CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185421_s0_p7 (100053)

Formula C₄₁H₇₂NO₇P

MW 722

InChIKey OTJLEFPWTYBLNF-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 38

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.61

logP 10.8169

PSA 128.74

MR 214.687

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.90383

PM7_Total_Energy_ev -8438.44645

PM7_Electronic_Energy_ev -112014.72366

PM7_Dipole_Debye 5.87983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev 0.634

PM7_COSMO_Area_square_ang 641.47

PM7_COSMO_Volue_cubic_ang 1020.36

PM7_Electron_Affinity_ev -0.634

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 9.407

PM7_Global_Hardness_ev 4.7035

PM7_Global_Softness_ev 0.21260763261401083

PM7_Chemical_Potential_ev -4.0695

PM7_Electronigativity_ev 4.0695

PM7_Back_Donation_Energy_ev -1.175875

PM7_Electrophilicity_ev 1.7604794567874986

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC=CCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCC/C=CO[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h42H

InChI_3D 1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/p+1/b8-6-,14-12-,19-17-,20-18-,26-24-,36-33-/t40-/m1/s1

AuxInfo 1/1/N:15,14,25,19,31,7,35,5,36,17,33,3,28,1,22,16,10,2,9,4,21,18,27,6,32,8,34,20,29,26,23,30,11,24,37,12,38,39,40,41,13,42,43,44,45,46,47,48,49,50/E:(44,45)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;w11;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s13;s15;s20;s21;s22;s23;s24s26;s25;s27;s28;s29s32;s31;s33s35;;s37;;;s39s40;s37;d13;;;s12s41;s13s39;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;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;s42;/rC:;.366,1.366,0;-.5,-.866,0;.366,2.366,0;.5,-2.5981,0;2.0981,3.366,0;0,-3.4641,0;2.0981,4.366,0;6.0263,-1.2942,0;5.0263,-1.2942,0;9.5263,4.768,0;9.0263,5.634,0;6.4282,6.866,0;-2,-3.4641,0;1.0263,-8.2224,0;-.5,.866,0;0,-1.7321,0;1.2321,2.866,0;-1,-3.4641,0;2.9641,4.866,0;6.5263,-.4282,0;4.5263,-2.1603,0;9.0263,3.9019,0;5.5622,6.366,0;1.5263,-7.3564,0;3.8301,5.366,0;7.0263,.4378,0;4.0263,-3.0263,0;8.5263,3.0359,0;4.6962,5.866,0;2.0263,-6.4904,0;7.5263,1.3038,0;3.5263,-3.8923,0;8.0263,2.1699,0;2.5263,-5.6244,0;3.0263,-4.7583,0;14.2224,10.366,0;13.3564,9.866,0;8.1603,6.866,0;9.8923,7.866,0;9.0263,7.366,0;15.0885,10.866,0;6.4282,7.866,0;12.1244,8,0;11.1244,9.7321,0;9.5263,6.5,0;7.2942,6.366,0;12.4904,9.366,0;10.7583,8.366,0;11.6244,8.866,0;.5,0,0;.799,1.116,0;-1,-.866,0;-.067,2.616,0;1,-2.5981,0;2.5311,3.116,0;.25,-3.8971,0;1.6651,4.616,0;6.2763,-1.7272,0;4.7763,-.8612,0;10.0263,4.768,0;8.5263,5.634,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;1.4593,-8.4724,0;.5933,-7.9724,0;.7763,-8.6554,0;-.75,1.299,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.4821,2.433,0;.9821,3.299,0;-1,-2.9641,0;-1,-3.9641,0;3.2141,4.433,0;2.7141,5.299,0;6.9593,-.6782,0;6.0933,-.1782,0;4.9593,-2.4103,0;4.0933,-1.9103,0;8.5933,4.1519,0;9.4593,3.6519,0;5.3122,6.799,0;5.8122,5.933,0;1.0933,-7.1064,0;1.9593,-7.6064,0;4.0801,4.933,0;3.5801,5.799,0;7.4593,.1878,0;6.5933,.6878,0;4.4593,-3.2763,0;3.5933,-2.7763,0;8.0933,3.2859,0;8.9593,2.7859,0;4.4462,6.299,0;4.9462,5.433,0;1.5933,-6.2404,0;2.4593,-6.7404,0;7.9593,1.0538,0;7.0933,1.5538,0;3.9593,-4.1423,0;3.0933,-3.6423,0;7.5933,2.4199,0;8.4593,1.9199,0;2.0933,-5.3744,0;2.9593,-5.8744,0;3.4593,-5.0083,0;2.5933,-4.5083,0;14.4724,9.933,0;13.9724,10.799,0;13.1064,10.299,0;13.6064,9.433,0;7.9103,7.299,0;8.4103,6.433,0;10.1423,7.433,0;9.6423,8.299,0;8.7763,7.799,0;15.3385,10.433,0;14.8385,11.299,0;15.5215,11.116,0;

Duplicates ChEBI185421_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185421_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185421_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185421_s0_p7.sdf

