CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187798_s0_p7 (102200)

Formula C₃₇H₆₄NO₈P

MW 681.89

InChIKey KKYYCRKKXHZGCD-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 111

Rotat_Bonds 35

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.63

logP 8.6595

PSA 145.81

MR 196.133

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.46796

PM7_Total_Energy_ev -8135.06116

PM7_Electronic_Energy_ev -94820.02833

PM7_Dipole_Debye 11.48958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev 0.659

PM7_COSMO_Area_square_ang 702.76

PM7_COSMO_Volue_cubic_ang 954.08

PM7_Electron_Affinity_ev -0.659

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 9.669

PM7_Global_Hardness_ev 4.8345

PM7_Global_Softness_ev 0.2068466232288758

PM7_Chemical_Potential_ev -4.1755

PM7_Electronigativity_ev 4.1755

PM7_Back_Donation_Energy_ev -1.208625

PM7_Electrophilicity_ev 1.8031647791912297

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

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

Canonical_SMILES CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C37H64NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,35H,3-4,6,8-9,14-15,18-19,21,23-34,38H2,1-2H3,(H,41,42)/f/h38H

InChI_3D 1S/C37H64NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,35H,3-4,6,8-9,14-15,18-19,21,23-34,38H2,1-2H3,(H,41,42)/p+1/b7-5-,12-10-,13-11-,17-16-,22-20-/t35-/m1/s1

AuxInfo 1/1/N:13,14,18,24,7,26,5,20,16,9,3,10,1,21,15,2,4,17,27,6,30,8,32,19,31,25,28,29,22,23,33,34,35,36,37,11,12,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20s24;s21;s22;s23s25;s27;s28;s30s31;;s33;;;s35s36;s33;d11;d12;;;s11s35;s12s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s38;s38;s38;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3.366,2.0981,0;0,-3.4641,0;-3.366,1.0981,0;-14.0622,6.6244,0;-14.5622,5.7583,0;-10.5622,-1.1699,0;-7.6962,-1.4019,0;-2,-3.4641,0;-16.0622,10.0885,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-4.2321,.5981,0;-14.5622,7.4904,0;-14.0622,4.8923,0;-11.0622,-.3038,0;-6.8301,-.9019,0;-15.5622,9.2224,0;-5.0981,.0981,0;-15.0622,8.3564,0;-13.5622,4.0263,0;-11.5622,.5622,0;-5.9641,-.4019,0;-13.0622,3.1603,0;-12.0622,1.4282,0;-12.5622,2.2942,0;-5.5622,-8.0981,0;-6.0622,-7.2321,0;-9.0622,-2.0359,0;-8.0622,-3.7679,0;-8.5622,-2.9019,0;-5.0622,-8.9641,0;-11.0622,-2.0359,0;-8.5622,-.9019,0;-6.1962,-5,0;-7.9282,-6,0;-9.5622,-1.1699,0;-7.6962,-2.4019,0;-6.5622,-6.366,0;-7.5622,-4.634,0;-7.0622,-5.5,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-3.799,2.3481,0;.25,-3.8971,0;-2.933,.8481,0;-13.5622,6.6244,0;-15.0622,5.7583,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-16.4952,9.8385,0;-15.6292,10.3385,0;-16.3122,10.5215,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.75,3.0311,0;-1,-2.9641,0;-1,-3.9641,0;-3.9821,.1651,0;-4.4821,1.0311,0;-14.9952,7.2404,0;-14.1292,7.7404,0;-13.6292,5.1423,0;-14.4952,4.6423,0;-11.4952,-.5538,0;-10.6292,-.0538,0;-7.0801,-.4689,0;-6.5801,-1.3349,0;-15.1292,9.4724,0;-15.9952,8.9724,0;-4.8481,-.3349,0;-5.3481,.5311,0;-15.4952,8.1064,0;-14.6292,8.6064,0;-13.1292,4.2763,0;-13.9952,3.7763,0;-11.9952,.3122,0;-11.1292,.8122,0;-6.2141,.0311,0;-5.7141,-.8349,0;-12.6292,3.4103,0;-13.4952,2.9103,0;-12.4952,1.1782,0;-11.6292,1.6782,0;-12.1292,2.5442,0;-12.9952,2.0442,0;-5.1292,-7.8481,0;-5.9952,-8.3481,0;-6.4952,-7.4821,0;-5.6292,-6.9821,0;-9.4952,-2.2859,0;-8.6292,-1.7859,0;-7.6292,-3.5179,0;-8.4952,-4.0179,0;-8.9952,-3.1519,0;-4.6292,-8.7141,0;-5.4952,-9.2141,0;-4.8122,-9.3971,0;

Duplicates ChEBI187798_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187798_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187798_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187798_s0_p7.sdf

