CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03827_s0 (4118)

Formula C₂₁H₄₂NO₇P

MW 451.54

InChIKey BRTDPJPTKQNAET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.9003

PSA 108.94

MR 118.916

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.54324

PM7_Total_Energy_ev -5577.49966

PM7_Electronic_Energy_ev -52167.52347

PM7_Dipole_Debye 17.2631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.953

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 457.58

PM7_COSMO_Volue_cubic_ang 612.96

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 7.953

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -4.2635

PM7_Electronigativity_ev 4.2635

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 2.463400494646971

OPENEYE_Name [(3~{S})-3,4-di(hexanoyloxy)butyl]-[2-(trimethylammonio)ethoxy]phosphinate

SMILES C(=O)(CCCCC)OCC(CCP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

Canonical_SMILES CCCCCC(=O)O[C@@H](CC[P@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCC

InChI 1/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3

InChI_3D 1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/p+1/t19-/m0/s1

AuxInfo 1/0/N:3,4,5,6,7,10,11,14,15,12,13,8,9,16,17,18,20,19,21,1,2,22,24,25,23,26,27,29,28,30/E:(3,4,5)(25,26)/CRV:22+1,25-1/rA:72cCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10s12;s11s13;;;s17;;s16;s16s19;s5s6s7s17;;d1;d2;;s1s19;s2s21;s18;s20s23d26s29;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;2.2321,2.5981,0;-2.5,-4.3301,0;6.5622,.0981,0;4.5,9.5263,0;4.866,8.1603,0;3.134,9.1603,0;-.5,-.866,0;3.0981,2.0981,0;-2,-3.4641,0;5.6962,.5981,0;-1,-1.7321,0;3.9641,1.5981,0;-1.5,-2.5981,0;4.8301,1.0981,0;1,3.4641,0;3.5,7.7942,0;3,6.9282,0;0,1.7321,0;1.5,4.3301,0;.5,2.5981,0;4,8.6603,0;2.866,4.6962,0;1,0,0;2.2321,3.5981,0;1.134,5.6962,0;-.5,.866,0;1.366,2.0981,0;2.5,6.0622,0;2,5.1962,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;6.3122,-.3349,0;6.8122,.5311,0;6.9952,-.1519,0;4.067,9.7763,0;4.933,9.2763,0;4.75,9.9593,0;4.616,7.7272,0;5.116,8.5933,0;5.299,7.9103,0;2.884,8.7272,0;3.384,9.5933,0;2.701,9.4103,0;-.067,-1.116,0;-.933,-.616,0;2.8481,1.6651,0;3.3481,2.5311,0;-2.433,-3.2141,0;-1.567,-3.7141,0;5.9462,1.0311,0;5.4462,.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.7141,1.1651,0;4.2141,2.0311,0;-1.933,-2.3481,0;-1.067,-2.8481,0;5.0801,1.5311,0;4.5801,.6651,0;1.433,3.2141,0;.567,3.7141,0;3.933,7.5442,0;3.067,8.0442,0;2.567,7.1782,0;3.433,6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;

Duplicates DB03827_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03827_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03827_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03827_s0.sdf

Formula	C₂₁H₄₂NO₇P
MW	451.54
InChIKey	BRTDPJPTKQNAET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.9003
PSA	108.94
MR	118.916
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.54324
PM7_Total_Energy_ev	-5577.49966
PM7_Electronic_Energy_ev	-52167.52347
PM7_Dipole_Debye	17.2631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.953
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	457.58
PM7_COSMO_Volue_cubic_ang	612.96
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	7.953
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-4.2635
PM7_Electronigativity_ev	4.2635
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	2.463400494646971
OPENEYE_Name	[(3~{S})-3,4-di(hexanoyloxy)butyl]-[2-(trimethylammonio)ethoxy]phosphinate
SMILES	C(=O)(CCCCC)OCC(CCP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
Canonical_SMILES	CCCCCC(=O)O[C@@H](CC[P@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCC
InChI	1/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3
InChI_3D	1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/p+1/t19-/m0/s1
AuxInfo	1/0/N:3,4,5,6,7,10,11,14,15,12,13,8,9,16,17,18,20,19,21,1,2,22,24,25,23,26,27,29,28,30/E:(3,4,5)(25,26)/CRV:22+1,25-1/rA:72cCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10s12;s11s13;;;s17;;s16;s16s19;s5s6s7s17;;d1;d2;;s1s19;s2s21;s18;s20s23d26s29;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;2.2321,2.5981,0;-2.5,-4.3301,0;6.5622,.0981,0;4.5,9.5263,0;4.866,8.1603,0;3.134,9.1603,0;-.5,-.866,0;3.0981,2.0981,0;-2,-3.4641,0;5.6962,.5981,0;-1,-1.7321,0;3.9641,1.5981,0;-1.5,-2.5981,0;4.8301,1.0981,0;1,3.4641,0;3.5,7.7942,0;3,6.9282,0;0,1.7321,0;1.5,4.3301,0;.5,2.5981,0;4,8.6603,0;2.866,4.6962,0;1,0,0;2.2321,3.5981,0;1.134,5.6962,0;-.5,.866,0;1.366,2.0981,0;2.5,6.0622,0;2,5.1962,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;6.3122,-.3349,0;6.8122,.5311,0;6.9952,-.1519,0;4.067,9.7763,0;4.933,9.2763,0;4.75,9.9593,0;4.616,7.7272,0;5.116,8.5933,0;5.299,7.9103,0;2.884,8.7272,0;3.384,9.5933,0;2.701,9.4103,0;-.067,-1.116,0;-.933,-.616,0;2.8481,1.6651,0;3.3481,2.5311,0;-2.433,-3.2141,0;-1.567,-3.7141,0;5.9462,1.0311,0;5.4462,.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.7141,1.1651,0;4.2141,2.0311,0;-1.933,-2.3481,0;-1.067,-2.8481,0;5.0801,1.5311,0;4.5801,.6651,0;1.433,3.2141,0;.567,3.7141,0;3.933,7.5442,0;3.067,8.0442,0;2.567,7.1782,0;3.433,6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;
Duplicates	DB03827_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03827_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03827_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03827_s0.sdf