CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180641_s0_p7 (96442)

Formula C₄₂H₇₁NO₉P

MW 765

InChIKey RSBNBTAGNMMFRQ-QKJUZOSLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 126

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 40

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.27

logP 10.2701

PSA 166.04

MR 221.266

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -526.84558

PM7_Total_Energy_ev -9141.89744

PM7_Electronic_Energy_ev -110022.03688

PM7_Dipole_Debye 37.73234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.274

PM7_LUMO_Energy_ev 2.237

PM7_COSMO_Area_square_ang 773.56

PM7_COSMO_Volue_cubic_ang 1048.17

PM7_Electron_Affinity_ev -2.237

PM7_Ionization_Energy_ev 6.274

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -2.0185

PM7_Electronigativity_ev 2.0185

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 0.4787148689930678

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(~{Z})-hexadec-1-enoxy]-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC=CCC

Canonical_SMILES CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C42H72NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,35,39-40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/p-1/fC42H71NO9P/h43H/q-1

InChI_3D 1S/C42H72NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,35,39-40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/p+1/b7-5-,13-11-,19-17-,22-21-,28-26-,35-33-/t39-,40+/m1/s1

AuxInfo 1/1/N:15,16,21,25,9,28,7,30,19,32,5,34,3,36,17,37,1,35,2,18,4,6,33,20,31,8,29,10,27,22,23,26,11,24,12,39,40,38,42,41,13,14,43,44,45,47,46,48,49,52,51,50,53/E:(45,46)(47,48)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s13;s16;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;;s14s38;s39s40;s41;d13;d14;;s14;;s12s39;s13s42;s38;s40;d46s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s43;s43;s43;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-1,5.1962,0;-2.5,-4.3301,0;-8.866,-6.9641,0;-8.866,-5.9641,0;-6.5,-4.3301,0;-9,2.5359,0;-2,6.9282,0;3.2583,-13.9641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3.5,-4.3301,0;-8,-7.4641,0;-5.5,-4.3301,0;2.3923,-13.4641,0;-4.5,-4.3301,0;-7.134,-7.9641,0;1.5263,-12.9641,0;-6.2679,-8.4641,0;.6603,-12.4641,0;-5.4019,-8.9641,0;-.2058,-11.9641,0;-4.5359,-9.4641,0;-1.0718,-11.4641,0;-3.6699,-9.9641,0;-1.9378,-10.9641,0;-2.8038,-10.4641,0;-8,1.5359,0;-8,-4.4641,0;-8,-2.4641,0;-8,2.5359,0;-8,-3.4641,0;-8,3.5359,0;-7,-5.1962,0;-9.5,1.6699,0;-7,-.4641,0;-9.5,3.4019,0;-9,-.4641,0;-8,-5.4641,0;-7,-3.4641,0;-8,.5359,0;-8,-1.4641,0;-8,-.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2,4.3301,0;-2.25,-3.0311,0;-.5,5.1962,0;-2.25,-4.7631,0;-9.299,-7.2141,0;-9.299,-5.7141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;3.5083,-13.5311,0;3.0083,-14.3971,0;3.6913,-14.2141,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.5,-3.8301,0;-3.5,-4.8301,0;-7.75,-7.0311,0;-8.25,-7.8971,0;-5.5,-4.8301,0;-5.5,-3.8301,0;2.1423,-13.8971,0;2.6423,-13.0311,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-6.884,-7.5311,0;-7.384,-8.3971,0;1.2763,-13.3971,0;1.7763,-12.5311,0;-6.0179,-8.0311,0;-6.5179,-8.8971,0;.4103,-12.8971,0;.9103,-12.0311,0;-5.1519,-8.5311,0;-5.6519,-9.3971,0;-.4558,-12.3971,0;.0442,-11.5311,0;-4.2859,-9.0311,0;-4.7859,-9.8971,0;-1.3218,-11.8971,0;-.8218,-11.0311,0;-3.4199,-9.5311,0;-3.9199,-10.3971,0;-2.1878,-11.3971,0;-1.6878,-10.5311,0;-2.5538,-10.0311,0;-3.0538,-10.8971,0;-8.5,1.5359,0;-7.5,1.5359,0;-8.5,-4.4641,0;-7.5,-4.4641,0;-7.5,-2.4641,0;-8.5,-2.4641,0;-7.5,2.5359,0;-8.5,-3.4641,0;-7.5,3.5359,0;-8.5,3.5359,0;-8,4.0359,0;

Duplicates ChEBI180641_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180641_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180641_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180641_s0_p7.sdf

