CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07657_s0 (7141)

Formula C₂₀H₄₂NO₆P

MW 423.53

InChIKey SLLQAGCLXXPCKZ-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 23

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 5.0991

PSA 114.9

MR 114.413

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.61019

PM7_Total_Energy_ev -5162.10529

PM7_Electronic_Energy_ev -42836.94828

PM7_Dipole_Debye 5.42471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 495.96

PM7_COSMO_Volue_cubic_ang 555.89

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 2.577077626985021

OPENEYE_Name [(2~{R})-2-(dodecanoylamino)hexyl] 2-hydroxyethyl hydrogen phosphate

SMILES C(=O)(CCCCCCCCCCC)NC(CCCC)COP(=O)(O)OCCO

Canonical_SMILES CCCC[C@@H](NC(=O)CCCCCCCCCCC)CO[P@](=O)(OCCO)O

InChI 1/C20H42NO6P/c1-3-5-7-8-9-10-11-12-13-15-20(23)21-19(14-6-4-2)18-27-28(24,25)26-17-16-22/h19,22H,3-18H2,1-2H3,(H,21,23)(H,24,25)/f/h21,24H

InChI_3D 1S/C20H42NO6P/c1-3-5-7-8-9-10-11-12-13-15-20(23)21-19(14-6-4-2)18-27-28(24,25)26-17-16-22/h19,22H,3-18H2,1-2H3,(H,21,23)(H,24,25)/t19-/m1/s1

AuxInfo 1/1/N:2,3,5,6,8,9,11,13,15,14,12,10,7,16,4,17,18,19,20,1,21,24,22,23,25,26,27,28/E:(24,25)/F:2,3,5,6,8,9,11,13,15,14,12,10,7,16,4,17,18,19,20,1,21,24,22,25,23,26,27,28/rA:70cCCCCCCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13s14;s9;;s17;;s16s19;s1s20;d1;;s17;;s18;s19;d23s25s26s27;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;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;s21;s24;s25;/rC:;-5.5,-9.5263,0;-3.4641,3.7321,0;-.5,-.866,0;-5,-8.6603,0;-2.5981,3.2321,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.7321,2.7321,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-.866,2.2321,0;1.0981,-2.366,0;1.5981,-1.5,0;.866,1.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;3.4641,-.2679,0;.5981,-3.2321,0;3.0981,1.0981,0;2.0981,-.634,0;1.7321,.7321,0;2.5981,.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-3.2141,4.1651,0;-3.7141,3.299,0;-3.8971,3.9821,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.8481,2.799,0;-2.3481,3.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.4821,3.1651,0;-1.9821,2.299,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.116,1.799,0;-.616,2.6651,0;.6651,-2.116,0;1.5311,-2.616,0;2.0311,-1.75,0;1.1651,-1.25,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1,.866,0;.0981,-3.2321,0;3.5981,1.0981,0;

Duplicates DB07657_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07657_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07657_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07657_s0.sdf

Formula	C₂₀H₄₂NO₆P
MW	423.53
InChIKey	SLLQAGCLXXPCKZ-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	23
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	5.0991
PSA	114.9
MR	114.413
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.61019
PM7_Total_Energy_ev	-5162.10529
PM7_Electronic_Energy_ev	-42836.94828
PM7_Dipole_Debye	5.42471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	495.96
PM7_COSMO_Volue_cubic_ang	555.89
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	2.577077626985021
OPENEYE_Name	[(2~{R})-2-(dodecanoylamino)hexyl] 2-hydroxyethyl hydrogen phosphate
SMILES	C(=O)(CCCCCCCCCCC)NC(CCCC)COP(=O)(O)OCCO
Canonical_SMILES	CCCC[C@@H](NC(=O)CCCCCCCCCCC)CO[P@](=O)(OCCO)O
InChI	1/C20H42NO6P/c1-3-5-7-8-9-10-11-12-13-15-20(23)21-19(14-6-4-2)18-27-28(24,25)26-17-16-22/h19,22H,3-18H2,1-2H3,(H,21,23)(H,24,25)/f/h21,24H
InChI_3D	1S/C20H42NO6P/c1-3-5-7-8-9-10-11-12-13-15-20(23)21-19(14-6-4-2)18-27-28(24,25)26-17-16-22/h19,22H,3-18H2,1-2H3,(H,21,23)(H,24,25)/t19-/m1/s1
AuxInfo	1/1/N:2,3,5,6,8,9,11,13,15,14,12,10,7,16,4,17,18,19,20,1,21,24,22,23,25,26,27,28/E:(24,25)/F:2,3,5,6,8,9,11,13,15,14,12,10,7,16,4,17,18,19,20,1,21,24,22,25,23,26,27,28/rA:70cCCCCCCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13s14;s9;;s17;;s16s19;s1s20;d1;;s17;;s18;s19;d23s25s26s27;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;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;s21;s24;s25;/rC:;-5.5,-9.5263,0;-3.4641,3.7321,0;-.5,-.866,0;-5,-8.6603,0;-2.5981,3.2321,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.7321,2.7321,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-.866,2.2321,0;1.0981,-2.366,0;1.5981,-1.5,0;.866,1.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;3.4641,-.2679,0;.5981,-3.2321,0;3.0981,1.0981,0;2.0981,-.634,0;1.7321,.7321,0;2.5981,.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-3.2141,4.1651,0;-3.7141,3.299,0;-3.8971,3.9821,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.8481,2.799,0;-2.3481,3.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.4821,3.1651,0;-1.9821,2.299,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.116,1.799,0;-.616,2.6651,0;.6651,-2.116,0;1.5311,-2.616,0;2.0311,-1.75,0;1.1651,-1.25,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1,.866,0;.0981,-3.2321,0;3.5981,1.0981,0;
Duplicates	DB07657_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07657_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07657_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07657_s0.sdf