Formula	C₃₇H₆₄NO₈P
MW	681.89
InChIKey	KKYYCRKKXHZGCD-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	111
Rotat_Bonds	35
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.63
logP	8.6595
PSA	145.81
MR	196.133
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.46796
PM7_Total_Energy_ev	-8135.06116
PM7_Electronic_Energy_ev	-94820.02833
PM7_Dipole_Debye	11.48958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	0.659
PM7_COSMO_Area_square_ang	702.76
PM7_COSMO_Volue_cubic_ang	954.08
PM7_Electron_Affinity_ev	-0.659
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	9.669
PM7_Global_Hardness_ev	4.8345
PM7_Global_Softness_ev	0.2068466232288758
PM7_Chemical_Potential_ev	-4.1755
PM7_Electronigativity_ev	4.1755
PM7_Back_Donation_Energy_ev	-1.208625
PM7_Electrophilicity_ev	1.8031647791912297
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C37H64NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,35H,3-4,6,8-9,14-15,18-19,21,23-34,38H2,1-2H3,(H,41,42)/f/h38H
InChI_3D	1S/C37H64NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,35H,3-4,6,8-9,14-15,18-19,21,23-34,38H2,1-2H3,(H,41,42)/p+1/b7-5-,12-10-,13-11-,17-16-,22-20-/t35-/m1/s1
AuxInfo	1/1/N:13,14,18,24,7,26,5,20,16,9,3,10,1,21,15,2,4,17,27,6,30,8,32,19,31,25,28,29,22,23,33,34,35,36,37,11,12,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20s24;s21;s22;s23s25;s27;s28;s30s31;;s33;;;s35s36;s33;d11;d12;;;s11s35;s12s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s38;s38;s38;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3.366,2.0981,0;0,-3.4641,0;-3.366,1.0981,0;-14.0622,6.6244,0;-14.5622,5.7583,0;-10.5622,-1.1699,0;-7.6962,-1.4019,0;-2,-3.4641,0;-16.0622,10.0885,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-4.2321,.5981,0;-14.5622,7.4904,0;-14.0622,4.8923,0;-11.0622,-.3038,0;-6.8301,-.9019,0;-15.5622,9.2224,0;-5.0981,.0981,0;-15.0622,8.3564,0;-13.5622,4.0263,0;-11.5622,.5622,0;-5.9641,-.4019,0;-13.0622,3.1603,0;-12.0622,1.4282,0;-12.5622,2.2942,0;-5.5622,-8.0981,0;-6.0622,-7.2321,0;-9.0622,-2.0359,0;-8.0622,-3.7679,0;-8.5622,-2.9019,0;-5.0622,-8.9641,0;-11.0622,-2.0359,0;-8.5622,-.9019,0;-6.1962,-5,0;-7.9282,-6,0;-9.5622,-1.1699,0;-7.6962,-2.4019,0;-6.5622,-6.366,0;-7.5622,-4.634,0;-7.0622,-5.5,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-3.799,2.3481,0;.25,-3.8971,0;-2.933,.8481,0;-13.5622,6.6244,0;-15.0622,5.7583,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-16.4952,9.8385,0;-15.6292,10.3385,0;-16.3122,10.5215,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.75,3.0311,0;-1,-2.9641,0;-1,-3.9641,0;-3.9821,.1651,0;-4.4821,1.0311,0;-14.9952,7.2404,0;-14.1292,7.7404,0;-13.6292,5.1423,0;-14.4952,4.6423,0;-11.4952,-.5538,0;-10.6292,-.0538,0;-7.0801,-.4689,0;-6.5801,-1.3349,0;-15.1292,9.4724,0;-15.9952,8.9724,0;-4.8481,-.3349,0;-5.3481,.5311,0;-15.4952,8.1064,0;-14.6292,8.6064,0;-13.1292,4.2763,0;-13.9952,3.7763,0;-11.9952,.3122,0;-11.1292,.8122,0;-6.2141,.0311,0;-5.7141,-.8349,0;-12.6292,3.4103,0;-13.4952,2.9103,0;-12.4952,1.1782,0;-11.6292,1.6782,0;-12.1292,2.5442,0;-12.9952,2.0442,0;-5.1292,-7.8481,0;-5.9952,-8.3481,0;-6.4952,-7.4821,0;-5.6292,-6.9821,0;-9.4952,-2.2859,0;-8.6292,-1.7859,0;-7.6292,-3.5179,0;-8.4952,-4.0179,0;-8.9952,-3.1519,0;-4.6292,-8.7141,0;-5.4952,-9.2141,0;-4.8122,-9.3971,0;
Duplicates	ChEBI187798_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187798_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187798_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187798_s0_p7.sdf