CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101717_p0 (1844)

Formula C₁₄H₂₅NO₈P₂

MW 397.3

InChIKey SJAPBLIGKOKZLV-UCSXNXESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 16

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 2.68

logP 1.169

PSA 167.38

MR 92.653

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -411.0169

PM7_Total_Energy_ev -4960.20068

PM7_Electronic_Energy_ev -38445.98565

PM7_Dipole_Debye 3.34591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 356.6

PM7_COSMO_Volue_cubic_ang 444.72

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.655

PM7_Global_Hardness_ev 4.3275

PM7_Global_Softness_ev 0.23108030040439054

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -1.081875

PM7_Electrophilicity_ev 2.31221285384171

OPENEYE_Name [3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphono-propyl]phosphonic acid

SMILES c1ccc(cc1)OCCCN(CC)CCC(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES CCN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCOc1ccccc1

InChI 1/C14H25NO8P2/c1-2-15(10-6-12-23-13-7-4-3-5-8-13)11-9-14(16,24(17,18)19)25(20,21)22/h3-5,7-8,16H,2,6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H

InChI_3D 1S/C14H25NO8P2/c1-2-15(10-6-12-23-13-7-4-3-5-8-13)11-9-14(16,24(17,18)19)25(20,21)22/h3-5,7-8,16H,2,6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)

AuxInfo 1/1/N:7,10,1,2,3,8,4,5,9,11,12,13,6,14,15,18,16,19,20,17,21,22,23,24,25/E:(4,5)(7,8)(17,18,19,20,21,22)(24,25)/gE:(1,2)/F:7,10,1,2,3,8,4,5,9,11,12,13,6,14,15,18,19,20,16,21,22,17,23,24,25/E:(4,5)(7,8)(17,18,20,21)(19,22)(24,25)/rA:50cCCCCCCCCCCCCCCNOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s9;s8;s9;s10s11s12;;;s14;;;;;s6s13;s14d16s19s20;s14d17s21s22;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,7.0104,0;1.7321,4.0104,0;5.1962,4.0104,0;3.4641,6.0104,0;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;0,3.0104,0;6.5622,4.3764,0;6.9282,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9641,7.0104,0;2.9641,7.0104,0;3.4641,7.5104,0;1.4821,4.4434,0;1.9821,3.5774,0;4.9462,3.5774,0;5.4462,4.4434,0;2.9641,6.0104,0;3.9641,6.0104,0;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 CHEMBL101717_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101717_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101717_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101717_p0.sdf

Formula	C₁₄H₂₅NO₈P₂
MW	397.3
InChIKey	SJAPBLIGKOKZLV-UCSXNXESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	16
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	2.68
logP	1.169
PSA	167.38
MR	92.653
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-411.0169
PM7_Total_Energy_ev	-4960.20068
PM7_Electronic_Energy_ev	-38445.98565
PM7_Dipole_Debye	3.34591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	356.6
PM7_COSMO_Volue_cubic_ang	444.72
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.655
PM7_Global_Hardness_ev	4.3275
PM7_Global_Softness_ev	0.23108030040439054
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-1.081875
PM7_Electrophilicity_ev	2.31221285384171
OPENEYE_Name	[3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphono-propyl]phosphonic acid
SMILES	c1ccc(cc1)OCCCN(CC)CCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	CCN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCOc1ccccc1
InChI	1/C14H25NO8P2/c1-2-15(10-6-12-23-13-7-4-3-5-8-13)11-9-14(16,24(17,18)19)25(20,21)22/h3-5,7-8,16H,2,6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H
InChI_3D	1S/C14H25NO8P2/c1-2-15(10-6-12-23-13-7-4-3-5-8-13)11-9-14(16,24(17,18)19)25(20,21)22/h3-5,7-8,16H,2,6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)
AuxInfo	1/1/N:7,10,1,2,3,8,4,5,9,11,12,13,6,14,15,18,16,19,20,17,21,22,23,24,25/E:(4,5)(7,8)(17,18,19,20,21,22)(24,25)/gE:(1,2)/F:7,10,1,2,3,8,4,5,9,11,12,13,6,14,15,18,19,20,16,21,22,17,23,24,25/E:(4,5)(7,8)(17,18,20,21)(19,22)(24,25)/rA:50cCCCCCCCCCCCCCCNOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s9;s8;s9;s10s11s12;;;s14;;;;;s6s13;s14d16s19s20;s14d17s21s22;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,7.0104,0;1.7321,4.0104,0;5.1962,4.0104,0;3.4641,6.0104,0;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;0,3.0104,0;6.5622,4.3764,0;6.9282,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9641,7.0104,0;2.9641,7.0104,0;3.4641,7.5104,0;1.4821,4.4434,0;1.9821,3.5774,0;4.9462,3.5774,0;5.4462,4.4434,0;2.9641,6.0104,0;3.9641,6.0104,0;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	CHEMBL101717_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101717_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101717_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101717_p0.sdf