CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187412_s0_p0 (101835)

Formula C₄₁H₇₈NO₇P

MW 728.04

InChIKey SQQUREJUWZGOHU-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 41

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 12.56

logP 12.5584

PSA 127.12

MR 214.852

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -457.83871

PM7_Total_Energy_ev -8522.43454

PM7_Electronic_Energy_ev -95253.78097

PM7_Dipole_Debye 3.886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -0.196

PM7_COSMO_Area_square_ang 821.53

PM7_COSMO_Volue_cubic_ang 1042.22

PM7_Electron_Affinity_ev 0.196

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 9.177

PM7_Global_Hardness_ev 4.5885

PM7_Global_Softness_ev 0.2179361447096001

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -1.147125

PM7_Electrophilicity_ev 2.494436117467582

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-octadecoxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,40H,3-11,13,15-17,19,21-23,25,27-39,42H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,40H,3-11,13,15-17,19,21-23,25,27-39,42H2,1-2H3,(H,44,45)/b14-12-,20-18-,26-24-/t40-/m1/s1

AuxInfo 1/1/N:9,8,16,15,21,20,22,18,23,13,24,6,25,4,26,11,27,2,28,1,29,10,30,3,31,5,32,12,33,17,34,19,35,14,36,37,38,39,40,41,7,42,43,44,45,47,48,49,46,50/E:(44,45)/F:9,8,16,15,21,20,22,18,23,13,24,6,25,4,26,11,27,2,28,1,29,10,30,3,31,5,32,12,33,17,34,19,35,14,36,37,38,39,40,41,7,42,43,45,44,47,48,49,46,50/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s12;s13;s14s17;s15s18;s16;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;;s35;s36;;;s39s40;s36;d7;;;s7s41;s37s39;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s42;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,1.7321,0;-3,-1.7321,0;-4.5,6.0622,0;-.5,-6.0622,0;-21.8205,-2.2058,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4,5.1962,0;-1,-5.1962,0;-20.9545,-1.7058,0;-3,3.4641,0;-2,-3.4641,0;-3.5,4.3301,0;-1.5,-4.3301,0;-20.0885,-1.2058,0;-19.2224,-.7058,0;-18.3564,-.2058,0;-17.4904,.2942,0;-16.6244,.7942,0;-15.7583,1.2942,0;-14.8923,1.7942,0;-14.0263,2.2942,0;-13.1603,2.7942,0;-12.2942,3.2942,0;-11.4282,3.7942,0;-10.5622,4.2942,0;-9.6962,4.7942,0;-8.8301,5.2942,0;-7.9641,5.7942,0;-3.4019,11.8923,0;-7.0981,6.2942,0;-2.9019,11.0263,0;-5.366,7.2942,0;-3.634,8.2942,0;-4.5,7.7942,0;-3.9019,12.7583,0;-5.5,6.0622,0;-1.0359,9.7942,0;-1.4019,8.4282,0;-4,6.9282,0;-6.2321,6.7942,0;-2.4019,10.1603,0;-2.7679,8.7942,0;-1.9019,9.2942,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;-2.25,1.299,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-22.0705,-1.7727,0;-21.5705,-2.6388,0;-22.2535,-2.4558,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.433,4.9462,0;-3.567,5.4462,0;-1.433,-5.4462,0;-.567,-4.9462,0;-20.7045,-2.1388,0;-21.2045,-1.2727,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-19.8385,-1.6388,0;-20.3385,-.7727,0;-18.9724,-1.1388,0;-19.4724,-.2727,0;-18.1064,-.6388,0;-18.6064,.2272,0;-17.2404,-.1388,0;-17.7404,.7272,0;-16.3744,.3612,0;-16.8744,1.2272,0;-15.5083,.8612,0;-16.0083,1.7272,0;-14.6423,1.3612,0;-15.1423,2.2272,0;-13.7763,1.8612,0;-14.2763,2.7272,0;-12.9103,2.3612,0;-13.4103,3.2272,0;-12.0442,2.8612,0;-12.5442,3.7272,0;-11.1782,3.3612,0;-11.6782,4.2272,0;-10.3122,3.8612,0;-10.8122,4.7272,0;-9.4462,4.3612,0;-9.9462,5.2272,0;-8.5801,4.8612,0;-9.0801,5.7272,0;-7.7141,5.3612,0;-8.2141,6.2272,0;-3.8349,11.6423,0;-2.9689,12.1423,0;-6.8481,5.8612,0;-7.3481,6.7272,0;-2.4689,11.2763,0;-3.3349,10.7763,0;-5.616,7.7272,0;-5.116,6.8612,0;-3.884,8.7272,0;-3.384,7.8612,0;-4.75,8.2272,0;-4.4019,12.7583,0;-3.6519,13.1913,0;-.9019,8.4282,0;

Duplicates ChEBI187412_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187412_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187412_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187412_s0_p0.sdf

