CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187781_s0 (102186)

Formula C₂₉H₅₂NO₇P

MW 557.71

InChIKey RNQAOZAEVSUZIQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 27

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.72

logP 6.2661

PSA 112.1

MR 156.438

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.92688

PM7_Total_Energy_ev -6693.63976

PM7_Electronic_Energy_ev -73707.44166

PM7_Dipole_Debye 19.48733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.863

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 533.72

PM7_COSMO_Volue_cubic_ang 768.21

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 7.863

PM7_Energy_Gap_ev 6.786

PM7_Global_Hardness_ev 3.393

PM7_Global_Softness_ev 0.29472443265546716

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -0.84825

PM7_Electrophilicity_ev 2.9444297082228115

OPENEYE_Name [(2~{R})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-henicosa-6,9,12,15-tetraenoyl]oxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O

InChI 1/C29H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-26-28(31)27-37-38(33,34)36-25-24-30(2,3)4/h9-10,12-13,15-16,18-19,28,31H,5-8,11,14,17,20-27H2,1-4H3

InChI_3D 1S/C29H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-26-28(31)27-37-38(33,34)36-25-24-30(2,3)4/h9-10,12-13,15-16,18-19,28,31H,5-8,11,14,17,20-27H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-/t28-/m1/s1

AuxInfo 1/0/N:10,11,12,13,20,24,22,18,8,6,16,4,2,14,1,3,15,5,7,17,21,23,19,25,26,27,28,29,9,30,34,32,31,33,35,36,37,38/E:(2,3,4)(33,34)/CRV:30+1,33-1/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s17;s18;s19s21;s20s22;;s25;;;s27s28;s11s12s13s25;;d9;;s29;s9s27;s26;s28;s31d33s36s37;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;s34;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.866,-2.2321,0;1.5,2.5981,0;-1.7321,-1.7321,0;2,3.4641,0;-6.0622,-4.2321,0;7,3.4641,0;-14.7224,-10.232,0;-14.3564,-8.866,0;-13.3564,-10.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-2.5981,-2.2321,0;3,3.4641,0;-5.1962,-3.7321,0;6,3.4641,0;-3.4641,-2.7321,0;4,3.4641,0;-4.3301,-3.2321,0;5,3.4641,0;-12.9904,-9.232,0;-12.1244,-8.732,0;-6.9282,-5.7321,0;-8.6603,-6.7321,0;-7.7942,-6.2321,0;-13.8564,-9.732,0;-9.8923,-8.5981,0;-6.9282,-3.7321,0;-10.8923,-6.866,0;-7.2942,-7.0981,0;-6.0622,-5.2321,0;-11.2583,-8.232,0;-9.5263,-7.2321,0;-10.3923,-7.732,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;-.866,-2.7321,0;1.75,2.1651,0;-1.7321,-1.2321,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-14.4724,-10.6651,0;-14.9724,-9.799,0;-15.1554,-10.482,0;-14.7894,-9.116,0;-13.9234,-8.616,0;-14.6064,-8.433,0;-12.9234,-10.3481,0;-13.7894,-10.8481,0;-13.1064,-11.0311,0;-.933,.616,0;-.067,1.116,0;.25,-2.1651,0;.433,-1.4821,0;.5,2.0981,0;.5,3.0981,0;-2.3481,-2.6651,0;-2.8481,-1.799,0;3,2.9641,0;3,3.9641,0;-5.4462,-3.299,0;-4.9462,-4.1651,0;6,3.9641,0;6,2.9641,0;-3.2141,-3.1651,0;-3.7141,-2.299,0;4,2.9641,0;4,3.9641,0;-4.5801,-2.799,0;-4.0801,-3.6651,0;5,3.9641,0;5,2.9641,0;-12.7404,-9.6651,0;-13.2404,-8.799,0;-12.3744,-8.299,0;-11.8744,-9.1651,0;-7.1782,-5.299,0;-6.6782,-6.1651,0;-8.4103,-7.1651,0;-8.9103,-6.299,0;-8.0442,-5.799,0;-6.7942,-7.0981,0;

Duplicates ChEBI187781_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187781_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187781_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187781_s0.sdf

