CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178993 (95050)

Formula C₄₅H₇₄O₅

MW 695.08

InChIKey KVHRTEJCJJQKBU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 38

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 12.54

logP 12.7293

PSA 72.83

MR 218.843

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.52916

PM7_Total_Energy_ev -8002.90419

PM7_Electronic_Energy_ev -111143.10312

PM7_Dipole_Debye 1.39194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev 0.997

PM7_COSMO_Area_square_ang 645.16

PM7_COSMO_Volue_cubic_ang 1040.14

PM7_Electron_Affinity_ev -0.997

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 10.276

PM7_Global_Hardness_ev 5.138

PM7_Global_Softness_ev 0.1946282600233554

PM7_Chemical_Potential_ev -4.141

PM7_Electronigativity_ev 4.141

PM7_Back_Donation_Energy_ev -1.2845

PM7_Electrophilicity_ev 1.6687311210587776

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCC=CCC=CCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO

InChI 1/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24-25,27-28,30-31,33,43,46H,3-10,12,14-16,21,23,26,29,32,34-42H2,1-2H3

InChI_3D 1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24-25,27-28,30-31,33,43,46H,3-10,12,14-16,21,23,26,29,32,34-42H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-/t43-/m0/s1

AuxInfo 1/0/N:17,18,30,31,37,38,33,41,25,42,12,40,8,35,20,27,3,14,1,10,19,2,23,4,6,21,5,9,22,13,7,26,11,34,24,39,32,36,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s8;s4s9;s5s7;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s24s28;s25;s26;s27;s29;s30s33;s31;s34s36;s35;s38;s40s41;;;s43s44;d15;d16;s43;s15s44;s16s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s41;s42;s42;s43;s43;s44;s44;s45;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.7942,14.8923,0;.7942,15.8923,0;-.9378,13.8923,0;-2.5,-.866,0;-3,3.4641,0;2.5263,16.8923,0;-.9378,12.8923,0;-3,-1.7321,0;-4,3.4641,0;2.5263,17.8923,0;-4.4019,10.8923,0;-7,8.6603,0;-.5,-6.0622,0;9.4545,21.8923,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-.0718,14.3923,0;1.6602,16.3923,0;-1.8039,12.3923,0;-2.5,-2.5981,0;-4.5,4.3301,0;3.3923,18.3923,0;-3.5359,11.3923,0;-6.5,7.7942,0;-1,-5.1962,0;8.5884,21.3923,0;-2.6699,11.8923,0;-2,-3.4641,0;-5,5.1962,0;4.2583,18.8923,0;-6,6.9282,0;-1.5,-4.3301,0;7.7224,20.8923,0;-5.5,6.0622,0;5.1243,19.3923,0;6.8564,20.3923,0;5.9904,19.8923,0;-7.866,9.8923,0;-6.134,10.8923,0;-7,10.3923,0;-4.4019,9.8923,0;-8,8.6603,0;-8.7321,9.3923,0;-5.268,11.3923,0;-6.5,9.5263,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;1.2272,14.6423,0;.3612,16.1423,0;-1.3708,14.1423,0;-2.75,-.433,0;-2.75,3.8971,0;2.9593,16.6423,0;-.5048,12.6423,0;-3.5,-1.7321,0;-4.25,3.0311,0;2.0933,18.1423,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.7045,21.4593,0;9.2045,22.3253,0;9.8875,22.1423,0;-.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;-.3218,14.8253,0;.1782,13.9593,0;1.9102,15.9593,0;1.4102,16.8253,0;-2.0539,12.8253,0;-1.5539,11.9593,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.067,4.5801,0;-4.933,4.0801,0;3.6423,17.9593,0;3.1423,18.8253,0;-3.2859,10.9593,0;-3.7859,11.8253,0;-6.933,7.5442,0;-6.067,8.0442,0;-1.433,-5.4462,0;-.567,-4.9462,0;8.3384,21.8253,0;8.8384,20.9593,0;-2.9199,12.3253,0;-2.4199,11.4593,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-4.567,5.4462,0;-5.433,4.9462,0;4.5083,18.4593,0;4.0083,19.3253,0;-6.433,6.6782,0;-5.567,7.1782,0;-1.933,-4.5801,0;-1.067,-4.0801,0;7.4724,21.3253,0;7.9724,20.4593,0;-5.067,6.3122,0;-5.933,5.8122,0;5.3743,18.9593,0;4.8743,19.8253,0;6.6064,20.8253,0;7.1064,19.9593,0;6.2404,19.4593,0;5.7404,20.3253,0;-8.116,10.3253,0;-7.616,9.4593,0;-5.884,10.4593,0;-6.384,11.3253,0;-7.25,10.8253,0;-9.1651,9.6423,0;

Duplicates ChEBI178993

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178993.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178993.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178993.sdf

