CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38951_s0 (12564)

Formula C₁₃H₂₃N₂O₃PS

MW 318.37

InChIKey AWYOMXWDGWUJHS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 4.4895

PSA 95.37

MR 84.76

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.62353

PM7_Total_Energy_ev -3520.4794

PM7_Electronic_Energy_ev -25129.4825

PM7_Dipole_Debye 4.11247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 344.33

PM7_COSMO_Volue_cubic_ang 388.82

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -5.031

PM7_Electronigativity_ev 5.031

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 3.248326617043121

OPENEYE_Name (2-~{tert}-butylpyrimidin-5-yl)oxy-ethoxy-isopropoxy-thioxo-$l^{5}-phosphane

SMILES c1c(cnc(n1)C(C)(C)C)OP(=S)(OCC)OC(C)C

Canonical_SMILES CCO[P@](=S)(Oc1cnc(nc1)C(C)(C)C)OC(C)C

InChI 1/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3

InChI_3D 1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3/t19-/m1/s1

AuxInfo 1/0/N:5,6,7,8,9,10,11,1,2,12,3,4,13,14,15,17,18,16,19,20/E:(2,3)(4,5,6)(8,9)(14,15)/rA:43cCCCCCCCCCCCCCNNOOOPSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;;;;;;s5;s6s7;s4s8s9s10;s1d4;d2s4;s3;s11;s12;s16s17s18;d19;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:0,1.0051,0;.8674,-.4976,0;;1.7348,1.0051,0;-.8598,-4.5012,0;-2.8653,-.504,0;-2.8626,-2.504,0;2.1048,2.3701,0;3.0998,.6351,0;3.4697,2.0001,0;-.8612,-3.5012,0;-2.8639,-1.504,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8626,-2.5012,0;-1.8639,-1.5026,0;-.864,-1.5012,0;.136,-1.4998,0;-.4337,1.2538,0;.8674,-.9976,0;-.3598,-4.5005,0;-1.3598,-4.5019,0;-.8591,-5.0012,0;-2.3653,-.5033,0;-3.3653,-.5047,0;-2.866,-.004,0;-2.3626,-2.5033,0;-3.3626,-2.5047,0;-2.8619,-3.004,0;1.671,2.1213,0;2.5385,2.6188,0;1.856,2.8038,0;3.5335,.8839,0;2.666,.3864,0;3.3485,.2014,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;-1.3612,-3.5019,0;-.3612,-3.5005,0;-3.3639,-1.5047,0;

Duplicates ChEBI38951_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38951_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38951_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38951_s0.sdf

Formula	C₁₃H₂₃N₂O₃PS
MW	318.37
InChIKey	AWYOMXWDGWUJHS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	4.4895
PSA	95.37
MR	84.76
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.62353
PM7_Total_Energy_ev	-3520.4794
PM7_Electronic_Energy_ev	-25129.4825
PM7_Dipole_Debye	4.11247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	344.33
PM7_COSMO_Volue_cubic_ang	388.82
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-5.031
PM7_Electronigativity_ev	5.031
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	3.248326617043121
OPENEYE_Name	(2-~{tert}-butylpyrimidin-5-yl)oxy-ethoxy-isopropoxy-thioxo-$l^{5}-phosphane
SMILES	c1c(cnc(n1)C(C)(C)C)OP(=S)(OCC)OC(C)C
Canonical_SMILES	CCO[P@](=S)(Oc1cnc(nc1)C(C)(C)C)OC(C)C
InChI	1/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3
InChI_3D	1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3/t19-/m1/s1
AuxInfo	1/0/N:5,6,7,8,9,10,11,1,2,12,3,4,13,14,15,17,18,16,19,20/E:(2,3)(4,5,6)(8,9)(14,15)/rA:43cCCCCCCCCCCCCCNNOOOPSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;;;;;;s5;s6s7;s4s8s9s10;s1d4;d2s4;s3;s11;s12;s16s17s18;d19;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:0,1.0051,0;.8674,-.4976,0;;1.7348,1.0051,0;-.8598,-4.5012,0;-2.8653,-.504,0;-2.8626,-2.504,0;2.1048,2.3701,0;3.0998,.6351,0;3.4697,2.0001,0;-.8612,-3.5012,0;-2.8639,-1.504,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8626,-2.5012,0;-1.8639,-1.5026,0;-.864,-1.5012,0;.136,-1.4998,0;-.4337,1.2538,0;.8674,-.9976,0;-.3598,-4.5005,0;-1.3598,-4.5019,0;-.8591,-5.0012,0;-2.3653,-.5033,0;-3.3653,-.5047,0;-2.866,-.004,0;-2.3626,-2.5033,0;-3.3626,-2.5047,0;-2.8619,-3.004,0;1.671,2.1213,0;2.5385,2.6188,0;1.856,2.8038,0;3.5335,.8839,0;2.666,.3864,0;3.3485,.2014,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;-1.3612,-3.5019,0;-.3612,-3.5005,0;-3.3639,-1.5047,0;
Duplicates	ChEBI38951_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38951_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38951_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38951_s0.sdf