Formula	C₄₁H₇₂NO₇P
MW	722
InChIKey	OTJLEFPWTYBLNF-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	38
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.61
logP	10.8169
PSA	128.74
MR	214.687
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.90383
PM7_Total_Energy_ev	-8438.44645
PM7_Electronic_Energy_ev	-112014.72366
PM7_Dipole_Debye	5.87983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	0.634
PM7_COSMO_Area_square_ang	641.47
PM7_COSMO_Volue_cubic_ang	1020.36
PM7_Electron_Affinity_ev	-0.634
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	9.407
PM7_Global_Hardness_ev	4.7035
PM7_Global_Softness_ev	0.21260763261401083
PM7_Chemical_Potential_ev	-4.0695
PM7_Electronigativity_ev	4.0695
PM7_Back_Donation_Energy_ev	-1.175875
PM7_Electrophilicity_ev	1.7604794567874986
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC=CCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCC/C=CO[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h42H
InChI_3D	1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/p+1/b8-6-,14-12-,19-17-,20-18-,26-24-,36-33-/t40-/m1/s1
AuxInfo	1/1/N:15,14,25,19,31,7,35,5,36,17,33,3,28,1,22,16,10,2,9,4,21,18,27,6,32,8,34,20,29,26,23,30,11,24,37,12,38,39,40,41,13,42,43,44,45,46,47,48,49,50/E:(44,45)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;w11;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s13;s15;s20;s21;s22;s23;s24s26;s25;s27;s28;s29s32;s31;s33s35;;s37;;;s39s40;s37;d13;;;s12s41;s13s39;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;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;s42;/rC:;.366,1.366,0;-.5,-.866,0;.366,2.366,0;.5,-2.5981,0;2.0981,3.366,0;0,-3.4641,0;2.0981,4.366,0;6.0263,-1.2942,0;5.0263,-1.2942,0;9.5263,4.768,0;9.0263,5.634,0;6.4282,6.866,0;-2,-3.4641,0;1.0263,-8.2224,0;-.5,.866,0;0,-1.7321,0;1.2321,2.866,0;-1,-3.4641,0;2.9641,4.866,0;6.5263,-.4282,0;4.5263,-2.1603,0;9.0263,3.9019,0;5.5622,6.366,0;1.5263,-7.3564,0;3.8301,5.366,0;7.0263,.4378,0;4.0263,-3.0263,0;8.5263,3.0359,0;4.6962,5.866,0;2.0263,-6.4904,0;7.5263,1.3038,0;3.5263,-3.8923,0;8.0263,2.1699,0;2.5263,-5.6244,0;3.0263,-4.7583,0;14.2224,10.366,0;13.3564,9.866,0;8.1603,6.866,0;9.8923,7.866,0;9.0263,7.366,0;15.0885,10.866,0;6.4282,7.866,0;12.1244,8,0;11.1244,9.7321,0;9.5263,6.5,0;7.2942,6.366,0;12.4904,9.366,0;10.7583,8.366,0;11.6244,8.866,0;.5,0,0;.799,1.116,0;-1,-.866,0;-.067,2.616,0;1,-2.5981,0;2.5311,3.116,0;.25,-3.8971,0;1.6651,4.616,0;6.2763,-1.7272,0;4.7763,-.8612,0;10.0263,4.768,0;8.5263,5.634,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;1.4593,-8.4724,0;.5933,-7.9724,0;.7763,-8.6554,0;-.75,1.299,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.4821,2.433,0;.9821,3.299,0;-1,-2.9641,0;-1,-3.9641,0;3.2141,4.433,0;2.7141,5.299,0;6.9593,-.6782,0;6.0933,-.1782,0;4.9593,-2.4103,0;4.0933,-1.9103,0;8.5933,4.1519,0;9.4593,3.6519,0;5.3122,6.799,0;5.8122,5.933,0;1.0933,-7.1064,0;1.9593,-7.6064,0;4.0801,4.933,0;3.5801,5.799,0;7.4593,.1878,0;6.5933,.6878,0;4.4593,-3.2763,0;3.5933,-2.7763,0;8.0933,3.2859,0;8.9593,2.7859,0;4.4462,6.299,0;4.9462,5.433,0;1.5933,-6.2404,0;2.4593,-6.7404,0;7.9593,1.0538,0;7.0933,1.5538,0;3.9593,-4.1423,0;3.0933,-3.6423,0;7.5933,2.4199,0;8.4593,1.9199,0;2.0933,-5.3744,0;2.9593,-5.8744,0;3.4593,-5.0083,0;2.5933,-4.5083,0;14.4724,9.933,0;13.9724,10.799,0;13.1064,10.299,0;13.6064,9.433,0;7.9103,7.299,0;8.4103,6.433,0;10.1423,7.433,0;9.6423,8.299,0;8.7763,7.799,0;15.3385,10.433,0;14.8385,11.299,0;15.5215,11.116,0;
Duplicates	ChEBI185421_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185421_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185421_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185421_s0_p7.sdf