CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08776 (8407)

Formula C₉H₁₁N₃O₂S

MW 225.26

InChIKey OYHOEDBNAJPFKK-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 1.1793

PSA 99.33

MR 60.9969

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.94018

PM7_Total_Energy_ev -2580.0555

PM7_Electronic_Energy_ev -15044.12671

PM7_Dipole_Debye 0.95497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 234.91

PM7_COSMO_Volue_cubic_ang 246.53

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 3.2306641519891612

OPENEYE_Name ~{N}-(4-oxo-5,6,7,8-tetrahydrothiazolo[5,4-c]azepin-2-yl)acetamide

SMILES c12c(nc(s1)NC(=O)C)CCCNC2=O

Canonical_SMILES CC(=O)Nc1nc2c(s1)C(=O)NCCC2

InChI 1/C9H11N3O2S/c1-5(13)11-9-12-6-3-2-4-10-8(14)7(6)15-9/h2-4H2,1H3,(H,10,14)(H,11,12,13)/f/h10-11H

InChI_3D 1S/C9H11N3O2S/c1-5(13)11-9-12-6-3-2-4-10-8(14)7(6)15-9/h2-4H2,1H3,(H,10,14)(H,11,12,13)

AuxInfo 1/1/N:9,7,6,8,5,2,1,4,3,11,12,10,14,13,15/F:m/rA:26nCCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;;s1;;s2;s6;s7;s5;s2d3;s4s8;s3s5;d4;d5;s1s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;/rC:2.1989,-.4923,0;2.2003,.5077,0;3.7428,.0008,0;1.4131,-1.1217,0;5.2385,-.8727,0;1.4123,1.1345,0;.4318,.9084,0;;4.7342,-1.7362,0;3.1582,.8139,0;.434,-.9043,0;4.7428,-.0042,0;1.6395,-2.0957,0;6.2385,-.8777,0;3.15,-.8066,0;1.1945,1.5846,0;1.8027,1.4469,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;5.1659,-1.9884,0;4.3024,-1.4841,0;4.482,-2.168,0;.1231,-1.2959,0;4.9949,.4276,0;

Duplicates DB08776

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08776.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08776.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08776.sdf

Formula	C₉H₁₁N₃O₂S
MW	225.26
InChIKey	OYHOEDBNAJPFKK-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	1.1793
PSA	99.33
MR	60.9969
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.94018
PM7_Total_Energy_ev	-2580.0555
PM7_Electronic_Energy_ev	-15044.12671
PM7_Dipole_Debye	0.95497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	234.91
PM7_COSMO_Volue_cubic_ang	246.53
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	3.2306641519891612
OPENEYE_Name	~{N}-(4-oxo-5,6,7,8-tetrahydrothiazolo[5,4-c]azepin-2-yl)acetamide
SMILES	c12c(nc(s1)NC(=O)C)CCCNC2=O
Canonical_SMILES	CC(=O)Nc1nc2c(s1)C(=O)NCCC2
InChI	1/C9H11N3O2S/c1-5(13)11-9-12-6-3-2-4-10-8(14)7(6)15-9/h2-4H2,1H3,(H,10,14)(H,11,12,13)/f/h10-11H
InChI_3D	1S/C9H11N3O2S/c1-5(13)11-9-12-6-3-2-4-10-8(14)7(6)15-9/h2-4H2,1H3,(H,10,14)(H,11,12,13)
AuxInfo	1/1/N:9,7,6,8,5,2,1,4,3,11,12,10,14,13,15/F:m/rA:26nCCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;;s1;;s2;s6;s7;s5;s2d3;s4s8;s3s5;d4;d5;s1s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;/rC:2.1989,-.4923,0;2.2003,.5077,0;3.7428,.0008,0;1.4131,-1.1217,0;5.2385,-.8727,0;1.4123,1.1345,0;.4318,.9084,0;;4.7342,-1.7362,0;3.1582,.8139,0;.434,-.9043,0;4.7428,-.0042,0;1.6395,-2.0957,0;6.2385,-.8777,0;3.15,-.8066,0;1.1945,1.5846,0;1.8027,1.4469,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;5.1659,-1.9884,0;4.3024,-1.4841,0;4.482,-2.168,0;.1231,-1.2959,0;4.9949,.4276,0;
Duplicates	DB08776
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08776.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08776.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08776.sdf