CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187114_s0 (101559)

Formula C₂₅H₅₄NO₇P

MW 511.68

InChIKey BRRAOCFWJYNWFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 88

Rotat_Bonds 27

Unbranched_Chain 14

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.45

logP 5.3099

PSA 104.26

MR 139.991

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.03019

PM7_Total_Energy_ev -6230.97025

PM7_Electronic_Energy_ev -57130.33874

PM7_Dipole_Debye 13.42413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.974

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 581.48

PM7_COSMO_Volue_cubic_ang 684.8

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 7.974

PM7_Energy_Gap_ev 7.362

PM7_Global_Hardness_ev 3.681

PM7_Global_Softness_ev 0.271665308340125

PM7_Chemical_Potential_ev -4.293

PM7_Electronigativity_ev 4.293

PM7_Back_Donation_Energy_ev -0.92025

PM7_Electrophilicity_ev 2.503375305623472

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxyhexadecoxy]propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C25H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(30-5)23-31-21-24(27)22-33-34(28,29)32-20-19-26(2,3)4/h24-25,27H,6-23H2,1-5H3

InChI_3D 1S/C25H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(30-5)23-31-21-24(27)22-33-34(28,29)32-20-19-26(2,3)4/h24-25,27H,6-23H2,1-5H3/p+1/t24-,25+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,23,21,25,24,26,29,27,28,30,31,32,33,34/E:(2,3,4)(28,29)/CRV:26+1,28-1/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;;s19;;;;s18s21;s22s23;s2s3s4s19;;;s25;s5s24;s21s22;s20;s23;s27d28s32s33;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;s25;s29;/rC:;-22,4,0;-21,3,0;-21,5,0;-10,6,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-9,4,0;-20,4,0;-19,4,0;-11,4,0;-13,4,0;-15,4,0;-10,4,0;-14,4,0;-21,4,0;-17,5,0;-17,3,0;-14,3,0;-10,5,0;-12,4,0;-18,4,0;-16,4,0;-17,4,0;.5,0,0;0,-.5,0;-.5,0,0;-22,3.5,0;-22.5,4,0;-22,4.5,0;-21.5,3,0;-20.5,3,0;-21,2.5,0;-20.5,5,0;-21.5,5,0;-21,5.5,0;-9.5,6,0;-10.5,6,0;-10,6.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,4.5,0;-3,3.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-9,4.5,0;-9,3.5,0;-20,4.5,0;-20,3.5,0;-19,3.5,0;-19,4.5,0;-11,3.5,0;-11,4.5,0;-13,4.5,0;-13,3.5,0;-15,4.5,0;-15,3.5,0;-10,3.5,0;-14,4.5,0;-13.567,2.75,0;

Duplicates ChEBI187114_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187114_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187114_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187114_s0.sdf

Formula	C₂₅H₅₄NO₇P
MW	511.68
InChIKey	BRRAOCFWJYNWFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	88
Rotat_Bonds	27
Unbranched_Chain	14
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.45
logP	5.3099
PSA	104.26
MR	139.991
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.03019
PM7_Total_Energy_ev	-6230.97025
PM7_Electronic_Energy_ev	-57130.33874
PM7_Dipole_Debye	13.42413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.974
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	581.48
PM7_COSMO_Volue_cubic_ang	684.8
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	7.974
PM7_Energy_Gap_ev	7.362
PM7_Global_Hardness_ev	3.681
PM7_Global_Softness_ev	0.271665308340125
PM7_Chemical_Potential_ev	-4.293
PM7_Electronigativity_ev	4.293
PM7_Back_Donation_Energy_ev	-0.92025
PM7_Electrophilicity_ev	2.503375305623472
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxyhexadecoxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	CCCCCCCCCCCCCCC(COCC(COP(=O)([O-])OCC[N+](C)(C)C)O)OC
Canonical_SMILES	CCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O)OC
InChI	1/C25H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(30-5)23-31-21-24(27)22-33-34(28,29)32-20-19-26(2,3)4/h24-25,27H,6-23H2,1-5H3
InChI_3D	1S/C25H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(30-5)23-31-21-24(27)22-33-34(28,29)32-20-19-26(2,3)4/h24-25,27H,6-23H2,1-5H3/p+1/t24-,25+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,23,21,25,24,26,29,27,28,30,31,32,33,34/E:(2,3,4)(28,29)/CRV:26+1,28-1/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;;s19;;;;s18s21;s22s23;s2s3s4s19;;;s25;s5s24;s21s22;s20;s23;s27d28s32s33;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;s25;s29;/rC:;-22,4,0;-21,3,0;-21,5,0;-10,6,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-9,4,0;-20,4,0;-19,4,0;-11,4,0;-13,4,0;-15,4,0;-10,4,0;-14,4,0;-21,4,0;-17,5,0;-17,3,0;-14,3,0;-10,5,0;-12,4,0;-18,4,0;-16,4,0;-17,4,0;.5,0,0;0,-.5,0;-.5,0,0;-22,3.5,0;-22.5,4,0;-22,4.5,0;-21.5,3,0;-20.5,3,0;-21,2.5,0;-20.5,5,0;-21.5,5,0;-21,5.5,0;-9.5,6,0;-10.5,6,0;-10,6.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,4.5,0;-3,3.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-9,4.5,0;-9,3.5,0;-20,4.5,0;-20,3.5,0;-19,3.5,0;-19,4.5,0;-11,3.5,0;-11,4.5,0;-13,4.5,0;-13,3.5,0;-15,4.5,0;-15,3.5,0;-10,3.5,0;-14,4.5,0;-13.567,2.75,0;
Duplicates	ChEBI187114_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187114_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187114_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187114_s0.sdf