CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188530_s0_p0 (102835)

Formula C₁₀H₁₄N₂OS

MW 210.29

InChIKey JIIBOYBTIWHZFJ-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 2.1504

PSA 75.85

MR 62.6094

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.4081

PM7_Total_Energy_ev -2261.14784

PM7_Electronic_Energy_ev -13859.7341

PM7_Dipole_Debye 1.9566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 235.16

PM7_COSMO_Volue_cubic_ang 248.8

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 2.91642983941789

OPENEYE_Name (3~{S})-3-propyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

SMILES c1csc2c1OCC(N=C2N)CCC

Canonical_SMILES CCC[C@H]1COc2c(C(=N1)N)scc2

InChI 1/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/f/h11H2

InChI_3D 1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1

AuxInfo 1/1/N:8,10,9,1,2,6,7,3,4,5,12,11,13,14/F:m/rA:28cCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;;s6;;s7;s8s9;d5s7;s5;s3s6;s2s4;s1;s2;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;/rC:3.1582,.8139,0;3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;1.4131,-1.1217,0;.4318,.9084,0;;-2.344,-1.8723,0;-.7813,-.6241,0;-1.5627,-1.2482,0;.434,-.9043,0;1.6395,-2.0957,0;1.4123,1.1345,0;3.15,-.8066,0;3.315,1.2887,0;4.2428,-.0017,0;-.0561,1.0176,0;.4302,1.4084,0;-.3918,.3106,0;-2.6561,-1.4817,0;-2.0319,-2.263,0;-2.7347,-2.1844,0;-.4693,-1.0148,0;-1.0934,-.2334,0;-1.2506,-1.6389,0;-1.8747,-.8576,0;2.1179,-2.2412,0;1.2744,-2.4373,0;

Duplicates ChEBI188530_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188530_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188530_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188530_s0_p0.sdf

Formula	C₁₀H₁₄N₂OS
MW	210.29
InChIKey	JIIBOYBTIWHZFJ-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	2.1504
PSA	75.85
MR	62.6094
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.4081
PM7_Total_Energy_ev	-2261.14784
PM7_Electronic_Energy_ev	-13859.7341
PM7_Dipole_Debye	1.9566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	235.16
PM7_COSMO_Volue_cubic_ang	248.8
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	2.91642983941789
OPENEYE_Name	(3~{S})-3-propyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
SMILES	c1csc2c1OCC(N=C2N)CCC
Canonical_SMILES	CCC[C@H]1COc2c(C(=N1)N)scc2
InChI	1/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/f/h11H2
InChI_3D	1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1
AuxInfo	1/1/N:8,10,9,1,2,6,7,3,4,5,12,11,13,14/F:m/rA:28cCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;;s6;;s7;s8s9;d5s7;s5;s3s6;s2s4;s1;s2;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;/rC:3.1582,.8139,0;3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;1.4131,-1.1217,0;.4318,.9084,0;;-2.344,-1.8723,0;-.7813,-.6241,0;-1.5627,-1.2482,0;.434,-.9043,0;1.6395,-2.0957,0;1.4123,1.1345,0;3.15,-.8066,0;3.315,1.2887,0;4.2428,-.0017,0;-.0561,1.0176,0;.4302,1.4084,0;-.3918,.3106,0;-2.6561,-1.4817,0;-2.0319,-2.263,0;-2.7347,-2.1844,0;-.4693,-1.0148,0;-1.0934,-.2334,0;-1.2506,-1.6389,0;-1.8747,-.8576,0;2.1179,-2.2412,0;1.2744,-2.4373,0;
Duplicates	ChEBI188530_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188530_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188530_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188530_s0_p0.sdf