CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101407_p0 (1484)

Formula C₁₃H₂₂ClNO₈P₂

MW 417.72

InChIKey IIJLPOWYILJPAA-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 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 1.4323

PSA 167.38

MR 92.856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.04546

PM7_Total_Energy_ev -5063.9201

PM7_Electronic_Energy_ev -38296.97762

PM7_Dipole_Debye 5.95263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 359.56

PM7_COSMO_Volue_cubic_ang 453.62

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 8.715

PM7_Global_Hardness_ev 4.3575

PM7_Global_Softness_ev 0.22948938611589215

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -1.089375

PM7_Electrophilicity_ev 2.3781131669535283

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

SMILES c1cc(ccc1OCCCN(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)CCCOc1ccc(cc1)Cl

InChI 1/C13H22ClNO8P2/c1-15(8-2-10-23-12-5-3-11(14)4-6-12)9-7-13(16,24(17,18)19)25(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/C13H22ClNO8P2/c1-15(8-2-10-23-12-5-3-11(14)4-6-12)9-7-13(16,24(17,18)19)25(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)(24,25)/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)(24,25)/rA:47cCCCCCCCCCCCCCNOOOOOOOOPPClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s8;s9;s7s10s11;;;s13;;;;;s5s12;s13d15s18s19;s13d16s20s21;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;0,-1,0;6.5622,-2.366,0;6.9282,-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 CHEMBL101407_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101407_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101407_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101407_p0.sdf

Formula	C₁₃H₂₂ClNO₈P₂
MW	417.72
InChIKey	IIJLPOWYILJPAA-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	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	1.4323
PSA	167.38
MR	92.856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.04546
PM7_Total_Energy_ev	-5063.9201
PM7_Electronic_Energy_ev	-38296.97762
PM7_Dipole_Debye	5.95263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	359.56
PM7_COSMO_Volue_cubic_ang	453.62
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	8.715
PM7_Global_Hardness_ev	4.3575
PM7_Global_Softness_ev	0.22948938611589215
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-1.089375
PM7_Electrophilicity_ev	2.3781131669535283
OPENEYE_Name	[3-[3-(4-chlorophenoxy)propyl-methyl-amino]-1-hydroxy-1-phosphono-propyl]phosphonic acid
SMILES	c1cc(ccc1OCCCN(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)CCCOc1ccc(cc1)Cl
InChI	1/C13H22ClNO8P2/c1-15(8-2-10-23-12-5-3-11(14)4-6-12)9-7-13(16,24(17,18)19)25(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/C13H22ClNO8P2/c1-15(8-2-10-23-12-5-3-11(14)4-6-12)9-7-13(16,24(17,18)19)25(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)(24,25)/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)(24,25)/rA:47cCCCCCCCCCCCCCNOOOOOOOOPPClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s8;s9;s7s10s11;;;s13;;;;;s5s12;s13d15s18s19;s13d16s20s21;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;0,-1,0;6.5622,-2.366,0;6.9282,-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	CHEMBL101407_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101407_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101407_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101407_p0.sdf