CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32179_m2_p0 (10096)

Formula C₁₀H₁₅N₃S

MW 209.31

InChIKey DHSSDEDRBUKTQY-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.831

PSA 70.39

MR 64.7084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.75253

PM7_Total_Energy_ev -2165.10045

PM7_Electronic_Energy_ev -13584.18503

PM7_Dipole_Debye 2.26327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.308

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 240.25

PM7_COSMO_Volue_cubic_ang 257.87

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 8.308

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -4.4

PM7_Electronigativity_ev 4.4

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 2.4769703172978508

OPENEYE_Name (6~{R})-6-allyl-4,5,7,8-tetrahydrothiazolo[4,5-d]azepin-2-amine

SMILES c12c(sc(n1)N)CCN(CC2)CC=C

Canonical_SMILES C=CCN1CCc2c(CC1)nc(s2)N

InChI 1/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)/f/h11H2

InChI_3D 1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)

AuxInfo 1/1/N:4,5,6,7,10,8,9,1,2,3,13,11,12,14/F:m/rA:29cCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2;s6;s7;s5;s1d3;s8s9s10;s3;s2s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;/rC:2.1989,-.4923,0;2.2003,.5077,0;3.7428,.0008,0;-2.5016,.8614,0;-2,-.0037,0;1.4131,-1.1217,0;1.4123,1.1345,0;.434,-.9043,0;.4318,.9084,0;-1,-.0019,0;3.15,-.8066,0;;4.7428,-.0042,0;3.1582,.8139,0;-2.2524,1.2948,0;-3.0016,.8604,0;-2.2492,-.4372,0;1.8051,-1.4321,0;1.1983,-1.5732,0;1.1945,1.5846,0;1.8027,1.4469,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.0561,1.0176,0;.4302,1.4084,0;-1.0009,.4981,0;-.9991,-.5019,0;4.9949,.4276,0;4.9906,-.4384,0;

Duplicates ChEBI32179_m2_p0;ChEBI93327_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32179_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32179_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32179_m2_p0.sdf

Formula	C₁₀H₁₅N₃S
MW	209.31
InChIKey	DHSSDEDRBUKTQY-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.831
PSA	70.39
MR	64.7084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.75253
PM7_Total_Energy_ev	-2165.10045
PM7_Electronic_Energy_ev	-13584.18503
PM7_Dipole_Debye	2.26327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.308
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	240.25
PM7_COSMO_Volue_cubic_ang	257.87
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	8.308
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-4.4
PM7_Electronigativity_ev	4.4
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	2.4769703172978508
OPENEYE_Name	(6~{R})-6-allyl-4,5,7,8-tetrahydrothiazolo[4,5-d]azepin-2-amine
SMILES	c12c(sc(n1)N)CCN(CC2)CC=C
Canonical_SMILES	C=CCN1CCc2c(CC1)nc(s2)N
InChI	1/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)/f/h11H2
InChI_3D	1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)
AuxInfo	1/1/N:4,5,6,7,10,8,9,1,2,3,13,11,12,14/F:m/rA:29cCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2;s6;s7;s5;s1d3;s8s9s10;s3;s2s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;/rC:2.1989,-.4923,0;2.2003,.5077,0;3.7428,.0008,0;-2.5016,.8614,0;-2,-.0037,0;1.4131,-1.1217,0;1.4123,1.1345,0;.434,-.9043,0;.4318,.9084,0;-1,-.0019,0;3.15,-.8066,0;;4.7428,-.0042,0;3.1582,.8139,0;-2.2524,1.2948,0;-3.0016,.8604,0;-2.2492,-.4372,0;1.8051,-1.4321,0;1.1983,-1.5732,0;1.1945,1.5846,0;1.8027,1.4469,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.0561,1.0176,0;.4302,1.4084,0;-1.0009,.4981,0;-.9991,-.5019,0;4.9949,.4276,0;4.9906,-.4384,0;
Duplicates	ChEBI32179_m2_p0;ChEBI93327_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32179_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32179_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32179_m2_p0.sdf