CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34682 (11165)

Formula C₁₂H₂₁N₂O₃PS

MW 304.34

InChIKey FHIVAFMUCKRCQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

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 2.11

logP 4.2353

PSA 95.37

MR 80.229

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.85926

PM7_Total_Energy_ev -3370.94047

PM7_Electronic_Energy_ev -23584.23516

PM7_Dipole_Debye 3.08606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 327.94

PM7_COSMO_Volue_cubic_ang 369.47

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 2.922910146539317

OPENEYE_Name diethoxy-(2-isopropyl-6-methyl-pyrimidin-4-yl)oxy-thioxo-$l^{5}-phosphane

SMILES c1c(nc(nc1OP(=S)(OCC)OCC)C(C)C)C

Canonical_SMILES CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC

InChI 1/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

InChI_3D 1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

AuxInfo 1/0/N:6,7,8,9,5,10,11,1,12,2,3,4,13,14,16,17,15,18,19/E:(1,2)(3,4)(6,7)(15,16)/rA:40nCCCCCCCCCCCCNNOOOPSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;;s6;s7;s4s8s9;s2d4;d3s4;s3;s10;s11;s15s16s17;d18;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;1.8674,-3.2297,0;-2.5967,-3.4976,0;2.1048,2.3701,0;3.0998,.6351,0;1.0014,-3.7297,0;-1.7307,-2.9976,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;.5014,-2.8636,0;-.8647,-2.4976,0;.0014,-1.9976,0;-.4986,-1.1316,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.1174,-3.6627,0;1.6174,-2.7966,0;2.3004,-2.9797,0;-2.8467,-3.0646,0;-2.3467,-3.9306,0;-3.0297,-3.7476,0;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;.5684,-3.9797,0;1.2514,-4.1627,0;-1.4807,-3.4306,0;-1.9807,-2.5646,0;3.036,1.7513,0;

Duplicates ChEBI34682

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34682.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34682.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34682.sdf

Formula	C₁₂H₂₁N₂O₃PS
MW	304.34
InChIKey	FHIVAFMUCKRCQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
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	2.11
logP	4.2353
PSA	95.37
MR	80.229
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.85926
PM7_Total_Energy_ev	-3370.94047
PM7_Electronic_Energy_ev	-23584.23516
PM7_Dipole_Debye	3.08606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	327.94
PM7_COSMO_Volue_cubic_ang	369.47
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	2.922910146539317
OPENEYE_Name	diethoxy-(2-isopropyl-6-methyl-pyrimidin-4-yl)oxy-thioxo-$l^{5}-phosphane
SMILES	c1c(nc(nc1OP(=S)(OCC)OCC)C(C)C)C
Canonical_SMILES	CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC
InChI	1/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
InChI_3D	1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
AuxInfo	1/0/N:6,7,8,9,5,10,11,1,12,2,3,4,13,14,16,17,15,18,19/E:(1,2)(3,4)(6,7)(15,16)/rA:40nCCCCCCCCCCCCNNOOOPSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;;s6;s7;s4s8s9;s2d4;d3s4;s3;s10;s11;s15s16s17;d18;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;1.8674,-3.2297,0;-2.5967,-3.4976,0;2.1048,2.3701,0;3.0998,.6351,0;1.0014,-3.7297,0;-1.7307,-2.9976,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;.5014,-2.8636,0;-.8647,-2.4976,0;.0014,-1.9976,0;-.4986,-1.1316,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.1174,-3.6627,0;1.6174,-2.7966,0;2.3004,-2.9797,0;-2.8467,-3.0646,0;-2.3467,-3.9306,0;-3.0297,-3.7476,0;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;.5684,-3.9797,0;1.2514,-4.1627,0;-1.4807,-3.4306,0;-1.9807,-2.5646,0;3.036,1.7513,0;
Duplicates	ChEBI34682
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34682.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34682.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34682.sdf