CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101716_p0 (1843)

Formula C₁₄H₂₅NO₈P₂

MW 397.3

InChIKey NLEBYIQAXOLPMG-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 2.77

logP 1.169

PSA 167.38

MR 92.653

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.69

PM7_Total_Energy_ev -4960.27685

PM7_Electronic_Energy_ev -39071.16813

PM7_Dipole_Debye 4.36138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev 0.01

PM7_COSMO_Area_square_ang 343.88

PM7_COSMO_Volue_cubic_ang 454.67

PM7_Electron_Affinity_ev -0.01

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 8.693

PM7_Global_Hardness_ev 4.3465

PM7_Global_Softness_ev 0.2300701714022777

PM7_Chemical_Potential_ev -4.3365

PM7_Electronigativity_ev 4.3365

PM7_Back_Donation_Energy_ev -1.086625

PM7_Electrophilicity_ev 2.1632615035085703

OPENEYE_Name [1-hydroxy-4-[methyl(3-phenoxypropyl)amino]-1-phosphono-butyl]phosphonic acid

SMILES c1ccc(cc1)OCCCN(C)CCCC(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES CN(CCCC(P(=O)(O)O)(P(=O)(O)O)O)CCCOc1ccccc1

InChI 1/C14H25NO8P2/c1-15(11-6-12-23-13-7-3-2-4-8-13)10-5-9-14(16,24(17,18)19)25(20,21)22/h2-4,7-8,16H,5-6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H

InChI_3D 1S/C14H25NO8P2/c1-15(11-6-12-23-13-7-3-2-4-8-13)10-5-9-14(16,24(17,18)19)25(20,21)22/h2-4,7-8,16H,5-6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)

AuxInfo 1/1/N:7,1,2,3,8,10,4,5,9,11,12,13,6,14,15,18,16,19,20,17,21,22,23,24,25/E:(3,4)(7,8)(17,18,19,20,21,22)(24,25)/gE:(1,2)/F:7,1,2,3,8,10,4,5,9,11,12,13,6,14,15,18,19,20,16,21,22,17,23,24,25/E:(3,4)(7,8)(17,18,20,21)(19,22)(24,25)/rA:50cCCCCCCCCCCCCCCNOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s8;s10;s10;s9;s7s11s12;;;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;3.4641,6.0104,0;5.1962,4.0104,0;6.0622,3.5104,0;1.7321,4.0104,0;4.3301,4.5104,0;2.5981,4.5104,0;.866,3.5104,0;6.9282,3.0104,0;3.4641,5.0104,0;7.2942,1.6444,0;7.2942,1.6444,0;7.4282,3.8764,0;5.5622,2.6444,0;5.9282,1.2783,0;8.2942,3.3764,0;8.6603,2.0104,0;0,3.0104,0;6.4282,2.1444,0;7.7942,2.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9641,6.0104,0;3.9641,6.0104,0;3.4641,6.5104,0;4.9462,3.5774,0;5.4462,4.4434,0;6.3122,3.9434,0;5.8122,3.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;4.0801,4.0774,0;4.5801,4.9434,0;2.3481,4.9434,0;2.8481,4.0774,0;.616,3.9434,0;1.116,3.0774,0;7.1782,4.3094,0;5.1292,2.3944,0;6.1782,.8453,0;8.7942,3.3764,0;8.6603,1.5104,0;

Duplicates CHEMBL101716_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101716_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101716_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101716_p0.sdf

Formula	C₁₄H₂₅NO₈P₂
MW	397.3
InChIKey	NLEBYIQAXOLPMG-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	2.77
logP	1.169
PSA	167.38
MR	92.653
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.69
PM7_Total_Energy_ev	-4960.27685
PM7_Electronic_Energy_ev	-39071.16813
PM7_Dipole_Debye	4.36138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	0.01
PM7_COSMO_Area_square_ang	343.88
PM7_COSMO_Volue_cubic_ang	454.67
PM7_Electron_Affinity_ev	-0.01
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	8.693
PM7_Global_Hardness_ev	4.3465
PM7_Global_Softness_ev	0.2300701714022777
PM7_Chemical_Potential_ev	-4.3365
PM7_Electronigativity_ev	4.3365
PM7_Back_Donation_Energy_ev	-1.086625
PM7_Electrophilicity_ev	2.1632615035085703
OPENEYE_Name	[1-hydroxy-4-[methyl(3-phenoxypropyl)amino]-1-phosphono-butyl]phosphonic acid
SMILES	c1ccc(cc1)OCCCN(C)CCCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	CN(CCCC(P(=O)(O)O)(P(=O)(O)O)O)CCCOc1ccccc1
InChI	1/C14H25NO8P2/c1-15(11-6-12-23-13-7-3-2-4-8-13)10-5-9-14(16,24(17,18)19)25(20,21)22/h2-4,7-8,16H,5-6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H
InChI_3D	1S/C14H25NO8P2/c1-15(11-6-12-23-13-7-3-2-4-8-13)10-5-9-14(16,24(17,18)19)25(20,21)22/h2-4,7-8,16H,5-6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)
AuxInfo	1/1/N:7,1,2,3,8,10,4,5,9,11,12,13,6,14,15,18,16,19,20,17,21,22,23,24,25/E:(3,4)(7,8)(17,18,19,20,21,22)(24,25)/gE:(1,2)/F:7,1,2,3,8,10,4,5,9,11,12,13,6,14,15,18,19,20,16,21,22,17,23,24,25/E:(3,4)(7,8)(17,18,20,21)(19,22)(24,25)/rA:50cCCCCCCCCCCCCCCNOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s8;s10;s10;s9;s7s11s12;;;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;3.4641,6.0104,0;5.1962,4.0104,0;6.0622,3.5104,0;1.7321,4.0104,0;4.3301,4.5104,0;2.5981,4.5104,0;.866,3.5104,0;6.9282,3.0104,0;3.4641,5.0104,0;7.2942,1.6444,0;7.2942,1.6444,0;7.4282,3.8764,0;5.5622,2.6444,0;5.9282,1.2783,0;8.2942,3.3764,0;8.6603,2.0104,0;0,3.0104,0;6.4282,2.1444,0;7.7942,2.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9641,6.0104,0;3.9641,6.0104,0;3.4641,6.5104,0;4.9462,3.5774,0;5.4462,4.4434,0;6.3122,3.9434,0;5.8122,3.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;4.0801,4.0774,0;4.5801,4.9434,0;2.3481,4.9434,0;2.8481,4.0774,0;.616,3.9434,0;1.116,3.0774,0;7.1782,4.3094,0;5.1292,2.3944,0;6.1782,.8453,0;8.7942,3.3764,0;8.6603,1.5104,0;
Duplicates	CHEMBL101716_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101716_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101716_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101716_p0.sdf