CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183146 (98001)

Formula C₃₉H₇₃O₇P

MW 684.98

InChIKey BMAXIMHASVHMKO-HCXDKFGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 39

Unbranched_Chain 20

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 12.83

logP 11.8751

PSA 112.1

MR 202.607

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -473.89538

PM7_Total_Energy_ev -8023.64215

PM7_Electronic_Energy_ev -90849.70294

PM7_Dipole_Debye 4.75347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev -0.04

PM7_COSMO_Area_square_ang 762.2

PM7_COSMO_Volue_cubic_ang 972.96

PM7_Electron_Affinity_ev 0.04

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 9.618

PM7_Global_Hardness_ev 4.809

PM7_Global_Softness_ev 0.20794343938448742

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.20225

PM7_Electrophilicity_ev 2.4446663547515075

OPENEYE_Name [(1~{R})-1-(octadecoxymethyl)-2-phosphonooxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C39H73O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,38H,3-11,13,15-17,19,21-23,25,27-37H2,1-2H3,(H2,41,42,43)/f/h41-42H

InChI_3D 1S/C39H73O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,38H,3-11,13,15-17,19,21-23,25,27-37H2,1-2H3,(H2,41,42,43)/b14-12-,20-18-,26-24-/t38-/m1/s1

AuxInfo 1/1/N:9,8,16,15,21,20,22,18,23,13,24,6,25,4,26,11,27,2,28,1,29,10,30,3,31,5,32,12,33,17,34,19,35,14,36,37,38,39,7,40,41,42,43,45,46,44,47/E:(41,42,43)/F:9,8,16,15,21,20,22,18,23,13,24,6,25,4,26,11,27,2,28,1,29,10,30,3,31,5,32,12,33,17,34,19,35,14,36,37,38,39,7,40,42,43,41,45,46,44,47/E:(41,42)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s12;s13;s14s17;s15s18;s16;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;;s37s38;d7;;;;s7s39;s36s37;s38;d41s42s43s46;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s37;s38;s38;s39;s42;s43;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,1.7321,0;-3,-1.7321,0;-4.5,6.0622,0;-.5,-6.0622,0;-21.8205,-2.2058,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4,5.1962,0;-1,-5.1962,0;-20.9545,-1.7058,0;-3,3.4641,0;-2,-3.4641,0;-3.5,4.3301,0;-1.5,-4.3301,0;-20.0885,-1.2058,0;-19.2224,-.7058,0;-18.3564,-.2058,0;-17.4904,.2942,0;-16.6244,.7942,0;-15.7583,1.2942,0;-14.8923,1.7942,0;-14.0263,2.2942,0;-13.1603,2.7942,0;-12.2942,3.2942,0;-11.4282,3.7942,0;-10.5622,4.2942,0;-9.6962,4.7942,0;-8.8301,5.2942,0;-7.9641,5.7942,0;-7.0981,6.2942,0;-5.366,7.2942,0;-3.634,8.2942,0;-4.5,7.7942,0;-5.5,6.0622,0;-1.0359,9.7942,0;-2.4019,10.1603,0;-1.4019,8.4282,0;-4,6.9282,0;-6.2321,6.7942,0;-2.7679,8.7942,0;-1.9019,9.2942,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;-2.25,1.299,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-22.0705,-1.7727,0;-21.5705,-2.6388,0;-22.2535,-2.4558,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.433,4.9462,0;-3.567,5.4462,0;-1.433,-5.4462,0;-.567,-4.9462,0;-20.7045,-2.1388,0;-21.2045,-1.2727,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-19.8385,-1.6388,0;-20.3385,-.7727,0;-18.9724,-1.1388,0;-19.4724,-.2727,0;-18.1064,-.6388,0;-18.6064,.2272,0;-17.2404,-.1388,0;-17.7404,.7272,0;-16.3744,.3612,0;-16.8744,1.2272,0;-15.5083,.8612,0;-16.0083,1.7272,0;-14.6423,1.3612,0;-15.1423,2.2272,0;-13.7763,1.8612,0;-14.2763,2.7272,0;-12.9103,2.3612,0;-13.4103,3.2272,0;-12.0442,2.8612,0;-12.5442,3.7272,0;-11.1782,3.3612,0;-11.6782,4.2272,0;-10.3122,3.8612,0;-10.8122,4.7272,0;-9.4462,4.3612,0;-9.9462,5.2272,0;-8.5801,4.8612,0;-9.0801,5.7272,0;-7.7141,5.3612,0;-8.2141,6.2272,0;-6.8481,5.8612,0;-7.3481,6.7272,0;-5.616,7.7272,0;-5.116,6.8612,0;-3.384,7.8612,0;-3.884,8.7272,0;-4.75,8.2272,0;-2.1519,10.5933,0;-1.6519,7.9952,0;

Duplicates ChEBI183146

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183146.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183146.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183146.sdf