Formula	C₂₉H₅₂NO₇P
MW	557.71
InChIKey	RNQAOZAEVSUZIQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	27
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.72
logP	6.2661
PSA	112.1
MR	156.438
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.92688
PM7_Total_Energy_ev	-6693.63976
PM7_Electronic_Energy_ev	-73707.44166
PM7_Dipole_Debye	19.48733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.863
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	533.72
PM7_COSMO_Volue_cubic_ang	768.21
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	7.863
PM7_Energy_Gap_ev	6.786
PM7_Global_Hardness_ev	3.393
PM7_Global_Softness_ev	0.29472443265546716
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-0.84825
PM7_Electrophilicity_ev	2.9444297082228115
OPENEYE_Name	[(2~{R})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-henicosa-6,9,12,15-tetraenoyl]oxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C29H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-26-28(31)27-37-38(33,34)36-25-24-30(2,3)4/h9-10,12-13,15-16,18-19,28,31H,5-8,11,14,17,20-27H2,1-4H3
InChI_3D	1S/C29H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-26-28(31)27-37-38(33,34)36-25-24-30(2,3)4/h9-10,12-13,15-16,18-19,28,31H,5-8,11,14,17,20-27H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-/t28-/m1/s1
AuxInfo	1/0/N:10,11,12,13,20,24,22,18,8,6,16,4,2,14,1,3,15,5,7,17,21,23,19,25,26,27,28,29,9,30,34,32,31,33,35,36,37,38/E:(2,3,4)(33,34)/CRV:30+1,33-1/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s17;s18;s19s21;s20s22;;s25;;;s27s28;s11s12s13s25;;d9;;s29;s9s27;s26;s28;s31d33s36s37;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;s34;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.866,-2.2321,0;1.5,2.5981,0;-1.7321,-1.7321,0;2,3.4641,0;-6.0622,-4.2321,0;7,3.4641,0;-14.7224,-10.232,0;-14.3564,-8.866,0;-13.3564,-10.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-2.5981,-2.2321,0;3,3.4641,0;-5.1962,-3.7321,0;6,3.4641,0;-3.4641,-2.7321,0;4,3.4641,0;-4.3301,-3.2321,0;5,3.4641,0;-12.9904,-9.232,0;-12.1244,-8.732,0;-6.9282,-5.7321,0;-8.6603,-6.7321,0;-7.7942,-6.2321,0;-13.8564,-9.732,0;-9.8923,-8.5981,0;-6.9282,-3.7321,0;-10.8923,-6.866,0;-7.2942,-7.0981,0;-6.0622,-5.2321,0;-11.2583,-8.232,0;-9.5263,-7.2321,0;-10.3923,-7.732,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;-.866,-2.7321,0;1.75,2.1651,0;-1.7321,-1.2321,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-14.4724,-10.6651,0;-14.9724,-9.799,0;-15.1554,-10.482,0;-14.7894,-9.116,0;-13.9234,-8.616,0;-14.6064,-8.433,0;-12.9234,-10.3481,0;-13.7894,-10.8481,0;-13.1064,-11.0311,0;-.933,.616,0;-.067,1.116,0;.25,-2.1651,0;.433,-1.4821,0;.5,2.0981,0;.5,3.0981,0;-2.3481,-2.6651,0;-2.8481,-1.799,0;3,2.9641,0;3,3.9641,0;-5.4462,-3.299,0;-4.9462,-4.1651,0;6,3.9641,0;6,2.9641,0;-3.2141,-3.1651,0;-3.7141,-2.299,0;4,2.9641,0;4,3.9641,0;-4.5801,-2.799,0;-4.0801,-3.6651,0;5,3.9641,0;5,2.9641,0;-12.7404,-9.6651,0;-13.2404,-8.799,0;-12.3744,-8.299,0;-11.8744,-9.1651,0;-7.1782,-5.299,0;-6.6782,-6.1651,0;-8.4103,-7.1651,0;-8.9103,-6.299,0;-8.0442,-5.799,0;-6.7942,-7.0981,0;
Duplicates	ChEBI187781_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187781_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187781_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187781_s0.sdf