CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186597 (101113)

Formula C₄₀H₇₄O₂

MW 587.02

InChIKey NIYHNGXBTLSPQK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 35

Unbranched_Chain 23

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 15.41

logP 13.941

PSA 26.3

MR 194.257

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.16659

PM7_Total_Energy_ev -6505.66867

PM7_Electronic_Energy_ev -81078.47227

PM7_Dipole_Debye 1.74177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.563

PM7_LUMO_Energy_ev 1.01

PM7_COSMO_Area_square_ang 659.65

PM7_COSMO_Volue_cubic_ang 932.26

PM7_Electron_Affinity_ev -1.01

PM7_Ionization_Energy_ev 9.563

PM7_Energy_Gap_ev 10.573

PM7_Global_Hardness_ev 5.2865

PM7_Global_Softness_ev 0.18916107065165988

PM7_Chemical_Potential_ev -4.2765

PM7_Electronigativity_ev 4.2765

PM7_Back_Donation_Energy_ev -1.321625

PM7_Electrophilicity_ev 1.7297316040858792

OPENEYE_Name [(~{Z})-docos-11-enyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OCCCCCCCCCCC=CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCC/C=CCCCCCCCCCCOC(=O)CCCCCCC/C=CC/C=CCCCCC

InChI 1/C40H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,24H,3-11,13,15-17,19,22-23,25-39H2,1-2H3

InChI_3D 1S/C40H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,24H,3-11,13,15-17,19,22-23,25-39H2,1-2H3/b14-12-,21-20-,24-18-

AuxInfo 1/0/N:9,8,17,16,24,23,29,18,33,11,34,3,31,1,26,10,20,2,13,5,6,14,21,4,27,12,32,19,35,25,36,30,37,28,38,22,39,15,40,7,41,42/rA:116nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16s18;s17;s19;s20;s21;s22;s24;s25s28;s26;s27;s29;s31s33;s32;s35;s36;s37;s38;s39;d7;s7s40;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;s39;s40;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-10.5,19.9186,0;-9.5,19.9186,0;-4.5,9.5263,0;2,-5.1962,0;-15.5,28.5789,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-11,20.7846,0;-9,19.0526,0;-4,8.6603,0;1.5,-4.3301,0;-15,27.7128,0;.5,-2.5981,0;-1.5,4.3301,0;-11.5,21.6506,0;-8.5,18.1865,0;-3.5,7.7942,0;1,-3.4641,0;-14.5,26.8468,0;-2,5.1962,0;-12,22.5167,0;-8,17.3205,0;-3,6.9282,0;-14,25.9808,0;-2.5,6.0622,0;-12.5,23.3827,0;-7.5,16.4545,0;-13.5,25.1147,0;-13,24.2487,0;-7,15.5885,0;-6.5,14.7224,0;-6,13.8564,0;-5.5,12.9904,0;-5,12.1244,0;-4.5,11.2583,0;-5.5,9.5263,0;-4,10.3923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-10.75,19.4856,0;-9.25,20.3516,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-15.067,28.8289,0;-15.933,28.3289,0;-15.75,29.0119,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-10.567,21.0346,0;-11.433,20.5346,0;-9.433,18.8026,0;-8.567,19.3026,0;-3.567,8.9103,0;-4.433,8.4103,0;1.933,-4.0801,0;1.067,-4.5801,0;-15.433,27.4628,0;-14.567,27.9628,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-11.067,21.9006,0;-11.933,21.4006,0;-8.933,17.9365,0;-8.067,18.4365,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;-14.933,26.5968,0;-14.067,27.0968,0;-2.433,4.9462,0;-1.567,5.4462,0;-11.567,22.7667,0;-12.433,22.2667,0;-8.433,17.0705,0;-7.567,17.5705,0;-2.567,7.1782,0;-3.433,6.6782,0;-14.433,25.7308,0;-13.567,26.2308,0;-2.933,5.8122,0;-2.067,6.3122,0;-12.067,23.6327,0;-12.933,23.1327,0;-7.933,16.2045,0;-7.067,16.7045,0;-13.933,24.8647,0;-13.067,25.3647,0;-12.567,24.4987,0;-13.433,23.9987,0;-7.433,15.3385,0;-6.567,15.8385,0;-6.933,14.4724,0;-6.067,14.9724,0;-6.433,13.6064,0;-5.567,14.1064,0;-5.933,12.7404,0;-5.067,13.2404,0;-5.433,11.8744,0;-4.567,12.3744,0;-4.933,11.0083,0;-4.067,11.5083,0;

