CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI219815 (108682)

Formula C₁₀H₁₆NO₃PS

MW 261.28

InChIKey POZPBCXLYRZUTO-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.9

PSA 118.66

MR 67.9755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.45256

PM7_Total_Energy_ev -2871.70823

PM7_Electronic_Energy_ev -16206.13912

PM7_Dipole_Debye 0.92635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.329

PM7_COSMO_Area_square_ang 285.48

PM7_COSMO_Volue_cubic_ang 303.51

PM7_Electron_Affinity_ev 0.329

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -4.5035

PM7_Electronigativity_ev 4.5035

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 2.4292145466522936

OPENEYE_Name 4-(2-aminophenyl)sulfanylbutylphosphonic acid

SMILES c1ccc(c(c1)N)SCCCCP(=O)(O)O

Canonical_SMILES Nc1ccccc1SCCCCP(=O)(O)O

InChI 1/C10H16NO3PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C10H16NO3PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H2,12,13,14)

AuxInfo 1/1/N:1,2,7,8,3,4,9,10,5,6,11,12,13,14,15,16/E:(12,13,14)/F:1,2,7,8,3,4,9,10,5,6,11,13,14,12,15,16/E:(12,13)/rA:32nCCCCCCCCCCNOOOPSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s5;;;;s9d12s13s14;s6s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;1.735,2.0001,0;-4.8301,4.6444,0;-3.8301,6.3764,0;-5.1962,6.0104,0;-4.3301,5.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-.616,3.9434,0;-1.116,3.0774,0;1.7365,2.5001,0;2.1673,1.7489,0;-4.0801,6.8094,0;-5.6292,5.7604,0;

Duplicates ChEBI219815

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000219750-0000219999/ChEBI219815.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000219750-0000219999/ChEBI219815.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000219750-0000219999/ChEBI219815.sdf

Formula	C₁₀H₁₆NO₃PS
MW	261.28
InChIKey	POZPBCXLYRZUTO-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.9
PSA	118.66
MR	67.9755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.45256
PM7_Total_Energy_ev	-2871.70823
PM7_Electronic_Energy_ev	-16206.13912
PM7_Dipole_Debye	0.92635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.329
PM7_COSMO_Area_square_ang	285.48
PM7_COSMO_Volue_cubic_ang	303.51
PM7_Electron_Affinity_ev	0.329
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-4.5035
PM7_Electronigativity_ev	4.5035
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	2.4292145466522936
OPENEYE_Name	4-(2-aminophenyl)sulfanylbutylphosphonic acid
SMILES	c1ccc(c(c1)N)SCCCCP(=O)(O)O
Canonical_SMILES	Nc1ccccc1SCCCCP(=O)(O)O
InChI	1/C10H16NO3PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C10H16NO3PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H2,12,13,14)
AuxInfo	1/1/N:1,2,7,8,3,4,9,10,5,6,11,12,13,14,15,16/E:(12,13,14)/F:1,2,7,8,3,4,9,10,5,6,11,13,14,12,15,16/E:(12,13)/rA:32nCCCCCCCCCCNOOOPSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s5;;;;s9d12s13s14;s6s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;1.735,2.0001,0;-4.8301,4.6444,0;-3.8301,6.3764,0;-5.1962,6.0104,0;-4.3301,5.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-.616,3.9434,0;-1.116,3.0774,0;1.7365,2.5001,0;2.1673,1.7489,0;-4.0801,6.8094,0;-5.6292,5.7604,0;
Duplicates	ChEBI219815
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000219750-0000219999/ChEBI219815.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000219750-0000219999/ChEBI219815.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000219750-0000219999/ChEBI219815.sdf