Formula	C₄₅H₇₄O₅
MW	695.08
InChIKey	KVHRTEJCJJQKBU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	38
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	12.54
logP	12.7293
PSA	72.83
MR	218.843
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.52916
PM7_Total_Energy_ev	-8002.90419
PM7_Electronic_Energy_ev	-111143.10312
PM7_Dipole_Debye	1.39194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	0.997
PM7_COSMO_Area_square_ang	645.16
PM7_COSMO_Volue_cubic_ang	1040.14
PM7_Electron_Affinity_ev	-0.997
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	10.276
PM7_Global_Hardness_ev	5.138
PM7_Global_Softness_ev	0.1946282600233554
PM7_Chemical_Potential_ev	-4.141
PM7_Electronigativity_ev	4.141
PM7_Back_Donation_Energy_ev	-1.2845
PM7_Electrophilicity_ev	1.6687311210587776
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCC=CCC=CCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24-25,27-28,30-31,33,43,46H,3-10,12,14-16,21,23,26,29,32,34-42H2,1-2H3
InChI_3D	1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24-25,27-28,30-31,33,43,46H,3-10,12,14-16,21,23,26,29,32,34-42H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-/t43-/m0/s1
AuxInfo	1/0/N:17,18,30,31,37,38,33,41,25,42,12,40,8,35,20,27,3,14,1,10,19,2,23,4,6,21,5,9,22,13,7,26,11,34,24,39,32,36,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s8;s4s9;s5s7;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s24s28;s25;s26;s27;s29;s30s33;s31;s34s36;s35;s38;s40s41;;;s43s44;d15;d16;s43;s15s44;s16s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s41;s42;s42;s43;s43;s44;s44;s45;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.7942,14.8923,0;.7942,15.8923,0;-.9378,13.8923,0;-2.5,-.866,0;-3,3.4641,0;2.5263,16.8923,0;-.9378,12.8923,0;-3,-1.7321,0;-4,3.4641,0;2.5263,17.8923,0;-4.4019,10.8923,0;-7,8.6603,0;-.5,-6.0622,0;9.4545,21.8923,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-.0718,14.3923,0;1.6602,16.3923,0;-1.8039,12.3923,0;-2.5,-2.5981,0;-4.5,4.3301,0;3.3923,18.3923,0;-3.5359,11.3923,0;-6.5,7.7942,0;-1,-5.1962,0;8.5884,21.3923,0;-2.6699,11.8923,0;-2,-3.4641,0;-5,5.1962,0;4.2583,18.8923,0;-6,6.9282,0;-1.5,-4.3301,0;7.7224,20.8923,0;-5.5,6.0622,0;5.1243,19.3923,0;6.8564,20.3923,0;5.9904,19.8923,0;-7.866,9.8923,0;-6.134,10.8923,0;-7,10.3923,0;-4.4019,9.8923,0;-8,8.6603,0;-8.7321,9.3923,0;-5.268,11.3923,0;-6.5,9.5263,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;1.2272,14.6423,0;.3612,16.1423,0;-1.3708,14.1423,0;-2.75,-.433,0;-2.75,3.8971,0;2.9593,16.6423,0;-.5048,12.6423,0;-3.5,-1.7321,0;-4.25,3.0311,0;2.0933,18.1423,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.7045,21.4593,0;9.2045,22.3253,0;9.8875,22.1423,0;-.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;-.3218,14.8253,0;.1782,13.9593,0;1.9102,15.9593,0;1.4102,16.8253,0;-2.0539,12.8253,0;-1.5539,11.9593,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.067,4.5801,0;-4.933,4.0801,0;3.6423,17.9593,0;3.1423,18.8253,0;-3.2859,10.9593,0;-3.7859,11.8253,0;-6.933,7.5442,0;-6.067,8.0442,0;-1.433,-5.4462,0;-.567,-4.9462,0;8.3384,21.8253,0;8.8384,20.9593,0;-2.9199,12.3253,0;-2.4199,11.4593,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-4.567,5.4462,0;-5.433,4.9462,0;4.5083,18.4593,0;4.0083,19.3253,0;-6.433,6.6782,0;-5.567,7.1782,0;-1.933,-4.5801,0;-1.067,-4.0801,0;7.4724,21.3253,0;7.9724,20.4593,0;-5.067,6.3122,0;-5.933,5.8122,0;5.3743,18.9593,0;4.8743,19.8253,0;6.6064,20.8253,0;7.1064,19.9593,0;6.2404,19.4593,0;5.7404,20.3253,0;-8.116,10.3253,0;-7.616,9.4593,0;-5.884,10.4593,0;-6.384,11.3253,0;-7.25,10.8253,0;-9.1651,9.6423,0;
Duplicates	ChEBI178993
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178993.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178993.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178993.sdf