Duplicates ChEBI186597

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186597.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186597.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186597.sdf

Formula	C₄₀H₇₄O₂
MW	587.02
InChIKey	NIYHNGXBTLSPQK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	35
Unbranched_Chain	23
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	15.41
logP	13.941
PSA	26.3
MR	194.257
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.16659
PM7_Total_Energy_ev	-6505.66867
PM7_Electronic_Energy_ev	-81078.47227
PM7_Dipole_Debye	1.74177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.563
PM7_LUMO_Energy_ev	1.01
PM7_COSMO_Area_square_ang	659.65
PM7_COSMO_Volue_cubic_ang	932.26
PM7_Electron_Affinity_ev	-1.01
PM7_Ionization_Energy_ev	9.563
PM7_Energy_Gap_ev	10.573
PM7_Global_Hardness_ev	5.2865
PM7_Global_Softness_ev	0.18916107065165988
PM7_Chemical_Potential_ev	-4.2765
PM7_Electronigativity_ev	4.2765
PM7_Back_Donation_Energy_ev	-1.321625
PM7_Electrophilicity_ev	1.7297316040858792
OPENEYE_Name	[(~{Z})-docos-11-enyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OCCCCCCCCCCC=CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCCOC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI	1/C40H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,24H,3-11,13,15-17,19,22-23,25-39H2,1-2H3
InChI_3D	1S/C40H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,24H,3-11,13,15-17,19,22-23,25-39H2,1-2H3/b14-12-,21-20-,24-18-
AuxInfo	1/0/N:9,8,17,16,24,23,29,18,33,11,34,3,31,1,26,10,20,2,13,5,6,14,21,4,27,12,32,19,35,25,36,30,37,28,38,22,39,15,40,7,41,42/rA:116nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16s18;s17;s19;s20;s21;s22;s24;s25s28;s26;s27;s29;s31s33;s32;s35;s36;s37;s38;s39;d7;s7s40;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;s39;s40;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-10.5,19.9186,0;-9.5,19.9186,0;-4.5,9.5263,0;2,-5.1962,0;-15.5,28.5789,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-11,20.7846,0;-9,19.0526,0;-4,8.6603,0;1.5,-4.3301,0;-15,27.7128,0;.5,-2.5981,0;-1.5,4.3301,0;-11.5,21.6506,0;-8.5,18.1865,0;-3.5,7.7942,0;1,-3.4641,0;-14.5,26.8468,0;-2,5.1962,0;-12,22.5167,0;-8,17.3205,0;-3,6.9282,0;-14,25.9808,0;-2.5,6.0622,0;-12.5,23.3827,0;-7.5,16.4545,0;-13.5,25.1147,0;-13,24.2487,0;-7,15.5885,0;-6.5,14.7224,0;-6,13.8564,0;-5.5,12.9904,0;-5,12.1244,0;-4.5,11.2583,0;-5.5,9.5263,0;-4,10.3923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-10.75,19.4856,0;-9.25,20.3516,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-15.067,28.8289,0;-15.933,28.3289,0;-15.75,29.0119,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-10.567,21.0346,0;-11.433,20.5346,0;-9.433,18.8026,0;-8.567,19.3026,0;-3.567,8.9103,0;-4.433,8.4103,0;1.933,-4.0801,0;1.067,-4.5801,0;-15.433,27.4628,0;-14.567,27.9628,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-11.067,21.9006,0;-11.933,21.4006,0;-8.933,17.9365,0;-8.067,18.4365,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;-14.933,26.5968,0;-14.067,27.0968,0;-2.433,4.9462,0;-1.567,5.4462,0;-11.567,22.7667,0;-12.433,22.2667,0;-8.433,17.0705,0;-7.567,17.5705,0;-2.567,7.1782,0;-3.433,6.6782,0;-14.433,25.7308,0;-13.567,26.2308,0;-2.933,5.8122,0;-2.067,6.3122,0;-12.067,23.6327,0;-12.933,23.1327,0;-7.933,16.2045,0;-7.067,16.7045,0;-13.933,24.8647,0;-13.067,25.3647,0;-12.567,24.4987,0;-13.433,23.9987,0;-7.433,15.3385,0;-6.567,15.8385,0;-6.933,14.4724,0;-6.067,14.9724,0;-6.433,13.6064,0;-5.567,14.1064,0;-5.933,12.7404,0;-5.067,13.2404,0;-5.433,11.8744,0;-4.567,12.3744,0;-4.933,11.0083,0;-4.067,11.5083,0;
Duplicates	ChEBI186597
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186597.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186597.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186597.sdf