CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00863_p0_t0 (990)

Formula C₁₃H₂₂N₄O₃S

MW 314.4

InChIKey VMXUWOKSQNHOCA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 2.6554

PSA 115.4

MR 84.4299

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.60057

PM7_Total_Energy_ev -3697.30577

PM7_Electronic_Energy_ev -27494.50917

PM7_Dipole_Debye 6.67985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 323.48

PM7_COSMO_Volue_cubic_ang 389.56

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 2.541397306904446

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

SMILES c1cc(oc1CN(C)C)CSCCNC(=C[N+](=O)[O-])NC

Canonical_SMILES CN/C(=C[N](=O)O)/NCCSCc1ccc(o1)CN(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

InChI_3D 1S/C13H23N4O3S/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,(H,18,19)/b13-9+

AuxInfo 1/0/N:7,8,9,1,2,12,13,10,5,11,3,4,6,14,15,16,17,18,19,20,21/E:(2,3)(18,19)/CRV:17.5/rA:43nCCCCCCCCCCCCCNNNN+O-OOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;w5;;;;s3;s4;;s12;s6s7;s6s12;s8s9s10;s5;s17;d17;s3s4;s11s13;s1;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.2315,3.7758,0;6.28,3.4681,0;5.7471,5.1161,0;-2.9517,.8996,0;-2.4172,2.5471,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;5.5378,4.1382,0;6.0707,2.4902,0;-2.2089,1.5691,0;7.9737,3.1056,0;8.9252,3.4133,0;7.7644,2.1277,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;7.3362,4.2647,0;6.236,5.0115,0;5.2582,5.2207,0;5.8517,5.605,0;-2.617,.5282,0;-3.2865,1.271,0;-3.3232,.5649,0;-2.9062,2.443,0;-1.9282,2.6513,0;-2.5213,3.0361,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;5.0621,3.9844,0;6.4418,2.1551,0;

Duplicates DB00863_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00863_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00863_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00863_p0_t0.sdf

Formula	C₁₃H₂₂N₄O₃S
MW	314.4
InChIKey	VMXUWOKSQNHOCA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	2.6554
PSA	115.4
MR	84.4299
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.60057
PM7_Total_Energy_ev	-3697.30577
PM7_Electronic_Energy_ev	-27494.50917
PM7_Dipole_Debye	6.67985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	323.48
PM7_COSMO_Volue_cubic_ang	389.56
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	2.541397306904446
OPENEYE_Name	(~{E})-~{N}1'-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-~{N}1-methyl-2-nitro-ethene-1,1-diamine
SMILES	c1cc(oc1CN(C)C)CSCCNC(=C[N+](=O)[O-])NC
Canonical_SMILES	CN/C(=C[N](=O)O)/NCCSCc1ccc(o1)CN(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
InChI_3D	1S/C13H23N4O3S/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,(H,18,19)/b13-9+
AuxInfo	1/0/N:7,8,9,1,2,12,13,10,5,11,3,4,6,14,15,16,17,18,19,20,21/E:(2,3)(18,19)/CRV:17.5/rA:43nCCCCCCCCCCCCCNNNN+O-OOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;w5;;;;s3;s4;;s12;s6s7;s6s12;s8s9s10;s5;s17;d17;s3s4;s11s13;s1;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.2315,3.7758,0;6.28,3.4681,0;5.7471,5.1161,0;-2.9517,.8996,0;-2.4172,2.5471,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;5.5378,4.1382,0;6.0707,2.4902,0;-2.2089,1.5691,0;7.9737,3.1056,0;8.9252,3.4133,0;7.7644,2.1277,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;7.3362,4.2647,0;6.236,5.0115,0;5.2582,5.2207,0;5.8517,5.605,0;-2.617,.5282,0;-3.2865,1.271,0;-3.3232,.5649,0;-2.9062,2.443,0;-1.9282,2.6513,0;-2.5213,3.0361,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;5.0621,3.9844,0;6.4418,2.1551,0;
Duplicates	DB00863_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00863_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00863_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00863_p0_t0.sdf