Formula	C₄₁H₇₈NO₇P
MW	728.04
InChIKey	SQQUREJUWZGOHU-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	41
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	12.56
logP	12.5584
PSA	127.12
MR	214.852
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-457.83871
PM7_Total_Energy_ev	-8522.43454
PM7_Electronic_Energy_ev	-95253.78097
PM7_Dipole_Debye	3.886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-0.196
PM7_COSMO_Area_square_ang	821.53
PM7_COSMO_Volue_cubic_ang	1042.22
PM7_Electron_Affinity_ev	0.196
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	9.177
PM7_Global_Hardness_ev	4.5885
PM7_Global_Softness_ev	0.2179361447096001
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-1.147125
PM7_Electrophilicity_ev	2.494436117467582
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-octadecoxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,40H,3-11,13,15-17,19,21-23,25,27-39,42H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,40H,3-11,13,15-17,19,21-23,25,27-39,42H2,1-2H3,(H,44,45)/b14-12-,20-18-,26-24-/t40-/m1/s1
AuxInfo	1/1/N:9,8,16,15,21,20,22,18,23,13,24,6,25,4,26,11,27,2,28,1,29,10,30,3,31,5,32,12,33,17,34,19,35,14,36,37,38,39,40,41,7,42,43,44,45,47,48,49,46,50/E:(44,45)/F:9,8,16,15,21,20,22,18,23,13,24,6,25,4,26,11,27,2,28,1,29,10,30,3,31,5,32,12,33,17,34,19,35,14,36,37,38,39,40,41,7,42,43,45,44,47,48,49,46,50/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s12;s13;s14s17;s15s18;s16;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;;s35;s36;;;s39s40;s36;d7;;;s7s41;s37s39;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s42;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,1.7321,0;-3,-1.7321,0;-4.5,6.0622,0;-.5,-6.0622,0;-21.8205,-2.2058,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4,5.1962,0;-1,-5.1962,0;-20.9545,-1.7058,0;-3,3.4641,0;-2,-3.4641,0;-3.5,4.3301,0;-1.5,-4.3301,0;-20.0885,-1.2058,0;-19.2224,-.7058,0;-18.3564,-.2058,0;-17.4904,.2942,0;-16.6244,.7942,0;-15.7583,1.2942,0;-14.8923,1.7942,0;-14.0263,2.2942,0;-13.1603,2.7942,0;-12.2942,3.2942,0;-11.4282,3.7942,0;-10.5622,4.2942,0;-9.6962,4.7942,0;-8.8301,5.2942,0;-7.9641,5.7942,0;-3.4019,11.8923,0;-7.0981,6.2942,0;-2.9019,11.0263,0;-5.366,7.2942,0;-3.634,8.2942,0;-4.5,7.7942,0;-3.9019,12.7583,0;-5.5,6.0622,0;-1.0359,9.7942,0;-1.4019,8.4282,0;-4,6.9282,0;-6.2321,6.7942,0;-2.4019,10.1603,0;-2.7679,8.7942,0;-1.9019,9.2942,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;-2.25,1.299,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-22.0705,-1.7727,0;-21.5705,-2.6388,0;-22.2535,-2.4558,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.433,4.9462,0;-3.567,5.4462,0;-1.433,-5.4462,0;-.567,-4.9462,0;-20.7045,-2.1388,0;-21.2045,-1.2727,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-19.8385,-1.6388,0;-20.3385,-.7727,0;-18.9724,-1.1388,0;-19.4724,-.2727,0;-18.1064,-.6388,0;-18.6064,.2272,0;-17.2404,-.1388,0;-17.7404,.7272,0;-16.3744,.3612,0;-16.8744,1.2272,0;-15.5083,.8612,0;-16.0083,1.7272,0;-14.6423,1.3612,0;-15.1423,2.2272,0;-13.7763,1.8612,0;-14.2763,2.7272,0;-12.9103,2.3612,0;-13.4103,3.2272,0;-12.0442,2.8612,0;-12.5442,3.7272,0;-11.1782,3.3612,0;-11.6782,4.2272,0;-10.3122,3.8612,0;-10.8122,4.7272,0;-9.4462,4.3612,0;-9.9462,5.2272,0;-8.5801,4.8612,0;-9.0801,5.7272,0;-7.7141,5.3612,0;-8.2141,6.2272,0;-3.8349,11.6423,0;-2.9689,12.1423,0;-6.8481,5.8612,0;-7.3481,6.7272,0;-2.4689,11.2763,0;-3.3349,10.7763,0;-5.616,7.7272,0;-5.116,6.8612,0;-3.884,8.7272,0;-3.384,7.8612,0;-4.75,8.2272,0;-4.4019,12.7583,0;-3.6519,13.1913,0;-.9019,8.4282,0;
Duplicates	ChEBI187412_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187412_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187412_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187412_s0_p0.sdf