Formula	C₃₉H₇₃O₇P
MW	684.98
InChIKey	BMAXIMHASVHMKO-HCXDKFGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	39
Unbranched_Chain	20
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	12.83
logP	11.8751
PSA	112.1
MR	202.607
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-473.89538
PM7_Total_Energy_ev	-8023.64215
PM7_Electronic_Energy_ev	-90849.70294
PM7_Dipole_Debye	4.75347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	-0.04
PM7_COSMO_Area_square_ang	762.2
PM7_COSMO_Volue_cubic_ang	972.96
PM7_Electron_Affinity_ev	0.04
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	9.618
PM7_Global_Hardness_ev	4.809
PM7_Global_Softness_ev	0.20794343938448742
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.20225
PM7_Electrophilicity_ev	2.4446663547515075
OPENEYE_Name	[(1~{R})-1-(octadecoxymethyl)-2-phosphonooxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C39H73O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,38H,3-11,13,15-17,19,21-23,25,27-37H2,1-2H3,(H2,41,42,43)/f/h41-42H
InChI_3D	1S/C39H73O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,38H,3-11,13,15-17,19,21-23,25,27-37H2,1-2H3,(H2,41,42,43)/b14-12-,20-18-,26-24-/t38-/m1/s1
AuxInfo	1/1/N:9,8,16,15,21,20,22,18,23,13,24,6,25,4,26,11,27,2,28,1,29,10,30,3,31,5,32,12,33,17,34,19,35,14,36,37,38,39,7,40,41,42,43,45,46,44,47/E:(41,42,43)/F:9,8,16,15,21,20,22,18,23,13,24,6,25,4,26,11,27,2,28,1,29,10,30,3,31,5,32,12,33,17,34,19,35,14,36,37,38,39,7,40,42,43,41,45,46,44,47/E:(41,42)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s12;s13;s14s17;s15s18;s16;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;;s37s38;d7;;;;s7s39;s36s37;s38;d41s42s43s46;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s37;s38;s38;s39;s42;s43;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,1.7321,0;-3,-1.7321,0;-4.5,6.0622,0;-.5,-6.0622,0;-21.8205,-2.2058,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4,5.1962,0;-1,-5.1962,0;-20.9545,-1.7058,0;-3,3.4641,0;-2,-3.4641,0;-3.5,4.3301,0;-1.5,-4.3301,0;-20.0885,-1.2058,0;-19.2224,-.7058,0;-18.3564,-.2058,0;-17.4904,.2942,0;-16.6244,.7942,0;-15.7583,1.2942,0;-14.8923,1.7942,0;-14.0263,2.2942,0;-13.1603,2.7942,0;-12.2942,3.2942,0;-11.4282,3.7942,0;-10.5622,4.2942,0;-9.6962,4.7942,0;-8.8301,5.2942,0;-7.9641,5.7942,0;-7.0981,6.2942,0;-5.366,7.2942,0;-3.634,8.2942,0;-4.5,7.7942,0;-5.5,6.0622,0;-1.0359,9.7942,0;-2.4019,10.1603,0;-1.4019,8.4282,0;-4,6.9282,0;-6.2321,6.7942,0;-2.7679,8.7942,0;-1.9019,9.2942,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;-2.25,1.299,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-22.0705,-1.7727,0;-21.5705,-2.6388,0;-22.2535,-2.4558,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.433,4.9462,0;-3.567,5.4462,0;-1.433,-5.4462,0;-.567,-4.9462,0;-20.7045,-2.1388,0;-21.2045,-1.2727,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-19.8385,-1.6388,0;-20.3385,-.7727,0;-18.9724,-1.1388,0;-19.4724,-.2727,0;-18.1064,-.6388,0;-18.6064,.2272,0;-17.2404,-.1388,0;-17.7404,.7272,0;-16.3744,.3612,0;-16.8744,1.2272,0;-15.5083,.8612,0;-16.0083,1.7272,0;-14.6423,1.3612,0;-15.1423,2.2272,0;-13.7763,1.8612,0;-14.2763,2.7272,0;-12.9103,2.3612,0;-13.4103,3.2272,0;-12.0442,2.8612,0;-12.5442,3.7272,0;-11.1782,3.3612,0;-11.6782,4.2272,0;-10.3122,3.8612,0;-10.8122,4.7272,0;-9.4462,4.3612,0;-9.9462,5.2272,0;-8.5801,4.8612,0;-9.0801,5.7272,0;-7.7141,5.3612,0;-8.2141,6.2272,0;-6.8481,5.8612,0;-7.3481,6.7272,0;-5.616,7.7272,0;-5.116,6.8612,0;-3.384,7.8612,0;-3.884,8.7272,0;-4.75,8.2272,0;-2.1519,10.5933,0;-1.6519,7.9952,0;
Duplicates	ChEBI183146
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183146.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183146.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183146.sdf