CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08180_p0 (7749)

Formula C₁₉H₃₇NO₇P₂

MW 453.45

InChIKey OEMBPHBKZPOPBN-HBAFCJMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 4.9538

PSA 136.15

MR 117.903

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -437.47901

PM7_Total_Energy_ev -5443.01959

PM7_Electronic_Energy_ev -49188.12817

PM7_Dipole_Debye 1.68964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -1.586

PM7_COSMO_Area_square_ang 413.89

PM7_COSMO_Volue_cubic_ang 579.85

PM7_Electron_Affinity_ev 1.586

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.12

PM7_Global_Hardness_ev 3.56

PM7_Global_Softness_ev 0.2808988764044944

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -0.89

PM7_Electrophilicity_ev 3.7192859550561796

OPENEYE_Name 2-[methyl-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]ethyl phosphono hydrogen phosphate

SMILES C(=C(C)C)CCC(=CCCC(=CCCN(C)CCOP(=O)(O)OP(=O)(O)O)C)C

Canonical_SMILES CN(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)CCO[P@@](=O)(OP(=O)(O)O)O

InChI 1/C19H37NO7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/f/h21-22,24H

InChI_3D 1S/C19H37NO7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+

AuxInfo 1/1/N:7,8,9,10,11,12,13,14,1,15,2,16,3,17,18,19,4,5,6,20,21,23,24,22,25,26,27,28,29/E:(1,2)(21,22,23)(24,25)/F:7,8,9,10,11,12,13,14,1,15,2,16,3,17,18,19,4,5,6,20,23,24,21,25,22,26,27,28,29/E:(1,2)(21,22)/rA:66cCCCCCCCCCCCCCCCCCCCNOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;;s1;s2;s3;s5s12;s6s13;s14;;s18;s11s17s18;;;;;;s19;;d21s23s24s27;d22s25s26s27;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;/rC:;-1,3.4641,0;2.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;2,3.4641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,2.5981,0;6,5.1962,0;-.5,.866,0;0,3.4641,0;3.5,4.3301,0;-1,1.7321,0;1,3.4641,0;4.5,4.3301,0;6,3.4641,0;6.5,2.5981,0;5.5,4.3301,0;10.0981,2.366,0;6.634,.366,0;8.7321,2.7321,0;9.7321,1,0;8,0,0;7,1.7321,0;8.366,1.366,0;9.2321,1.866,0;7.5,.866,0;.5,0,0;-1.25,3.8971,0;2.25,4.7631,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.933,2.8481,0;2.067,2.3481,0;2.75,2.1651,0;6.433,4.9462,0;5.567,5.4462,0;6.25,5.6292,0;-.067,1.116,0;-.933,.616,0;0,3.9641,0;0,2.9641,0;3.5,3.8301,0;3.5,4.8301,0;-1.433,1.4821,0;-.567,1.9821,0;1,2.9641,0;1,3.9641,0;4.5,3.8301,0;4.5,4.8301,0;6.433,3.7141,0;5.567,3.2141,0;6.067,2.3481,0;6.933,2.8481,0;8.9821,3.1651,0;9.4821,.567,0;7.75,-.433,0;

Duplicates DB08180_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08180_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08180_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08180_p0.sdf

Formula	C₁₉H₃₇NO₇P₂
MW	453.45
InChIKey	OEMBPHBKZPOPBN-HBAFCJMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	4.9538
PSA	136.15
MR	117.903
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-437.47901
PM7_Total_Energy_ev	-5443.01959
PM7_Electronic_Energy_ev	-49188.12817
PM7_Dipole_Debye	1.68964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-1.586
PM7_COSMO_Area_square_ang	413.89
PM7_COSMO_Volue_cubic_ang	579.85
PM7_Electron_Affinity_ev	1.586
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.12
PM7_Global_Hardness_ev	3.56
PM7_Global_Softness_ev	0.2808988764044944
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-0.89
PM7_Electrophilicity_ev	3.7192859550561796
OPENEYE_Name	2-[methyl-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]ethyl phosphono hydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCN(C)CCOP(=O)(O)OP(=O)(O)O)C)C
Canonical_SMILES	CN(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)CCO[P@@](=O)(OP(=O)(O)O)O
InChI	1/C19H37NO7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/f/h21-22,24H
InChI_3D	1S/C19H37NO7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+
AuxInfo	1/1/N:7,8,9,10,11,12,13,14,1,15,2,16,3,17,18,19,4,5,6,20,21,23,24,22,25,26,27,28,29/E:(1,2)(21,22,23)(24,25)/F:7,8,9,10,11,12,13,14,1,15,2,16,3,17,18,19,4,5,6,20,23,24,21,25,22,26,27,28,29/E:(1,2)(21,22)/rA:66cCCCCCCCCCCCCCCCCCCCNOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;;s1;s2;s3;s5s12;s6s13;s14;;s18;s11s17s18;;;;;;s19;;d21s23s24s27;d22s25s26s27;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;/rC:;-1,3.4641,0;2.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;2,3.4641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,2.5981,0;6,5.1962,0;-.5,.866,0;0,3.4641,0;3.5,4.3301,0;-1,1.7321,0;1,3.4641,0;4.5,4.3301,0;6,3.4641,0;6.5,2.5981,0;5.5,4.3301,0;10.0981,2.366,0;6.634,.366,0;8.7321,2.7321,0;9.7321,1,0;8,0,0;7,1.7321,0;8.366,1.366,0;9.2321,1.866,0;7.5,.866,0;.5,0,0;-1.25,3.8971,0;2.25,4.7631,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.933,2.8481,0;2.067,2.3481,0;2.75,2.1651,0;6.433,4.9462,0;5.567,5.4462,0;6.25,5.6292,0;-.067,1.116,0;-.933,.616,0;0,3.9641,0;0,2.9641,0;3.5,3.8301,0;3.5,4.8301,0;-1.433,1.4821,0;-.567,1.9821,0;1,2.9641,0;1,3.9641,0;4.5,3.8301,0;4.5,4.8301,0;6.433,3.7141,0;5.567,3.2141,0;6.067,2.3481,0;6.933,2.8481,0;8.9821,3.1651,0;9.4821,.567,0;7.75,-.433,0;
Duplicates	DB08180_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08180_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08180_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08180_p0.sdf