,19)/CRV:17.5/rA:42nCCCCCCCCCCCCNNNNN+O-OSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;;;;s2;s3;;s11;s2d3;s5s6;s5s11;s7s8s10;s4;s17;d17;s1s3;s9s12;s1;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;/rC:-.3065,.9519,0;;1.3131,.9519,0;-3.1276,-5.7635,0;-2.5388,-4.9553,0;-1.1389,-5.9752,0;3.9583,.8973,0;3.4252,2.5453,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;1.0014,0,0;-1.5444,-5.0611,0;-2.9443,-4.0412,0;3.216,1.5674,0;-4.122,-5.6577,0;-4.7109,-6.4659,0;-4.5275,-4.7436,0;.5007,1.5426,0;-1.1777,-1.6165,0;-.7821,1.1062,0;-2.9249,-6.2205,0;-1.5959,-6.178,0;-.6818,-5.7724,0;-.9361,-6.4322,0;3.6232,.5262,0;4.2933,1.2684,0;4.3294,.5622,0;3.9142,2.4407,0;2.9363,2.6499,0;3.5298,3.0342,0;-.993,-.5138,0;-.1847,-1.1027,0;2.4184,.7839,0;2.1107,1.7354,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;-1.3625,-2.7191,0;-2.1707,-2.1303,0;-1.25,-4.657,0;-3.4415,-3.9883,0;

Duplicates DB00585_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00585_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00585_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00585_p0_t0.sdf

Formula	C₁₂H₂₁N₅O₂S₂
MW	331.45
InChIKey	SGXXNSQHWDMGGP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	2.5189
PSA	143.39
MR	87.8359
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.84359
PM7_Total_Energy_ev	-3628.94243
PM7_Electronic_Energy_ev	-25793.9891
PM7_Dipole_Debye	8.53938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	351.34
PM7_COSMO_Volue_cubic_ang	396.39
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.0978261506798055
OPENEYE_Name	(~{E})-~{N}1'-[2-[[2-[(dimethylamino)methyl]thiazol-4-yl]methylsulfanyl]ethyl]-~{N}1-methyl-2-nitro-ethene-1,1-diamine
SMILES	c1c(nc(s1)CN(C)C)CSCCNC(=C[N+](=O)[O-])NC
Canonical_SMILES	CN/C(=C[N](=O)O)/NCCSCc1csc(n1)CN(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
InChI_3D	1S/C12H22N5O2S2/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,(H,18,19)/b11-6+
AuxInfo	1/0/N:6,7,8,11,12,4,10,9,1,2,5,3,14,15,13,16,17,18,19,21,20/E:(2,3)(18,19)/CRV:17.5/rA:42nCCCCCCCCCCCCNNNNN+O-OSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;;;;s2;s3;;s11;s2d3;s5s6;s5s11;s7s8s10;s4;s17;d17;s1s3;s9s12;s1;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;/rC:-.3065,.9519,0;;1.3131,.9519,0;-3.1276,-5.7635,0;-2.5388,-4.9553,0;-1.1389,-5.9752,0;3.9583,.8973,0;3.4252,2.5453,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;1.0014,0,0;-1.5444,-5.0611,0;-2.9443,-4.0412,0;3.216,1.5674,0;-4.122,-5.6577,0;-4.7109,-6.4659,0;-4.5275,-4.7436,0;.5007,1.5426,0;-1.1777,-1.6165,0;-.7821,1.1062,0;-2.9249,-6.2205,0;-1.5959,-6.178,0;-.6818,-5.7724,0;-.9361,-6.4322,0;3.6232,.5262,0;4.2933,1.2684,0;4.3294,.5622,0;3.9142,2.4407,0;2.9363,2.6499,0;3.5298,3.0342,0;-.993,-.5138,0;-.1847,-1.1027,0;2.4184,.7839,0;2.1107,1.7354,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;-1.3625,-2.7191,0;-2.1707,-2.1303,0;-1.25,-4.657,0;-3.4415,-3.9883,0;
Duplicates	DB00585_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00585_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00585_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00585_p0_t0.sdf