CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181745_s0_t1 (97173)

Formula C₄₀H₅₂O₂

MW 564.85

InChIKey IRFNWXUIOYYOIK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 94

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 10.61

logP 10.8417

PSA 34.14

MR 186.732

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.95682

PM7_Total_Energy_ev -6202.74983

PM7_Electronic_Energy_ev -56559.36881

PM7_Dipole_Debye 6.40789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.976

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 714.88

PM7_COSMO_Volue_cubic_ang 794.43

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 7.976

PM7_Energy_Gap_ev 6.997

PM7_Global_Hardness_ev 3.4985

PM7_Global_Softness_ev 0.28583678719451194

PM7_Chemical_Potential_ev -4.4775

PM7_Electronigativity_ev 4.4775

PM7_Back_Donation_Energy_ev -0.874625

PM7_Electrophilicity_ev 2.8652288480777477

OPENEYE_Name 4-[(1~{E},3~{E},5~{E},7~{S},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,8,10,12,14,16,18,20,22-undecaenyl]-3,5,5-trimethyl-cyclohex-3-ene-1,2-dione

SMILES C1(=C(C(CC(=O)C1=O)(C)C)C=CC(=CC=CC(C=CC=CC(=CC=CC(=CC=CC(=CC=CC(C)C)C)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC(=CC=CC(=CC=CC(C)C)C)C)/C=C/C=C/[C@@H](/C=C/C=C(/C=C/C1=C(C)C(=O)C(=O)CC1(C)C)C)C

InChI 1/C40H52O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-28,30,32H,29H2,1-10H3

InChI_3D 1S/C40H52O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-28,30,32H,29H2,1-10H3/b17-13+,18-11+,19-12+,22-16+,23-15+,24-14+,28-27+,31-21+,33-20+,34-25+,35-26+/t32-/m0/s1

AuxInfo 1/0/N:37,38,34,33,36,35,32,31,39,40,7,6,11,9,10,8,21,17,16,15,13,12,20,19,14,18,5,4,28,27,24,23,26,25,22,1,2,29,3,30,42,41/E:(1,2)(9,10)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;s6;;;;;w8;s9;s10;s11;w6;w7;s8;w9;w10;w11;s5w18;s12s16;w13s17;w14s19;w15s20;s21;;s3s28;s2s28;s1;s22;s23;s24;s25;s26;s27;s27;s30;s30;d3;d29;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s27;s28;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;/rC:0,1.0052,0;.8675,1.5129,0;;.8675,2.5129,0;.0015,3.0129,0;-1.4985,7.8789,0;-2.4985,7.8789,0;.8675,5.5129,0;-5.4985,6.1469,0;-8.4985,6.1469,0;-11.4985,6.1469,0;.0015,6.0129,0;-4.4985,6.1469,0;-7.4985,6.1469,0;-10.4985,6.1469,0;-.9985,7.0129,0;-2.9985,7.0129,0;.8675,4.5129,0;-5.9985,7.0129,0;-8.9985,5.2808,0;-11.9985,7.0129,0;.0015,4.0129,0;.0015,7.0129,0;-3.9985,7.0129,0;-6.9985,7.0129,0;-9.9985,5.2808,0;-12.9985,7.0129,0;1.735,0,0;.8675,-.4975,0;1.735,1.0052,0;-1.5181,1.8757,0;-.8646,4.5129,0;1.0015,7.0129,0;-4.4985,7.8789,0;-7.4985,7.8789,0;-10.4985,4.4148,0;-12.9985,8.0129,0;-12.9985,6.0129,0;2.0807,1.9435,0;3.4578,.6979,0;-.8653,-.5013,0;.8675,-1.4975,0;1.3005,2.7629,0;-.4315,2.7629,0;-1.2485,8.3119,0;-2.7485,8.3119,0;1.3005,5.7629,0;-5.7485,5.7139,0;-8.7485,6.5799,0;-11.7485,5.7139,0;-.4315,5.7629,0;-4.2485,5.7139,0;-7.2485,5.7139,0;-10.2485,6.5799,0;-1.2485,6.5799,0;-2.7485,6.5799,0;1.3005,4.2629,0;-5.7485,7.4459,0;-8.7485,4.8478,0;-11.7485,7.4459,0;.0015,7.5129,0;-13.4985,7.0129,0;2.2275,.0863,0;1.9051,-.4702,0;-1.7668,1.442,0;-1.2694,2.3095,0;-1.9519,2.1244,0;-.6146,4.9459,0;-1.1146,4.0799,0;-1.2976,4.7629,0;1.0015,6.5129,0;1.0015,7.5129,0;1.5015,7.0129,0;-4.0655,8.1289,0;-4.9315,7.6289,0;-4.7485,8.3119,0;-7.0655,8.1289,0;-7.9315,7.6289,0;-7.7485,8.3119,0;-10.0655,4.1648,0;-10.9315,4.6648,0;-10.7485,3.9818,0;-12.4985,8.0129,0;-13.4985,8.0129,0;-12.9985,8.5129,0;-13.4985,6.0129,0;-12.4985,6.0129,0;-12.9985,5.5129,0;2.5499,1.7707,0;2.2536,2.4127,0;1.6115,2.1164,0;3.37,.2057,0;3.5456,1.1902,0;3.95,.6101,0;

Duplicates ChEBI181745_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181745_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181745_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181745_s0_t1.sdf

