CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183653_s0_p0 (98442)

Formula C₂₉H₅₈NO₈P

MW 579.75

InChIKey ZLGYVWRJIZPQMM-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 96

Rotat_Bonds 32

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.43

logP 8.0758

PSA 144.19

MR 158.79

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -520.08732

PM7_Total_Energy_ev -7074.98663

PM7_Electronic_Energy_ev -77372.37461

PM7_Dipole_Debye 6.03949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev -0.48

PM7_COSMO_Area_square_ang 590.88

PM7_COSMO_Volue_cubic_ang 796.37

PM7_Electron_Affinity_ev 0.48

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 9.117

PM7_Global_Hardness_ev 4.5585

PM7_Global_Softness_ev 0.21937040693210486

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.139625

PM7_Electrophilicity_ev 2.7845214708785786

OPENEYE_Name [(2~{S})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxy-propyl] dodecanoate

SMILES C(=O)(CCCCCCCCCCC)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C29H58NO8P/c1-3-5-7-9-11-13-15-17-19-21-28(31)35-25-27(26-37-39(33,34)36-24-23-30)38-29(32)22-20-18-16-14-12-10-8-6-4-2/h27H,3-26,30H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C29H58NO8P/c1-3-5-7-9-11-13-15-17-19-21-28(31)35-25-27(26-37-39(33,34)36-24-23-30)38-29(32)22-20-18-16-14-12-10-8-6-4-2/h27H,3-26,30H2,1-2H3,(H,33,34)/t27-/m0/s1

AuxInfo 1/1/N:3,4,7,8,11,12,15,16,19,20,23,24,21,22,17,18,13,14,9,10,5,6,25,26,27,28,29,1,2,30,31,32,33,34,35,37,38,36,39/E:(33,34)/F:3,4,7,8,11,12,15,16,19,20,23,24,21,22,17,18,13,14,9,10,5,6,25,26,27,28,29,1,2,30,31,32,34,33,35,37,38,36,39/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s22;;s25;;;s27s28;s25;d1;d2;;;s1s27;s2s29;s26;s28;d33s34s37s38;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;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s34;/rC:;-1.634,2.366,0;-5.5,-9.5263,0;-1.634,13.366,0;-.5,-.866,0;-1.634,3.366,0;-5,-8.6603,0;-1.634,12.366,0;-1,-1.7321,0;-1.634,4.366,0;-4.5,-7.7942,0;-1.634,11.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-4,-6.9282,0;-1.634,10.366,0;-2,-3.4641,0;-1.634,6.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-3,-5.1962,0;-1.634,8.366,0;-5.5,3.866,0;-5.5,2.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,4.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.134,12.366,0;-1.134,12.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.134,11.366,0;-1.134,11.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.134,10.366,0;-1.134,10.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.134,9.366,0;-1.134,9.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.134,8.366,0;-1.134,8.366,0;-5,3.866,0;-6,3.866,0;-6,2.866,0;-5,2.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.067,5.116,0;-5.933,5.116,0;-5.933,-.384,0;

Duplicates ChEBI183653_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183653_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183653_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183653_s0_p0.sdf

Formula	C₂₉H₅₈NO₈P
MW	579.75
InChIKey	ZLGYVWRJIZPQMM-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	96
Rotat_Bonds	32
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.43
logP	8.0758
PSA	144.19
MR	158.79
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-520.08732
PM7_Total_Energy_ev	-7074.98663
PM7_Electronic_Energy_ev	-77372.37461
PM7_Dipole_Debye	6.03949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	-0.48
PM7_COSMO_Area_square_ang	590.88
PM7_COSMO_Volue_cubic_ang	796.37
PM7_Electron_Affinity_ev	0.48
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	9.117
PM7_Global_Hardness_ev	4.5585
PM7_Global_Softness_ev	0.21937040693210486
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.139625
PM7_Electrophilicity_ev	2.7845214708785786
OPENEYE_Name	[(2~{S})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxy-propyl] dodecanoate
SMILES	C(=O)(CCCCCCCCCCC)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C29H58NO8P/c1-3-5-7-9-11-13-15-17-19-21-28(31)35-25-27(26-37-39(33,34)36-24-23-30)38-29(32)22-20-18-16-14-12-10-8-6-4-2/h27H,3-26,30H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C29H58NO8P/c1-3-5-7-9-11-13-15-17-19-21-28(31)35-25-27(26-37-39(33,34)36-24-23-30)38-29(32)22-20-18-16-14-12-10-8-6-4-2/h27H,3-26,30H2,1-2H3,(H,33,34)/t27-/m0/s1
AuxInfo	1/1/N:3,4,7,8,11,12,15,16,19,20,23,24,21,22,17,18,13,14,9,10,5,6,25,26,27,28,29,1,2,30,31,32,33,34,35,37,38,36,39/E:(33,34)/F:3,4,7,8,11,12,15,16,19,20,23,24,21,22,17,18,13,14,9,10,5,6,25,26,27,28,29,1,2,30,31,32,34,33,35,37,38,36,39/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s22;;s25;;;s27s28;s25;d1;d2;;;s1s27;s2s29;s26;s28;d33s34s37s38;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;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s34;/rC:;-1.634,2.366,0;-5.5,-9.5263,0;-1.634,13.366,0;-.5,-.866,0;-1.634,3.366,0;-5,-8.6603,0;-1.634,12.366,0;-1,-1.7321,0;-1.634,4.366,0;-4.5,-7.7942,0;-1.634,11.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-4,-6.9282,0;-1.634,10.366,0;-2,-3.4641,0;-1.634,6.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-3,-5.1962,0;-1.634,8.366,0;-5.5,3.866,0;-5.5,2.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,4.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.134,12.366,0;-1.134,12.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.134,11.366,0;-1.134,11.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.134,10.366,0;-1.134,10.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.134,9.366,0;-1.134,9.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.134,8.366,0;-1.134,8.366,0;-5,3.866,0;-6,3.866,0;-6,2.866,0;-5,2.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.067,5.116,0;-5.933,5.116,0;-5.933,-.384,0;
Duplicates	ChEBI183653_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183653_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183653_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183653_s0_p0.sdf