CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183204 (98067)

Formula C₃₇H₇₁O₇P

MW 658.94

InChIKey GIDQSIIZZSMEPG-SQBIMTKRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 38

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 12.49

logP 11.3189

PSA 112.1

MR 193.467

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -492.05211

PM7_Total_Energy_ev -7751.46275

PM7_Electronic_Energy_ev -92001.71054

PM7_Dipole_Debye 1.49584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 667.8

PM7_COSMO_Volue_cubic_ang 958.78

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 9.123

PM7_Global_Hardness_ev 4.5615

PM7_Global_Softness_ev 0.21922613175490518

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -1.140375

PM7_Electrophilicity_ev 2.6733291954400964

OPENEYE_Name [(1~{R})-1-(hexadecoxymethyl)-2-phosphonooxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C37H71O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,36H,3-10,12,14-16,18,20-35H2,1-2H3,(H2,39,40,41)/f/h39-40H

InChI_3D 1S/C37H71O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,36H,3-10,12,14-16,18,20-35H2,1-2H3,(H2,39,40,41)/b13-11-,19-17-/t36-/m1/s1

AuxInfo 1/1/N:6,7,12,13,17,18,14,21,9,23,3,24,1,25,8,26,2,27,4,10,28,15,29,19,30,22,31,20,32,16,33,11,34,35,36,37,5,38,39,40,41,43,44,42,45/E:(39,40,41)/F:6,7,12,13,17,18,14,21,9,23,3,24,1,25,8,26,2,27,4,10,28,15,29,19,30,22,31,20,32,16,33,11,34,35,36,37,5,38,40,41,39,43,44,42,45/E:(39,40)/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s6;s7;s9;s10;s11;s12s14;s13;s15;s16;s18;s19s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;;;s35s36;d5;;;;s5s37;s34s35;s36;d39s40s41s44;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;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;s40;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,8.6603,0;2,-5.1962,0;-21.5885,1.3923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-5.5,7.7942,0;1.5,-4.3301,0;-20.7224,1.8923,0;.5,-2.5981,0;-3,3.4641,0;-5,6.9282,0;1,-3.4641,0;-19.8564,2.3923,0;-3.5,4.3301,0;-4.5,6.0622,0;-18.9904,2.8923,0;-4,5.1962,0;-18.1244,3.3923,0;-17.2583,3.8923,0;-16.3923,4.3923,0;-15.5263,4.8923,0;-14.6603,5.3923,0;-13.7942,5.8923,0;-12.9282,6.3923,0;-12.0622,6.8923,0;-11.1961,7.3923,0;-10.3301,7.8923,0;-9.4641,8.3923,0;-8.5981,8.8923,0;-6.866,9.8923,0;-5.134,10.8923,0;-6,10.3923,0;-7,8.6603,0;-2.5359,12.3923,0;-3.9019,12.7583,0;-2.9019,11.0263,0;-5.5,9.5263,0;-7.732,9.3923,0;-4.268,11.3923,0;-3.4019,11.8923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-21.8385,1.8253,0;-21.3385,.9593,0;-22.0215,1.1423,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-5.933,7.5442,0;-5.067,8.0442,0;1.933,-4.0801,0;1.067,-4.5801,0;-20.4724,1.4593,0;-20.9724,2.3253,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-5.433,6.6782,0;-4.567,7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;-19.6064,1.9593,0;-20.1064,2.8253,0;-3.067,4.5801,0;-3.933,4.0801,0;-4.933,5.8122,0;-4.067,6.3122,0;-18.7404,2.4593,0;-19.2404,3.3253,0;-3.567,5.4462,0;-4.433,4.9462,0;-17.8744,2.9593,0;-18.3744,3.8253,0;-17.0083,3.4593,0;-17.5083,4.3253,0;-16.1423,3.9593,0;-16.6423,4.8253,0;-15.2763,4.4593,0;-15.7763,5.3253,0;-14.4103,4.9593,0;-14.9103,5.8253,0;-13.5442,5.4593,0;-14.0442,6.3253,0;-12.6782,5.9593,0;-13.1782,6.8253,0;-11.8122,6.4593,0;-12.3122,7.3253,0;-10.9461,6.9593,0;-11.4461,7.8253,0;-10.0801,7.4593,0;-10.5801,8.3253,0;-9.2141,7.9593,0;-9.7141,8.8253,0;-8.3481,8.4593,0;-8.8481,9.3253,0;-7.116,10.3253,0;-6.616,9.4593,0;-4.884,10.4593,0;-5.384,11.3253,0;-6.25,10.8253,0;-3.6519,13.1913,0;-3.1519,10.5933,0;

Duplicates ChEBI183204

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183204.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183204.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183204.sdf

