CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09031_s0 (8680)

Formula C₂₁H₄₆NO₄P

MW 407.57

InChIKey PQLXHQMOHUQAKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 21

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.52

logP 6.3075

PSA 65.57

MR 117.431

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.20579

PM7_Total_Energy_ev -4745.86344

PM7_Electronic_Energy_ev -39444.67015

PM7_Dipole_Debye 22.10059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.625

PM7_LUMO_Energy_ev -1.418

PM7_COSMO_Area_square_ang 498.25

PM7_COSMO_Volue_cubic_ang 576.93

PM7_Electron_Affinity_ev 1.418

PM7_Ionization_Energy_ev 7.625

PM7_Energy_Gap_ev 6.207

PM7_Global_Hardness_ev 3.1035

PM7_Global_Softness_ev 0.3222168519413565

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -0.775875

PM7_Electrophilicity_ev 3.293694578701466

OPENEYE_Name hexadecyl 2-(trimethylammonio)ethyl phosphate

SMILES CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C

Canonical_SMILES CCCCCCCCCCCCCCCCO[P@](=O)(OCC[N+](C)(C)C)O

InChI 1/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3

InChI_3D 1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3/p+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27/E:(2,3,4)(23,24)/CRV:22+1,23-1/rA:73cCCCCCCCCCCCCCCCCCCCCCN+O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;;s18;s19;s2s3s4s19;;;s20;s21;s23d24s25s26;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;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;s20;s21;s21;/rC:;-20,2,0;-19,1,0;-19,3,0;0,1,0;0,2,0;-1,2,0;-2,2,0;-3,2,0;-4,2,0;-5,2,0;-6,2,0;-7,2,0;-8,2,0;-9,2,0;-10,2,0;-11,2,0;-12,2,0;-18,2,0;-13,2,0;-17,2,0;-19,2,0;-15,1,0;-15,3,0;-14,2,0;-16,2,0;-15,2,0;.5,0,0;0,-.5,0;-.5,0,0;-20,2.5,0;-20,1.5,0;-20.5,2,0;-19.5,1,0;-18.5,1,0;-19,.5,0;-18.5,3,0;-19.5,3,0;-19,3.5,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,1.5,0;-1,2.5,0;-2,1.5,0;-2,2.5,0;-3,1.5,0;-3,2.5,0;-4,1.5,0;-4,2.5,0;-5,1.5,0;-5,2.5,0;-6,2.5,0;-6,1.5,0;-7,2.5,0;-7,1.5,0;-8,2.5,0;-8,1.5,0;-9,2.5,0;-9,1.5,0;-10,2.5,0;-10,1.5,0;-11,2.5,0;-11,1.5,0;-12,2.5,0;-12,1.5,0;-18,2.5,0;-18,1.5,0;-13,2.5,0;-13,1.5,0;-17,1.5,0;-17,2.5,0;

Duplicates DB09031_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09031_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09031_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09031_s0.sdf

Formula	C₂₁H₄₆NO₄P
MW	407.57
InChIKey	PQLXHQMOHUQAKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	21
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.52
logP	6.3075
PSA	65.57
MR	117.431
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.20579
PM7_Total_Energy_ev	-4745.86344
PM7_Electronic_Energy_ev	-39444.67015
PM7_Dipole_Debye	22.10059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.625
PM7_LUMO_Energy_ev	-1.418
PM7_COSMO_Area_square_ang	498.25
PM7_COSMO_Volue_cubic_ang	576.93
PM7_Electron_Affinity_ev	1.418
PM7_Ionization_Energy_ev	7.625
PM7_Energy_Gap_ev	6.207
PM7_Global_Hardness_ev	3.1035
PM7_Global_Softness_ev	0.3222168519413565
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-0.775875
PM7_Electrophilicity_ev	3.293694578701466
OPENEYE_Name	hexadecyl 2-(trimethylammonio)ethyl phosphate
SMILES	CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCO[P@](=O)(OCC[N+](C)(C)C)O
InChI	1/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3
InChI_3D	1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3/p+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27/E:(2,3,4)(23,24)/CRV:22+1,23-1/rA:73cCCCCCCCCCCCCCCCCCCCCCN+O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;;s18;s19;s2s3s4s19;;;s20;s21;s23d24s25s26;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;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;s20;s21;s21;/rC:;-20,2,0;-19,1,0;-19,3,0;0,1,0;0,2,0;-1,2,0;-2,2,0;-3,2,0;-4,2,0;-5,2,0;-6,2,0;-7,2,0;-8,2,0;-9,2,0;-10,2,0;-11,2,0;-12,2,0;-18,2,0;-13,2,0;-17,2,0;-19,2,0;-15,1,0;-15,3,0;-14,2,0;-16,2,0;-15,2,0;.5,0,0;0,-.5,0;-.5,0,0;-20,2.5,0;-20,1.5,0;-20.5,2,0;-19.5,1,0;-18.5,1,0;-19,.5,0;-18.5,3,0;-19.5,3,0;-19,3.5,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,1.5,0;-1,2.5,0;-2,1.5,0;-2,2.5,0;-3,1.5,0;-3,2.5,0;-4,1.5,0;-4,2.5,0;-5,1.5,0;-5,2.5,0;-6,2.5,0;-6,1.5,0;-7,2.5,0;-7,1.5,0;-8,2.5,0;-8,1.5,0;-9,2.5,0;-9,1.5,0;-10,2.5,0;-10,1.5,0;-11,2.5,0;-11,1.5,0;-12,2.5,0;-12,1.5,0;-18,2.5,0;-18,1.5,0;-13,2.5,0;-13,1.5,0;-17,1.5,0;-17,2.5,0;
Duplicates	DB09031_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09031_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09031_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09031_s0.sdf