CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6009_s0 (2626)

Formula C₁₅H₂₄NO₄PS

MW 345.39

InChIKey HOQADATXFBOEGG-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.9311

PSA 98.69

MR 92.5102

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.06947

PM7_Total_Energy_ev -3888.77783

PM7_Electronic_Energy_ev -29952.35714

PM7_Dipole_Debye 4.69278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 347.18

PM7_COSMO_Volue_cubic_ang 427.4

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 2.7973642585551333

OPENEYE_Name isopropyl 2-[ethoxy-(isopropylamino)phosphinothioyl]oxybenzoate

SMILES c1ccc(c(c1)C(=O)OC(C)C)OP(=S)(NC(C)C)OCC

Canonical_SMILES CCO[P@@](=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C

InChI 1/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)/f/h16H

InChI_3D 1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)/t21-/m1/s1

AuxInfo 1/1/N:8,9,10,11,12,13,1,2,3,4,14,15,5,6,7,16,17,20,19,18,21,22/E:(2,3)(4,5)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNOOOOPSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;;s8;s9s10;s11s12;s14;d7;s6;s7s15;s13;s16s18s20;d21;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-3.4641,5.7604,0;1.634,5.1264,0;.634,6.1264,0;3.4729,3.995,0;3.1029,2.6301,0;-2.5981,5.2604,0;.634,5.1264,0;2.6054,3.4976,0;-.366,5.1264,0;2.5995,1.4976,0;0,3.7604,0;1.7379,3.0001,0;-1.7321,4.7604,0;-.866,4.2604,0;-1.366,3.3944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-3.8971,6.0104,0;1.634,5.6264,0;1.634,4.6264,0;2.134,5.1264,0;.134,6.1264,0;1.134,6.1264,0;.634,6.6264,0;3.2242,4.4288,0;3.7217,3.5613,0;3.9067,4.2437,0;3.5366,2.8788,0;2.6691,2.3814,0;3.3516,2.1963,0;-2.8481,4.8274,0;-2.3481,5.6934,0;.634,4.6264,0;2.3567,3.9313,0;-.616,5.5594,0;

Duplicates ChEBI6009_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6009_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6009_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6009_s0.sdf

Formula	C₁₅H₂₄NO₄PS
MW	345.39
InChIKey	HOQADATXFBOEGG-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.9311
PSA	98.69
MR	92.5102
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.06947
PM7_Total_Energy_ev	-3888.77783
PM7_Electronic_Energy_ev	-29952.35714
PM7_Dipole_Debye	4.69278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	347.18
PM7_COSMO_Volue_cubic_ang	427.4
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	2.7973642585551333
OPENEYE_Name	isopropyl 2-[ethoxy-(isopropylamino)phosphinothioyl]oxybenzoate
SMILES	c1ccc(c(c1)C(=O)OC(C)C)OP(=S)(NC(C)C)OCC
Canonical_SMILES	CCO[P@@](=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C
InChI	1/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)/f/h16H
InChI_3D	1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)/t21-/m1/s1
AuxInfo	1/1/N:8,9,10,11,12,13,1,2,3,4,14,15,5,6,7,16,17,20,19,18,21,22/E:(2,3)(4,5)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNOOOOPSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;;s8;s9s10;s11s12;s14;d7;s6;s7s15;s13;s16s18s20;d21;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-3.4641,5.7604,0;1.634,5.1264,0;.634,6.1264,0;3.4729,3.995,0;3.1029,2.6301,0;-2.5981,5.2604,0;.634,5.1264,0;2.6054,3.4976,0;-.366,5.1264,0;2.5995,1.4976,0;0,3.7604,0;1.7379,3.0001,0;-1.7321,4.7604,0;-.866,4.2604,0;-1.366,3.3944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-3.8971,6.0104,0;1.634,5.6264,0;1.634,4.6264,0;2.134,5.1264,0;.134,6.1264,0;1.134,6.1264,0;.634,6.6264,0;3.2242,4.4288,0;3.7217,3.5613,0;3.9067,4.2437,0;3.5366,2.8788,0;2.6691,2.3814,0;3.3516,2.1963,0;-2.8481,4.8274,0;-2.3481,5.6934,0;.634,4.6264,0;2.3567,3.9313,0;-.616,5.5594,0;
Duplicates	ChEBI6009_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6009_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6009_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6009_s0.sdf