Formula	C₃₇H₇₁O₇P
MW	658.94
InChIKey	GIDQSIIZZSMEPG-SQBIMTKRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	38
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	12.49
logP	11.3189
PSA	112.1
MR	193.467
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-492.05211
PM7_Total_Energy_ev	-7751.46275
PM7_Electronic_Energy_ev	-92001.71054
PM7_Dipole_Debye	1.49584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	667.8
PM7_COSMO_Volue_cubic_ang	958.78
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	9.123
PM7_Global_Hardness_ev	4.5615
PM7_Global_Softness_ev	0.21922613175490518
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-1.140375
PM7_Electrophilicity_ev	2.6733291954400964
OPENEYE_Name	[(1~{R})-1-(hexadecoxymethyl)-2-phosphonooxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C37H71O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,36H,3-10,12,14-16,18,20-35H2,1-2H3,(H2,39,40,41)/f/h39-40H
InChI_3D	1S/C37H71O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,36H,3-10,12,14-16,18,20-35H2,1-2H3,(H2,39,40,41)/b13-11-,19-17-/t36-/m1/s1
AuxInfo	1/1/N:6,7,12,13,17,18,14,21,9,23,3,24,1,25,8,26,2,27,4,10,28,15,29,19,30,22,31,20,32,16,33,11,34,35,36,37,5,38,39,40,41,43,44,42,45/E:(39,40,41)/F:6,7,12,13,17,18,14,21,9,23,3,24,1,25,8,26,2,27,4,10,28,15,29,19,30,22,31,20,32,16,33,11,34,35,36,37,5,38,40,41,39,43,44,42,45/E:(39,40)/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s6;s7;s9;s10;s11;s12s14;s13;s15;s16;s18;s19s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;;;s35s36;d5;;;;s5s37;s34s35;s36;d39s40s41s44;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;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;s40;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,8.6603,0;2,-5.1962,0;-21.5885,1.3923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-5.5,7.7942,0;1.5,-4.3301,0;-20.7224,1.8923,0;.5,-2.5981,0;-3,3.4641,0;-5,6.9282,0;1,-3.4641,0;-19.8564,2.3923,0;-3.5,4.3301,0;-4.5,6.0622,0;-18.9904,2.8923,0;-4,5.1962,0;-18.1244,3.3923,0;-17.2583,3.8923,0;-16.3923,4.3923,0;-15.5263,4.8923,0;-14.6603,5.3923,0;-13.7942,5.8923,0;-12.9282,6.3923,0;-12.0622,6.8923,0;-11.1961,7.3923,0;-10.3301,7.8923,0;-9.4641,8.3923,0;-8.5981,8.8923,0;-6.866,9.8923,0;-5.134,10.8923,0;-6,10.3923,0;-7,8.6603,0;-2.5359,12.3923,0;-3.9019,12.7583,0;-2.9019,11.0263,0;-5.5,9.5263,0;-7.732,9.3923,0;-4.268,11.3923,0;-3.4019,11.8923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-21.8385,1.8253,0;-21.3385,.9593,0;-22.0215,1.1423,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-5.933,7.5442,0;-5.067,8.0442,0;1.933,-4.0801,0;1.067,-4.5801,0;-20.4724,1.4593,0;-20.9724,2.3253,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-5.433,6.6782,0;-4.567,7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;-19.6064,1.9593,0;-20.1064,2.8253,0;-3.067,4.5801,0;-3.933,4.0801,0;-4.933,5.8122,0;-4.067,6.3122,0;-18.7404,2.4593,0;-19.2404,3.3253,0;-3.567,5.4462,0;-4.433,4.9462,0;-17.8744,2.9593,0;-18.3744,3.8253,0;-17.0083,3.4593,0;-17.5083,4.3253,0;-16.1423,3.9593,0;-16.6423,4.8253,0;-15.2763,4.4593,0;-15.7763,5.3253,0;-14.4103,4.9593,0;-14.9103,5.8253,0;-13.5442,5.4593,0;-14.0442,6.3253,0;-12.6782,5.9593,0;-13.1782,6.8253,0;-11.8122,6.4593,0;-12.3122,7.3253,0;-10.9461,6.9593,0;-11.4461,7.8253,0;-10.0801,7.4593,0;-10.5801,8.3253,0;-9.2141,7.9593,0;-9.7141,8.8253,0;-8.3481,8.4593,0;-8.8481,9.3253,0;-7.116,10.3253,0;-6.616,9.4593,0;-4.884,10.4593,0;-5.384,11.3253,0;-6.25,10.8253,0;-3.6519,13.1913,0;-3.1519,10.5933,0;
Duplicates	ChEBI183204
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183204.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183204.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183204.sdf