CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100508_p0 (526)

Formula C₁₂H₂₁NO₇P₂S

MW 385.31

InChIKey QWCNOXMFNSYEKF-IMYFCDRWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 14

Unbranched_Chain 3

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 2.52

logP 1.1021

PSA 183.45

MR 88.268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.04063

PM7_Total_Energy_ev -4542.1386

PM7_Electronic_Energy_ev -31719.32303

PM7_Dipole_Debye 2.98967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 355.26

PM7_COSMO_Volue_cubic_ang 420.56

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -4.396

PM7_Electronigativity_ev 4.396

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 2.356110217020239

OPENEYE_Name [1-hydroxy-3-[methyl(2-phenylsulfanylethyl)amino]-1-phosphono-propyl]phosphonic acid

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

Canonical_SMILES CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCSc1ccccc1

InChI 1/C12H21NO7P2S/c1-13(9-10-23-11-5-3-2-4-6-11)8-7-12(14,21(15,16)17)22(18,19)20/h2-6,14H,7-10H2,1H3,(H2,15,16,17)(H2,18,19,20)/f/h15-16,18-19H

InChI_3D 1S/C12H21NO7P2S/c1-13(9-10-23-11-5-3-2-4-6-11)8-7-12(14,21(15,16)17)22(18,19)20/h2-6,14H,7-10H2,1H3,(H2,15,16,17)(H2,18,19,20)

AuxInfo 1/1/N:7,1,2,3,4,5,8,9,10,11,6,12,13,16,14,17,18,15,19,20,21,22,23/E:(3,4)(5,6)(15,16,17,18,19,20)(21,22)/gE:(1,2)/F:7,1,2,3,4,5,8,9,10,11,6,12,13,16,17,18,14,19,20,15,21,22,23/E:(3,4)(5,6)(15,16,18,19)(17,20)(21,22)/rA:44cCCCCCCCCCCCCNOOOOOOOPPSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s8;s7s9s10;;;s12;;;;;s12d14s17s18;s12d15s19s20;s6s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,5.5104,0;-4.3301,3.5104,0;-3.4641,4.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;-5.1962,3.0104,0;-2.5981,4.5104,0;-5.5622,1.6444,0;-5.5622,1.6444,0;-5.6962,3.8764,0;-3.8301,2.6444,0;-4.1962,1.2783,0;-6.5622,3.3764,0;-6.9282,2.0104,0;-4.6962,2.1444,0;-6.0622,2.5104,0;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;-2.0981,5.5104,0;-3.0981,5.5104,0;-2.5981,6.0104,0;-4.5801,3.9434,0;-4.0801,3.0774,0;-3.2141,3.5774,0;-3.7141,4.4434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-5.4462,4.3094,0;-3.3971,2.3944,0;-4.4462,.8453,0;-7.0622,3.3764,0;-6.9282,1.5104,0;

Duplicates CHEMBL100508_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100508_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100508_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100508_p0.sdf

Formula	C₁₂H₂₁NO₇P₂S
MW	385.31
InChIKey	QWCNOXMFNSYEKF-IMYFCDRWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	14
Unbranched_Chain	3
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	2.52
logP	1.1021
PSA	183.45
MR	88.268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.04063
PM7_Total_Energy_ev	-4542.1386
PM7_Electronic_Energy_ev	-31719.32303
PM7_Dipole_Debye	2.98967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	355.26
PM7_COSMO_Volue_cubic_ang	420.56
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-4.396
PM7_Electronigativity_ev	4.396
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	2.356110217020239
OPENEYE_Name	[1-hydroxy-3-[methyl(2-phenylsulfanylethyl)amino]-1-phosphono-propyl]phosphonic acid
SMILES	c1ccc(cc1)SCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCSc1ccccc1
InChI	1/C12H21NO7P2S/c1-13(9-10-23-11-5-3-2-4-6-11)8-7-12(14,21(15,16)17)22(18,19)20/h2-6,14H,7-10H2,1H3,(H2,15,16,17)(H2,18,19,20)/f/h15-16,18-19H
InChI_3D	1S/C12H21NO7P2S/c1-13(9-10-23-11-5-3-2-4-6-11)8-7-12(14,21(15,16)17)22(18,19)20/h2-6,14H,7-10H2,1H3,(H2,15,16,17)(H2,18,19,20)
AuxInfo	1/1/N:7,1,2,3,4,5,8,9,10,11,6,12,13,16,14,17,18,15,19,20,21,22,23/E:(3,4)(5,6)(15,16,17,18,19,20)(21,22)/gE:(1,2)/F:7,1,2,3,4,5,8,9,10,11,6,12,13,16,17,18,14,19,20,15,21,22,23/E:(3,4)(5,6)(15,16,18,19)(17,20)(21,22)/rA:44cCCCCCCCCCCCCNOOOOOOOPPSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s8;s7s9s10;;;s12;;;;;s12d14s17s18;s12d15s19s20;s6s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,5.5104,0;-4.3301,3.5104,0;-3.4641,4.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;-5.1962,3.0104,0;-2.5981,4.5104,0;-5.5622,1.6444,0;-5.5622,1.6444,0;-5.6962,3.8764,0;-3.8301,2.6444,0;-4.1962,1.2783,0;-6.5622,3.3764,0;-6.9282,2.0104,0;-4.6962,2.1444,0;-6.0622,2.5104,0;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;-2.0981,5.5104,0;-3.0981,5.5104,0;-2.5981,6.0104,0;-4.5801,3.9434,0;-4.0801,3.0774,0;-3.2141,3.5774,0;-3.7141,4.4434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-5.4462,4.3094,0;-3.3971,2.3944,0;-4.4462,.8453,0;-7.0622,3.3764,0;-6.9282,1.5104,0;
Duplicates	CHEMBL100508_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100508_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100508_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100508_p0.sdf