Formula	C₄₀H₅₂O₂
MW	564.85
InChIKey	IRFNWXUIOYYOIK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	94
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	10.61
logP	10.8417
PSA	34.14
MR	186.732
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.95682
PM7_Total_Energy_ev	-6202.74983
PM7_Electronic_Energy_ev	-56559.36881
PM7_Dipole_Debye	6.40789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.976
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	714.88
PM7_COSMO_Volue_cubic_ang	794.43
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	7.976
PM7_Energy_Gap_ev	6.997
PM7_Global_Hardness_ev	3.4985
PM7_Global_Softness_ev	0.28583678719451194
PM7_Chemical_Potential_ev	-4.4775
PM7_Electronigativity_ev	4.4775
PM7_Back_Donation_Energy_ev	-0.874625
PM7_Electrophilicity_ev	2.8652288480777477
OPENEYE_Name	4-[(1~{E},3~{E},5~{E},7~{S},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,8,10,12,14,16,18,20,22-undecaenyl]-3,5,5-trimethyl-cyclohex-3-ene-1,2-dione
SMILES	C1(=C(C(CC(=O)C1=O)(C)C)C=CC(=CC=CC(C=CC=CC(=CC=CC(=CC=CC(=CC=CC(C)C)C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC(=CC=CC(=CC=CC(C)C)C)C)/C=C/C=C/[C@@H](/C=C/C=C(/C=C/C1=C(C)C(=O)C(=O)CC1(C)C)C)C
InChI	1/C40H52O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-28,30,32H,29H2,1-10H3
InChI_3D	1S/C40H52O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-28,30,32H,29H2,1-10H3/b17-13+,18-11+,19-12+,22-16+,23-15+,24-14+,28-27+,31-21+,33-20+,34-25+,35-26+/t32-/m0/s1
AuxInfo	1/0/N:37,38,34,33,36,35,32,31,39,40,7,6,11,9,10,8,21,17,16,15,13,12,20,19,14,18,5,4,28,27,24,23,26,25,22,1,2,29,3,30,42,41/E:(1,2)(9,10)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;s6;;;;;w8;s9;s10;s11;w6;w7;s8;w9;w10;w11;s5w18;s12s16;w13s17;w14s19;w15s20;s21;;s3s28;s2s28;s1;s22;s23;s24;s25;s26;s27;s27;s30;s30;d3;d29;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s27;s28;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;/rC:0,1.0052,0;.8675,1.5129,0;;.8675,2.5129,0;.0015,3.0129,0;-1.4985,7.8789,0;-2.4985,7.8789,0;.8675,5.5129,0;-5.4985,6.1469,0;-8.4985,6.1469,0;-11.4985,6.1469,0;.0015,6.0129,0;-4.4985,6.1469,0;-7.4985,6.1469,0;-10.4985,6.1469,0;-.9985,7.0129,0;-2.9985,7.0129,0;.8675,4.5129,0;-5.9985,7.0129,0;-8.9985,5.2808,0;-11.9985,7.0129,0;.0015,4.0129,0;.0015,7.0129,0;-3.9985,7.0129,0;-6.9985,7.0129,0;-9.9985,5.2808,0;-12.9985,7.0129,0;1.735,0,0;.8675,-.4975,0;1.735,1.0052,0;-1.5181,1.8757,0;-.8646,4.5129,0;1.0015,7.0129,0;-4.4985,7.8789,0;-7.4985,7.8789,0;-10.4985,4.4148,0;-12.9985,8.0129,0;-12.9985,6.0129,0;2.0807,1.9435,0;3.4578,.6979,0;-.8653,-.5013,0;.8675,-1.4975,0;1.3005,2.7629,0;-.4315,2.7629,0;-1.2485,8.3119,0;-2.7485,8.3119,0;1.3005,5.7629,0;-5.7485,5.7139,0;-8.7485,6.5799,0;-11.7485,5.7139,0;-.4315,5.7629,0;-4.2485,5.7139,0;-7.2485,5.7139,0;-10.2485,6.5799,0;-1.2485,6.5799,0;-2.7485,6.5799,0;1.3005,4.2629,0;-5.7485,7.4459,0;-8.7485,4.8478,0;-11.7485,7.4459,0;.0015,7.5129,0;-13.4985,7.0129,0;2.2275,.0863,0;1.9051,-.4702,0;-1.7668,1.442,0;-1.2694,2.3095,0;-1.9519,2.1244,0;-.6146,4.9459,0;-1.1146,4.0799,0;-1.2976,4.7629,0;1.0015,6.5129,0;1.0015,7.5129,0;1.5015,7.0129,0;-4.0655,8.1289,0;-4.9315,7.6289,0;-4.7485,8.3119,0;-7.0655,8.1289,0;-7.9315,7.6289,0;-7.7485,8.3119,0;-10.0655,4.1648,0;-10.9315,4.6648,0;-10.7485,3.9818,0;-12.4985,8.0129,0;-13.4985,8.0129,0;-12.9985,8.5129,0;-13.4985,6.0129,0;-12.4985,6.0129,0;-12.9985,5.5129,0;2.5499,1.7707,0;2.2536,2.4127,0;1.6115,2.1164,0;3.37,.2057,0;3.5456,1.1902,0;3.95,.6101,0;
Duplicates	ChEBI181745_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181745_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181745_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181745_s0_t1.sdf