CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100827_p0 (873)

Formula C₁₃H₂₃NO₇P₂S

MW 399.33

InChIKey OXNVBEVXJYFDAO-FLZCHTPKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 1.4922

PSA 183.45

MR 93.075

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.17077

PM7_Total_Energy_ev -4692.13384

PM7_Electronic_Energy_ev -34877.92353

PM7_Dipole_Debye 2.87439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.311

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 357.44

PM7_COSMO_Volue_cubic_ang 440.56

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 8.311

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.239

PM7_Electronigativity_ev 4.239

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 2.2064244842829077

OPENEYE_Name [1-hydroxy-3-[methyl(3-phenylsulfanylpropyl)amino]-1-phosphono-propyl]phosphonic acid

SMILES c1ccc(cc1)SCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCSc1ccccc1

InChI 1/C13H23NO7P2S/c1-14(9-5-11-24-12-6-3-2-4-7-12)10-8-13(15,22(16,17)18)23(19,20)21/h2-4,6-7,15H,5,8-11H2,1H3,(H2,16,17,18)(H2,19,20,21)/f/h16-17,19-20H

InChI_3D 1S/C13H23NO7P2S/c1-14(9-5-11-24-12-6-3-2-4-7-12)10-8-13(15,22(16,17)18)23(19,20)21/h2-4,6-7,15H,5,8-11H2,1H3,(H2,16,17,18)(H2,19,20,21)

AuxInfo 1/1/N:7,1,2,3,8,4,5,9,10,11,12,6,13,14,17,15,18,19,16,20,21,22,23,24/E:(3,4)(6,7)(16,17,18,19,20,21)(22,23)/gE:(1,2)/F:7,1,2,3,8,4,5,9,10,11,12,6,13,14,17,18,19,15,20,21,16,22,23,24/E:(3,4)(6,7)(16,17,19,20)(18,21)(22,23)/rA:47cCCCCCCCCCCCCCNOOOOOOOPPSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8;s9;s7s10s11;;;s13;;;;;s13d15s18s19;s13d16s20s21;s6s12;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-5.1962,4.0104,0;-2.5981,4.5104,0;-4.3301,4.5104,0;-.866,3.5104,0;-6.0622,3.5104,0;-3.4641,5.0104,0;-7.4282,3.8764,0;-7.4282,3.8764,0;-5.5622,2.6444,0;-5.6962,4.8764,0;-7.0622,5.2425,0;-6.4282,2.1444,0;-7.7942,2.5104,0;-6.5622,4.3764,0;-6.9282,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9641,6.0104,0;-2.9641,6.0104,0;-3.4641,6.5104,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-4.9462,3.5774,0;-5.4462,4.4434,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-4.5801,4.9434,0;-4.0801,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-5.0622,2.6444,0;-5.6962,5.3764,0;-7.5622,5.2425,0;-6.6782,1.7114,0;-8.2272,2.7604,0;

Duplicates CHEMBL100827_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100827_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100827_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100827_p0.sdf

Formula	C₁₃H₂₃NO₇P₂S
MW	399.33
InChIKey	OXNVBEVXJYFDAO-FLZCHTPKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	1.4922
PSA	183.45
MR	93.075
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.17077
PM7_Total_Energy_ev	-4692.13384
PM7_Electronic_Energy_ev	-34877.92353
PM7_Dipole_Debye	2.87439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.311
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	357.44
PM7_COSMO_Volue_cubic_ang	440.56
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	8.311
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.239
PM7_Electronigativity_ev	4.239
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	2.2064244842829077
OPENEYE_Name	[1-hydroxy-3-[methyl(3-phenylsulfanylpropyl)amino]-1-phosphono-propyl]phosphonic acid
SMILES	c1ccc(cc1)SCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCSc1ccccc1
InChI	1/C13H23NO7P2S/c1-14(9-5-11-24-12-6-3-2-4-7-12)10-8-13(15,22(16,17)18)23(19,20)21/h2-4,6-7,15H,5,8-11H2,1H3,(H2,16,17,18)(H2,19,20,21)/f/h16-17,19-20H
InChI_3D	1S/C13H23NO7P2S/c1-14(9-5-11-24-12-6-3-2-4-7-12)10-8-13(15,22(16,17)18)23(19,20)21/h2-4,6-7,15H,5,8-11H2,1H3,(H2,16,17,18)(H2,19,20,21)
AuxInfo	1/1/N:7,1,2,3,8,4,5,9,10,11,12,6,13,14,17,15,18,19,16,20,21,22,23,24/E:(3,4)(6,7)(16,17,18,19,20,21)(22,23)/gE:(1,2)/F:7,1,2,3,8,4,5,9,10,11,12,6,13,14,17,18,19,15,20,21,16,22,23,24/E:(3,4)(6,7)(16,17,19,20)(18,21)(22,23)/rA:47cCCCCCCCCCCCCCNOOOOOOOPPSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8;s9;s7s10s11;;;s13;;;;;s13d15s18s19;s13d16s20s21;s6s12;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-5.1962,4.0104,0;-2.5981,4.5104,0;-4.3301,4.5104,0;-.866,3.5104,0;-6.0622,3.5104,0;-3.4641,5.0104,0;-7.4282,3.8764,0;-7.4282,3.8764,0;-5.5622,2.6444,0;-5.6962,4.8764,0;-7.0622,5.2425,0;-6.4282,2.1444,0;-7.7942,2.5104,0;-6.5622,4.3764,0;-6.9282,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9641,6.0104,0;-2.9641,6.0104,0;-3.4641,6.5104,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-4.9462,3.5774,0;-5.4462,4.4434,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-4.5801,4.9434,0;-4.0801,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-5.0622,2.6444,0;-5.6962,5.3764,0;-7.5622,5.2425,0;-6.6782,1.7114,0;-8.2272,2.7604,0;
Duplicates	CHEMBL100827_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100827_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100827_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100827_p0.sdf