CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187453_s0 (101875)

Formula C₂₁H₄₆NO₆P

MW 439.57

InChIKey CVTCBGUQBZQGEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 22

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 4.7787

PSA 84.03

MR 119.601

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.3564

PM7_Total_Energy_ev -5335.86831

PM7_Electronic_Energy_ev -48711.91493

PM7_Dipole_Debye 17.72842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.963

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 488.85

PM7_COSMO_Volue_cubic_ang 613.82

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 7.963

PM7_Energy_Gap_ev 7.171

PM7_Global_Hardness_ev 3.5855

PM7_Global_Softness_ev 0.2789011295495747

PM7_Chemical_Potential_ev -4.3775

PM7_Electronigativity_ev 4.3775

PM7_Back_Donation_Energy_ev -0.896375

PM7_Electrophilicity_ev 2.672222319062892

OPENEYE_Name [(2~{R})-3-dodecoxy-2-methoxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

Canonical_SMILES CCCCCCCCCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)OC

InChI 1/C21H46NO6P/c1-6-7-8-9-10-11-12-13-14-15-17-26-19-21(25-5)20-28-29(23,24)27-18-16-22(2,3)4/h21H,6-20H2,1-5H3

InChI_3D 1S/C21H46NO6P/c1-6-7-8-9-10-11-12-13-14-15-17-26-19-21(25-5)20-28-29(23,24)27-18-16-22(2,3)4/h21H,6-20H2,1-5H3/p+1/t21-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29/E:(2,3,4)(23,24)/CRV:22+1,23-1/rA:75cCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;;s15;s16;;;s19s20;s2s3s4s16;;;s5s21;s17s19;s18;s20;s23d24s27s28;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;/rC:;14,8,0;13,9,0;13,7,0;6,6,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;1,8,0;2,8,0;12,8,0;3,8,0;11,8,0;5,8,0;7,8,0;6,8,0;13,8,0;9,7,0;9,9,0;6,7,0;4,8,0;10,8,0;8,8,0;9,8,0;.5,0,0;0,-.5,0;-.5,0,0;14,8.5,0;14.5,8,0;14,7.5,0;13.5,9,0;12.5,9,0;13,9.5,0;12.5,7,0;13.5,7,0;13,6.5,0;5.5,6,0;6.5,6,0;6,5.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;.5,6,0;-.5,6,0;.5,7,0;-.5,7,0;0,8.5,0;-.5,8,0;1,7.5,0;1,8.5,0;2,7.5,0;2,8.5,0;12,8.5,0;12,7.5,0;3,7.5,0;3,8.5,0;11,8.5,0;11,7.5,0;5,8.5,0;5,7.5,0;7,7.5,0;7,8.5,0;6,8.5,0;

Duplicates ChEBI187453_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187453_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187453_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187453_s0.sdf

Formula	C₂₁H₄₆NO₆P
MW	439.57
InChIKey	CVTCBGUQBZQGEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	22
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	4.7787
PSA	84.03
MR	119.601
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.3564
PM7_Total_Energy_ev	-5335.86831
PM7_Electronic_Energy_ev	-48711.91493
PM7_Dipole_Debye	17.72842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.963
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	488.85
PM7_COSMO_Volue_cubic_ang	613.82
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	7.963
PM7_Energy_Gap_ev	7.171
PM7_Global_Hardness_ev	3.5855
PM7_Global_Softness_ev	0.2789011295495747
PM7_Chemical_Potential_ev	-4.3775
PM7_Electronigativity_ev	4.3775
PM7_Back_Donation_Energy_ev	-0.896375
PM7_Electrophilicity_ev	2.672222319062892
OPENEYE_Name	[(2~{R})-3-dodecoxy-2-methoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
Canonical_SMILES	CCCCCCCCCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)OC
InChI	1/C21H46NO6P/c1-6-7-8-9-10-11-12-13-14-15-17-26-19-21(25-5)20-28-29(23,24)27-18-16-22(2,3)4/h21H,6-20H2,1-5H3
InChI_3D	1S/C21H46NO6P/c1-6-7-8-9-10-11-12-13-14-15-17-26-19-21(25-5)20-28-29(23,24)27-18-16-22(2,3)4/h21H,6-20H2,1-5H3/p+1/t21-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29/E:(2,3,4)(23,24)/CRV:22+1,23-1/rA:75cCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;;s15;s16;;;s19s20;s2s3s4s16;;;s5s21;s17s19;s18;s20;s23d24s27s28;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;/rC:;14,8,0;13,9,0;13,7,0;6,6,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;1,8,0;2,8,0;12,8,0;3,8,0;11,8,0;5,8,0;7,8,0;6,8,0;13,8,0;9,7,0;9,9,0;6,7,0;4,8,0;10,8,0;8,8,0;9,8,0;.5,0,0;0,-.5,0;-.5,0,0;14,8.5,0;14.5,8,0;14,7.5,0;13.5,9,0;12.5,9,0;13,9.5,0;12.5,7,0;13.5,7,0;13,6.5,0;5.5,6,0;6.5,6,0;6,5.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;.5,6,0;-.5,6,0;.5,7,0;-.5,7,0;0,8.5,0;-.5,8,0;1,7.5,0;1,8.5,0;2,7.5,0;2,8.5,0;12,8.5,0;12,7.5,0;3,7.5,0;3,8.5,0;11,8.5,0;11,7.5,0;5,8.5,0;5,7.5,0;7,7.5,0;7,8.5,0;6,8.5,0;
Duplicates	ChEBI187453_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187453_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187453_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187453_s0.sdf