CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38843 (12506)

Formula C₁₁H₂₀N₃O₃PS

MW 305.33

InChIKey QHOQHJPRIBSPCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 3.1779

PSA 98.61

MR 79.856

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.88836

PM7_Total_Energy_ev -3420.1139

PM7_Electronic_Energy_ev -23985.97434

PM7_Dipole_Debye 1.39489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 312.1

PM7_COSMO_Volue_cubic_ang 360.49

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 2.806519468560905

OPENEYE_Name 4-dimethoxyphosphinothioyloxy-~{N},~{N}-diethyl-6-methyl-pyrimidin-2-amine

SMILES c1c(nc(nc1OP(=S)(OC)OC)N(CC)CC)C

Canonical_SMILES CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC

InChI 1/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3

InChI_3D 1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3

AuxInfo 1/0/N:6,7,5,8,9,10,11,1,2,3,4,12,13,14,16,17,15,18,19/E:(1,2)(4,5)(6,7)(15,16)/rA:39nCCCCCCCCCCCNNNOOOPSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;;s6;s7;s2d4;d3s4;s4s10s11;s3;s8;s9;s15s16s17;d18;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;2.608,3.5026,0;4.3314,.4976,0;.7334,-3.7297,0;3.4655,-2.9976,0;2.6052,2.5026,0;3.4668,1.0001,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;1.2334,-2.8636,0;2.5994,-2.4976,0;1.7334,-1.9976,0;2.2334,-1.1316,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;4.0802,.0653,0;4.5827,.9299,0;4.7637,.2463,0;1.1664,-3.9797,0;.3004,-3.4797,0;.4834,-4.1627,0;3.2155,-3.4306,0;3.7155,-2.5646,0;3.8985,-3.2476,0;3.1052,2.5011,0;2.1052,2.504,0;3.2156,.5678,0;3.7181,1.4324,0;

Duplicates ChEBI38843

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38843.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38843.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38843.sdf

Formula	C₁₁H₂₀N₃O₃PS
MW	305.33
InChIKey	QHOQHJPRIBSPCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	3.1779
PSA	98.61
MR	79.856
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.88836
PM7_Total_Energy_ev	-3420.1139
PM7_Electronic_Energy_ev	-23985.97434
PM7_Dipole_Debye	1.39489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	312.1
PM7_COSMO_Volue_cubic_ang	360.49
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	2.806519468560905
OPENEYE_Name	4-dimethoxyphosphinothioyloxy-~{N},~{N}-diethyl-6-methyl-pyrimidin-2-amine
SMILES	c1c(nc(nc1OP(=S)(OC)OC)N(CC)CC)C
Canonical_SMILES	CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC
InChI	1/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3
InChI_3D	1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3
AuxInfo	1/0/N:6,7,5,8,9,10,11,1,2,3,4,12,13,14,16,17,15,18,19/E:(1,2)(4,5)(6,7)(15,16)/rA:39nCCCCCCCCCCCNNNOOOPSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;;s6;s7;s2d4;d3s4;s4s10s11;s3;s8;s9;s15s16s17;d18;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;2.608,3.5026,0;4.3314,.4976,0;.7334,-3.7297,0;3.4655,-2.9976,0;2.6052,2.5026,0;3.4668,1.0001,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;1.2334,-2.8636,0;2.5994,-2.4976,0;1.7334,-1.9976,0;2.2334,-1.1316,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;4.0802,.0653,0;4.5827,.9299,0;4.7637,.2463,0;1.1664,-3.9797,0;.3004,-3.4797,0;.4834,-4.1627,0;3.2155,-3.4306,0;3.7155,-2.5646,0;3.8985,-3.2476,0;3.1052,2.5011,0;2.1052,2.504,0;3.2156,.5678,0;3.7181,1.4324,0;
Duplicates	ChEBI38843
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38843.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38843.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38843.sdf