CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102209_p0 (2371)

Formula C₁₃H₂₂ClNO₇P₂S

MW 433.78

InChIKey BHOLRSHAOLPRGS-UCSXNXESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

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 3.63

logP 2.1456

PSA 183.45

MR 98.085

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.60599

PM7_Total_Energy_ev -4945.69078

PM7_Electronic_Energy_ev -36797.33089

PM7_Dipole_Debye 5.19159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 379.98

PM7_COSMO_Volue_cubic_ang 467.9

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.473457751744766

OPENEYE_Name [3-[3-(4-chlorophenyl)sulfanylpropyl-methyl-amino]-1-hydroxy-1-phosphono-propyl]phosphonic acid

SMILES c1cc(ccc1SCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)Cl

Canonical_SMILES CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCSc1ccc(cc1)Cl

InChI 1/C13H22ClNO7P2S/c1-15(8-2-10-25-12-5-3-11(14)4-6-12)9-7-13(16,23(17,18)19)24(20,21)22/h3-6,16H,2,7-10H2,1H3,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H

InChI_3D 1S/C13H22ClNO7P2S/c1-15(8-2-10-25-12-5-3-11(14)4-6-12)9-7-13(16,23(17,18)19)24(20,21)22/h3-6,16H,2,7-10H2,1H3,(H2,17,18,19)(H2,20,21,22)

AuxInfo 1/1/N:7,8,3,4,1,2,9,10,11,12,6,5,13,25,14,17,15,18,19,16,20,21,22,23,24/E:(3,4)(5,6)(17,18,19,20,21,22)(23,24)/gE:(1,2)/F:7,8,3,4,1,2,9,10,11,12,6,5,13,25,14,17,18,19,15,20,21,16,22,23,24/E:(3,4)(5,6)(17,18,20,21)(19,22)(23,24)/rA:47cCCCCCCCCCCCCCNOOOOOOOPPSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s8;s9;s7s10s11;;;s13;;;;;s13d15s18s19;s13d16s20s21;s5s12;s6;s1;s2;s3;s4;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,-4,0;1.7321,-2,0;5.1962,-2,0;2.5981,-2.5,0;4.3301,-2.5,0;.866,-1.5,0;6.0622,-1.5,0;3.4641,-3,0;7.4282,-1.866,0;7.4282,-1.866,0;5.5622,-.634,0;5.6962,-2.866,0;7.0622,-3.232,0;6.4282,-.134,0;7.7942,-.5,0;6.5622,-2.366,0;6.9282,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9641,-4,0;2.9641,-4,0;3.4641,-4.5,0;1.4821,-2.433,0;1.9821,-1.567,0;4.9462,-1.567,0;5.4462,-2.433,0;2.8481,-2.067,0;2.3481,-2.933,0;4.5801,-2.933,0;4.0801,-2.067,0;.616,-1.933,0;1.116,-1.067,0;5.0622,-.634,0;5.6962,-3.366,0;7.5622,-3.232,0;6.6782,.299,0;8.2272,-.75,0;

Duplicates CHEMBL102209_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102209_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102209_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102209_p0.sdf

Formula	C₁₃H₂₂ClNO₇P₂S
MW	433.78
InChIKey	BHOLRSHAOLPRGS-UCSXNXESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
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	3.63
logP	2.1456
PSA	183.45
MR	98.085
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.60599
PM7_Total_Energy_ev	-4945.69078
PM7_Electronic_Energy_ev	-36797.33089
PM7_Dipole_Debye	5.19159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	379.98
PM7_COSMO_Volue_cubic_ang	467.9
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.473457751744766
OPENEYE_Name	[3-[3-(4-chlorophenyl)sulfanylpropyl-methyl-amino]-1-hydroxy-1-phosphono-propyl]phosphonic acid
SMILES	c1cc(ccc1SCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)Cl
Canonical_SMILES	CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCSc1ccc(cc1)Cl
InChI	1/C13H22ClNO7P2S/c1-15(8-2-10-25-12-5-3-11(14)4-6-12)9-7-13(16,23(17,18)19)24(20,21)22/h3-6,16H,2,7-10H2,1H3,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H
InChI_3D	1S/C13H22ClNO7P2S/c1-15(8-2-10-25-12-5-3-11(14)4-6-12)9-7-13(16,23(17,18)19)24(20,21)22/h3-6,16H,2,7-10H2,1H3,(H2,17,18,19)(H2,20,21,22)
AuxInfo	1/1/N:7,8,3,4,1,2,9,10,11,12,6,5,13,25,14,17,15,18,19,16,20,21,22,23,24/E:(3,4)(5,6)(17,18,19,20,21,22)(23,24)/gE:(1,2)/F:7,8,3,4,1,2,9,10,11,12,6,5,13,25,14,17,18,19,15,20,21,16,22,23,24/E:(3,4)(5,6)(17,18,20,21)(19,22)(23,24)/rA:47cCCCCCCCCCCCCCNOOOOOOOPPSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s8;s9;s7s10s11;;;s13;;;;;s13d15s18s19;s13d16s20s21;s5s12;s6;s1;s2;s3;s4;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,-4,0;1.7321,-2,0;5.1962,-2,0;2.5981,-2.5,0;4.3301,-2.5,0;.866,-1.5,0;6.0622,-1.5,0;3.4641,-3,0;7.4282,-1.866,0;7.4282,-1.866,0;5.5622,-.634,0;5.6962,-2.866,0;7.0622,-3.232,0;6.4282,-.134,0;7.7942,-.5,0;6.5622,-2.366,0;6.9282,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9641,-4,0;2.9641,-4,0;3.4641,-4.5,0;1.4821,-2.433,0;1.9821,-1.567,0;4.9462,-1.567,0;5.4462,-2.433,0;2.8481,-2.067,0;2.3481,-2.933,0;4.5801,-2.933,0;4.0801,-2.067,0;.616,-1.933,0;1.116,-1.067,0;5.0622,-.634,0;5.6962,-3.366,0;7.5622,-3.232,0;6.6782,.299,0;8.2272,-.75,0;
Duplicates	CHEMBL102209_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102209_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102209_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102209_p0.sdf