CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07431_p7 (6878)

Formula C₁₃H₁₆N₃O₂S

MW 278.35

InChIKey TXYKBKYDFZQOCB-VMYIZZMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 1.1425

PSA 106.24

MR 84.127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.20919

PM7_Total_Energy_ev -3131.87015

PM7_Electronic_Energy_ev -21979.20391

PM7_Dipole_Debye 13.09974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.774

PM7_LUMO_Energy_ev -4.061

PM7_COSMO_Area_square_ang 277.85

PM7_COSMO_Volue_cubic_ang 309.88

PM7_Electron_Affinity_ev 4.061

PM7_Ionization_Energy_ev 10.774

PM7_Energy_Gap_ev 6.713

PM7_Global_Hardness_ev 3.3565

PM7_Global_Softness_ev 0.29792939073439595

PM7_Chemical_Potential_ev -7.4175

PM7_Electronigativity_ev 7.4175

PM7_Back_Donation_Energy_ev -0.839125

PM7_Electrophilicity_ev 8.195934194845822

OPENEYE_Name [(3~{R})-9-methoxy-5-oxo-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-3-yl]methylammonium

SMILES c1cc2c(cc1OC)c3c(s2)C(=O)NC(CN3)C[NH3+]

Canonical_SMILES COc1cc2c3NC[C@H](NC(=O)c3sc2cc1)C[NH3+]

InChI 1/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/p+1/fC13H16N3O2S/h14,16H/q+1

InChI_3D 1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/p+1/t7-/m1/s1

AuxInfo 1/1/N:12,1,2,3,13,10,11,6,4,7,5,8,9,16,14,15,17,18,19/F:m/rA:35cCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;s8;;s10;;s11;s5s10;s9s11;s13;d9;s6s12;s7s8;s1;s2;s3;s10;s10;s11;s12;s12;s12;s13;s13;s14;s15;s16;s16;s16;/rC:;-.5,.866,0;1.5,.866,0;1,1.7321,0;1.309,2.6831,0;1,0,0;0,1.7321,0;.5,3.2709,0;.4551,4.2699,0;2.666,3.8687,0;2.1921,4.7493,0;1,-1.7321,0;2.1136,6.4975,0;2.273,2.9491,0;1.2082,4.9278,0;2.0688,7.4965,0;-.4644,4.6629,0;1.5,-.866,0;-.309,2.6831,0;-.25,-.433,0;-1,.866,0;2,.866,0;3.0425,4.1976,0;3.0705,3.5748,0;2.6741,4.8823,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;1.6141,6.4751,0;2.6131,6.5199,0;2.6019,2.5726,0;1.0752,5.4098,0;1.5693,7.4741,0;2.5683,7.5189,0;2.0463,7.996,0;

Duplicates DB07431_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07431_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07431_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07431_p7.sdf

Formula	C₁₃H₁₆N₃O₂S
MW	278.35
InChIKey	TXYKBKYDFZQOCB-VMYIZZMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	1.1425
PSA	106.24
MR	84.127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.20919
PM7_Total_Energy_ev	-3131.87015
PM7_Electronic_Energy_ev	-21979.20391
PM7_Dipole_Debye	13.09974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.774
PM7_LUMO_Energy_ev	-4.061
PM7_COSMO_Area_square_ang	277.85
PM7_COSMO_Volue_cubic_ang	309.88
PM7_Electron_Affinity_ev	4.061
PM7_Ionization_Energy_ev	10.774
PM7_Energy_Gap_ev	6.713
PM7_Global_Hardness_ev	3.3565
PM7_Global_Softness_ev	0.29792939073439595
PM7_Chemical_Potential_ev	-7.4175
PM7_Electronigativity_ev	7.4175
PM7_Back_Donation_Energy_ev	-0.839125
PM7_Electrophilicity_ev	8.195934194845822
OPENEYE_Name	[(3~{R})-9-methoxy-5-oxo-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-3-yl]methylammonium
SMILES	c1cc2c(cc1OC)c3c(s2)C(=O)NC(CN3)C[NH3+]
Canonical_SMILES	COc1cc2c3NC[C@H](NC(=O)c3sc2cc1)C[NH3+]
InChI	1/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/p+1/fC13H16N3O2S/h14,16H/q+1
InChI_3D	1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/p+1/t7-/m1/s1
AuxInfo	1/1/N:12,1,2,3,13,10,11,6,4,7,5,8,9,16,14,15,17,18,19/F:m/rA:35cCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;s8;;s10;;s11;s5s10;s9s11;s13;d9;s6s12;s7s8;s1;s2;s3;s10;s10;s11;s12;s12;s12;s13;s13;s14;s15;s16;s16;s16;/rC:;-.5,.866,0;1.5,.866,0;1,1.7321,0;1.309,2.6831,0;1,0,0;0,1.7321,0;.5,3.2709,0;.4551,4.2699,0;2.666,3.8687,0;2.1921,4.7493,0;1,-1.7321,0;2.1136,6.4975,0;2.273,2.9491,0;1.2082,4.9278,0;2.0688,7.4965,0;-.4644,4.6629,0;1.5,-.866,0;-.309,2.6831,0;-.25,-.433,0;-1,.866,0;2,.866,0;3.0425,4.1976,0;3.0705,3.5748,0;2.6741,4.8823,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;1.6141,6.4751,0;2.6131,6.5199,0;2.6019,2.5726,0;1.0752,5.4098,0;1.5693,7.4741,0;2.5683,7.5189,0;2.0463,7.996,0;
Duplicates	DB07431_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07431_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07431_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07431_p7.sdf