CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100232_p0 (252)

Formula C₁₂H₂₁NO₇P₂S

MW 385.31

InChIKey YXGOWAGLIOCSAL-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 15

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.97

logP 1.5409

PSA 192.24

MR 88.1737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.71836

PM7_Total_Energy_ev -4542.38963

PM7_Electronic_Energy_ev -29833.63976

PM7_Dipole_Debye 4.5572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 374.07

PM7_COSMO_Volue_cubic_ang 420.54

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 2.4547285688118206

OPENEYE_Name [1-hydroxy-3-(3-phenylsulfanylpropylamino)-1-phosphono-propyl]phosphonic acid

SMILES c1ccc(cc1)SCCCNCCC(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OP(=O)(C(P(=O)(O)O)(CCNCCCSc1ccccc1)O)O

InChI 1/C12H21NO7P2S/c14-12(21(15,16)17,22(18,19)20)7-9-13-8-4-10-23-11-5-2-1-3-6-11/h1-3,5-6,13-14H,4,7-10H2,(H2,15,16,17)(H2,18,19,20)/f/h15-16,18-19H

InChI_3D 1S/C12H21NO7P2S/c14-12(21(15,16)17,22(18,19)20)7-9-13-8-4-10-23-11-5-2-1-3-6-11/h1-3,5-6,13-14H,4,7-10H2,(H2,15,16,17)(H2,18,19,20)

AuxInfo 1/1/N:1,2,3,7,4,5,8,9,10,11,6,12,13,16,14,17,18,15,19,20,21,22,23/E:(2,3)(5,6)(15,16,17,18,19,20)(21,22)/gE:(1,2)/F:1,2,3,7,4,5,8,9,10,11,6,12,13,16,17,18,14,19,20,15,21,22,23/E:(2,3)(5,6)(15,16,18,19)(17,20)(21,22)/rA:44nCCCCCCCCCCCCNOOOOOOOPPSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s7;s8;s9s10;;;s12;;;;;s12d14s17s18;s12d15s19s20;s6s11;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-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;-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;-3.4641,5.5104,0;-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 CHEMBL100232_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100232_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100232_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100232_p0.sdf

Formula	C₁₂H₂₁NO₇P₂S
MW	385.31
InChIKey	YXGOWAGLIOCSAL-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	15
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.97
logP	1.5409
PSA	192.24
MR	88.1737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.71836
PM7_Total_Energy_ev	-4542.38963
PM7_Electronic_Energy_ev	-29833.63976
PM7_Dipole_Debye	4.5572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	374.07
PM7_COSMO_Volue_cubic_ang	420.54
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	2.4547285688118206
OPENEYE_Name	[1-hydroxy-3-(3-phenylsulfanylpropylamino)-1-phosphono-propyl]phosphonic acid
SMILES	c1ccc(cc1)SCCCNCCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)(CCNCCCSc1ccccc1)O)O
InChI	1/C12H21NO7P2S/c14-12(21(15,16)17,22(18,19)20)7-9-13-8-4-10-23-11-5-2-1-3-6-11/h1-3,5-6,13-14H,4,7-10H2,(H2,15,16,17)(H2,18,19,20)/f/h15-16,18-19H
InChI_3D	1S/C12H21NO7P2S/c14-12(21(15,16)17,22(18,19)20)7-9-13-8-4-10-23-11-5-2-1-3-6-11/h1-3,5-6,13-14H,4,7-10H2,(H2,15,16,17)(H2,18,19,20)
AuxInfo	1/1/N:1,2,3,7,4,5,8,9,10,11,6,12,13,16,14,17,18,15,19,20,21,22,23/E:(2,3)(5,6)(15,16,17,18,19,20)(21,22)/gE:(1,2)/F:1,2,3,7,4,5,8,9,10,11,6,12,13,16,17,18,14,19,20,15,21,22,23/E:(2,3)(5,6)(15,16,18,19)(17,20)(21,22)/rA:44nCCCCCCCCCCCCNOOOOOOOPPSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s7;s8;s9s10;;;s12;;;;;s12d14s17s18;s12d15s19s20;s6s11;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-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;-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;-3.4641,5.5104,0;-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	CHEMBL100232_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100232_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100232_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100232_p0.sdf