Formula	C₄₂H₇₁NO₉P
MW	765
InChIKey	RSBNBTAGNMMFRQ-QKJUZOSLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	126
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	40
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.27
logP	10.2701
PSA	166.04
MR	221.266
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-526.84558
PM7_Total_Energy_ev	-9141.89744
PM7_Electronic_Energy_ev	-110022.03688
PM7_Dipole_Debye	37.73234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.274
PM7_LUMO_Energy_ev	2.237
PM7_COSMO_Area_square_ang	773.56
PM7_COSMO_Volue_cubic_ang	1048.17
PM7_Electron_Affinity_ev	-2.237
PM7_Ionization_Energy_ev	6.274
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-2.0185
PM7_Electronigativity_ev	2.0185
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	0.4787148689930678
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(~{Z})-hexadec-1-enoxy]-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C42H72NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,35,39-40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/p-1/fC42H71NO9P/h43H/q-1
InChI_3D	1S/C42H72NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,35,39-40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/p+1/b7-5-,13-11-,19-17-,22-21-,28-26-,35-33-/t39-,40+/m1/s1
AuxInfo	1/1/N:15,16,21,25,9,28,7,30,19,32,5,34,3,36,17,37,1,35,2,18,4,6,33,20,31,8,29,10,27,22,23,26,11,24,12,39,40,38,42,41,13,14,43,44,45,47,46,48,49,52,51,50,53/E:(45,46)(47,48)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s13;s16;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;;s14s38;s39s40;s41;d13;d14;;s14;;s12s39;s13s42;s38;s40;d46s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s43;s43;s43;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-1,5.1962,0;-2.5,-4.3301,0;-8.866,-6.9641,0;-8.866,-5.9641,0;-6.5,-4.3301,0;-9,2.5359,0;-2,6.9282,0;3.2583,-13.9641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3.5,-4.3301,0;-8,-7.4641,0;-5.5,-4.3301,0;2.3923,-13.4641,0;-4.5,-4.3301,0;-7.134,-7.9641,0;1.5263,-12.9641,0;-6.2679,-8.4641,0;.6603,-12.4641,0;-5.4019,-8.9641,0;-.2058,-11.9641,0;-4.5359,-9.4641,0;-1.0718,-11.4641,0;-3.6699,-9.9641,0;-1.9378,-10.9641,0;-2.8038,-10.4641,0;-8,1.5359,0;-8,-4.4641,0;-8,-2.4641,0;-8,2.5359,0;-8,-3.4641,0;-8,3.5359,0;-7,-5.1962,0;-9.5,1.6699,0;-7,-.4641,0;-9.5,3.4019,0;-9,-.4641,0;-8,-5.4641,0;-7,-3.4641,0;-8,.5359,0;-8,-1.4641,0;-8,-.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2,4.3301,0;-2.25,-3.0311,0;-.5,5.1962,0;-2.25,-4.7631,0;-9.299,-7.2141,0;-9.299,-5.7141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;3.5083,-13.5311,0;3.0083,-14.3971,0;3.6913,-14.2141,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.5,-3.8301,0;-3.5,-4.8301,0;-7.75,-7.0311,0;-8.25,-7.8971,0;-5.5,-4.8301,0;-5.5,-3.8301,0;2.1423,-13.8971,0;2.6423,-13.0311,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-6.884,-7.5311,0;-7.384,-8.3971,0;1.2763,-13.3971,0;1.7763,-12.5311,0;-6.0179,-8.0311,0;-6.5179,-8.8971,0;.4103,-12.8971,0;.9103,-12.0311,0;-5.1519,-8.5311,0;-5.6519,-9.3971,0;-.4558,-12.3971,0;.0442,-11.5311,0;-4.2859,-9.0311,0;-4.7859,-9.8971,0;-1.3218,-11.8971,0;-.8218,-11.0311,0;-3.4199,-9.5311,0;-3.9199,-10.3971,0;-2.1878,-11.3971,0;-1.6878,-10.5311,0;-2.5538,-10.0311,0;-3.0538,-10.8971,0;-8.5,1.5359,0;-7.5,1.5359,0;-8.5,-4.4641,0;-7.5,-4.4641,0;-7.5,-2.4641,0;-8.5,-2.4641,0;-7.5,2.5359,0;-8.5,-3.4641,0;-7.5,3.5359,0;-8.5,3.5359,0;-8,4.0359,0;
Duplicates	ChEBI180641_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180641_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180641_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180641_s0_p7.sdf