CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103321_s0 (3432)

Formula C₂₆H₅₆NO₅P

MW 493.71

InChIKey SRRWPKYVRSHESX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 89

Rotat_Bonds 26

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 7.11

logP 6.7976

PSA 74.8

MR 142.551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.05973

PM7_Total_Energy_ev -5789.65138

PM7_Electronic_Energy_ev -54361.46637

PM7_Dipole_Debye 10.83043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.7

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 603.38

PM7_COSMO_Volue_cubic_ang 709.19

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 7.7

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -3.9875

PM7_Electronigativity_ev 3.9875

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 2.1414351851851854

OPENEYE_Name [(3~{S})-4-hexadecoxy-3-methoxy-butyl]-[2-(trimethylammonio)ethoxy]phosphinate

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

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@H](CC[P@](=O)(OCC[N+](C)(C)C)O)OC

InChI 1/C26H56NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-25-26(30-5)20-24-33(28,29)32-23-21-27(2,3)4/h26H,6-25H2,1-5H3

InChI_3D 1S/C26H56NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-25-26(30-5)20-24-33(28,29)32-23-21-27(2,3)4/h26H,6-25H2,1-5H3/p+1/t26-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,25,24,26,27,28,29,30,31,32,33/E:(2,3,4)(28,29)/CRV:27+1,28-1/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;;s19;s21;;s20;s20s24;s2s3s4s21;;;s5s26;s22s24;s23;s25s28d29s32;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;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;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:;-23,3,0;-22,2,0;-22,4,0;-15,1,0;0,1,0;0,2,0;0,3,0;-1,3,0;-2,3,0;-3,3,0;-4,3,0;-5,3,0;-6,3,0;-7,3,0;-8,3,0;-9,3,0;-10,3,0;-11,3,0;-16,3,0;-21,3,0;-12,3,0;-20,3,0;-14,3,0;-17,3,0;-15,3,0;-22,3,0;-18,4,0;-18,2,0;-15,2,0;-13,3,0;-19,3,0;-18,3,0;.5,0,0;0,-.5,0;-.5,0,0;-23,2.5,0;-23,3.5,0;-23.5,3,0;-22.5,2,0;-21.5,2,0;-22,1.5,0;-21.5,4,0;-22.5,4,0;-22,4.5,0;-15.5,1,0;-14.5,1,0;-15,.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;0,3.5,0;.5,3,0;-1,2.5,0;-1,3.5,0;-2,2.5,0;-2,3.5,0;-3,2.5,0;-3,3.5,0;-4,3.5,0;-4,2.5,0;-5,3.5,0;-5,2.5,0;-6,3.5,0;-6,2.5,0;-7,3.5,0;-7,2.5,0;-8,3.5,0;-8,2.5,0;-9,3.5,0;-9,2.5,0;-10,2.5,0;-10,3.5,0;-11,3.5,0;-11,2.5,0;-16,2.5,0;-16,3.5,0;-21,3.5,0;-21,2.5,0;-12,3.5,0;-12,2.5,0;-20,2.5,0;-20,3.5,0;-14,2.5,0;-14,3.5,0;-17,3.5,0;-17,2.5,0;-15,3.5,0;

Duplicates CHEMBL103321_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103321_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103321_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103321_s0.sdf

Formula	C₂₆H₅₆NO₅P
MW	493.71
InChIKey	SRRWPKYVRSHESX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	89
Rotat_Bonds	26
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	7.11
logP	6.7976
PSA	74.8
MR	142.551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.05973
PM7_Total_Energy_ev	-5789.65138
PM7_Electronic_Energy_ev	-54361.46637
PM7_Dipole_Debye	10.83043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.7
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	603.38
PM7_COSMO_Volue_cubic_ang	709.19
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	7.7
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-3.9875
PM7_Electronigativity_ev	3.9875
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	2.1414351851851854
OPENEYE_Name	[(3~{S})-4-hexadecoxy-3-methoxy-butyl]-[2-(trimethylammonio)ethoxy]phosphinate
SMILES	CCCCCCCCCCCCCCCCOCC(CCP(=O)([O-])OCC[N+](C)(C)C)OC
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@H](CC[P@](=O)(OCC[N+](C)(C)C)O)OC
InChI	1/C26H56NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-25-26(30-5)20-24-33(28,29)32-23-21-27(2,3)4/h26H,6-25H2,1-5H3
InChI_3D	1S/C26H56NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-25-26(30-5)20-24-33(28,29)32-23-21-27(2,3)4/h26H,6-25H2,1-5H3/p+1/t26-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,25,24,26,27,28,29,30,31,32,33/E:(2,3,4)(28,29)/CRV:27+1,28-1/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;;s19;s21;;s20;s20s24;s2s3s4s21;;;s5s26;s22s24;s23;s25s28d29s32;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;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;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:;-23,3,0;-22,2,0;-22,4,0;-15,1,0;0,1,0;0,2,0;0,3,0;-1,3,0;-2,3,0;-3,3,0;-4,3,0;-5,3,0;-6,3,0;-7,3,0;-8,3,0;-9,3,0;-10,3,0;-11,3,0;-16,3,0;-21,3,0;-12,3,0;-20,3,0;-14,3,0;-17,3,0;-15,3,0;-22,3,0;-18,4,0;-18,2,0;-15,2,0;-13,3,0;-19,3,0;-18,3,0;.5,0,0;0,-.5,0;-.5,0,0;-23,2.5,0;-23,3.5,0;-23.5,3,0;-22.5,2,0;-21.5,2,0;-22,1.5,0;-21.5,4,0;-22.5,4,0;-22,4.5,0;-15.5,1,0;-14.5,1,0;-15,.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;0,3.5,0;.5,3,0;-1,2.5,0;-1,3.5,0;-2,2.5,0;-2,3.5,0;-3,2.5,0;-3,3.5,0;-4,3.5,0;-4,2.5,0;-5,3.5,0;-5,2.5,0;-6,3.5,0;-6,2.5,0;-7,3.5,0;-7,2.5,0;-8,3.5,0;-8,2.5,0;-9,3.5,0;-9,2.5,0;-10,2.5,0;-10,3.5,0;-11,3.5,0;-11,2.5,0;-16,2.5,0;-16,3.5,0;-21,3.5,0;-21,2.5,0;-12,3.5,0;-12,2.5,0;-20,2.5,0;-20,3.5,0;-14,2.5,0;-14,3.5,0;-17,3.5,0;-17,2.5,0;-15,3.5,0;
Duplicates	CHEMBL103321_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103321_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103321_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103321_s0.sdf