CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35332 (11512)

Formula C₄₀H₅₈O₂

MW 570.9

InChIKey XMXRPRQNVZIVTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.91

logP 11.1052

PSA 40.46

MR 191.068

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.52159

PM7_Total_Energy_ev -6284.75406

PM7_Electronic_Energy_ev -60919.70237

PM7_Dipole_Debye 4.81559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.81

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 756.58

PM7_COSMO_Volue_cubic_ang 827.92

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 7.81

PM7_Energy_Gap_ev 7.12

PM7_Global_Hardness_ev 3.56

PM7_Global_Softness_ev 0.2808988764044944

PM7_Chemical_Potential_ev -4.25

PM7_Electronigativity_ev 4.25

PM7_Back_Donation_Energy_ev -0.89

PM7_Electrophilicity_ev 2.53686797752809

OPENEYE_Name (2~{E},3~{E},5~{E},7~{E},9~{E})-6,10,14-trimethyl-2-[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E})-5,9,13,17-tetramethyloctadeca-2,4,6,8,10,12,16-heptaenylidene]pentadeca-3,5,7,9-tetraene-1,14-diol

SMILES C(=CC=C(C=CC=C(C=CC=C(C)CCCC(C)(C)O)C)CO)C=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C

Canonical_SMILES OC/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)C)C)C)/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)C)C

InChI 1/C40H58O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,41-42H,12,17,20,28,31-32H2,1-9H3

InChI_3D 1S/C40H58O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,41-42H,12,17,20,28,31-32H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+

AuxInfo 1/0/N:30,31,25,28,26,27,29,32,33,1,2,34,3,5,6,4,38,17,11,36,7,15,13,9,10,16,14,37,12,8,39,35,24,18,22,19,20,23,21,40,41,42/E:(1,2)(8,9)/rA:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;s1;s2;s3;s4;s5;s6;;s7w11;s9w13;s10w14;s8w12;w15;w16;d17;s18;s19;s20;s22;s23;s24;s24;;;s17;s21;s22s34;s23;s37;s38;s32s33s39;s35;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s41;s42;/rC:;-.5,-.866,0;-3,0,0;-.5,-4.3301,0;-6,-1.7321,0;-2,-6.9282,0;-2,0,0;0,-3.4641,0;-5,-1.7321,0;-1.5,-6.0622,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;0,-5.1962,0;-6.5,-.866,0;-3,-6.9282,0;-9,-3.4641,0;-1.5,.866,0;-4.5,-.866,0;-.5,-6.0622,0;-.5,-2.5981,0;-7.5,-.866,0;-3.5,-7.7942,0;-8.5,-4.3301,0;-2,1.7321,0;-5,0,0;0,-6.9282,0;-8,0,0;-4.5,-7.7942,0;-9,-5.1962,0;-7.5,-4.3301,0;-2.366,-11.7583,0;-1,-12.1244,0;-8.5,-2.5981,0;-1.5,-2.5981,0;-8,-1.7321,0;-3,-8.6603,0;-2.5,-9.5263,0;-2,-10.3923,0;-1.5,-11.2583,0;-2.5,-2.5981,0;-.634,-10.7583,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-1,-4.3301,0;-6.25,-2.1651,0;-1.75,-7.3612,0;-1.75,-.433,0;.5,-3.4641,0;-4.75,-2.1651,0;-1.75,-5.6292,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;.5,-5.1962,0;-6.25,-.433,0;-3.25,-6.4952,0;-9.5,-3.4641,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;-.433,-7.1782,0;.433,-6.6782,0;.25,-7.3612,0;-7.567,.25,0;-8.433,-.25,0;-8.25,.433,0;-4.5,-7.2942,0;-4.5,-8.2942,0;-5,-7.7942,0;-9.433,-4.9462,0;-8.567,-5.4462,0;-9.25,-5.6292,0;-7.5,-4.8301,0;-7.5,-3.8301,0;-7,-4.3301,0;-2.616,-11.3253,0;-2.116,-12.1913,0;-2.799,-12.0083,0;-1.433,-12.3744,0;-.567,-11.8744,0;-.75,-12.5574,0;-8.067,-2.8481,0;-8.933,-2.3481,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-8.433,-1.4821,0;-7.567,-1.9821,0;-3.433,-8.9103,0;-2.567,-8.4103,0;-2.067,-9.2763,0;-2.933,-9.7763,0;-1.567,-10.1423,0;-2.433,-10.6423,0;-2.75,-3.0311,0;-.201,-11.0083,0;

Duplicates ChEBI35332

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35332.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35332.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35332.sdf

Formula	C₄₀H₅₈O₂
MW	570.9
InChIKey	XMXRPRQNVZIVTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.91
logP	11.1052
PSA	40.46
MR	191.068
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.52159
PM7_Total_Energy_ev	-6284.75406
PM7_Electronic_Energy_ev	-60919.70237
PM7_Dipole_Debye	4.81559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.81
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	756.58
PM7_COSMO_Volue_cubic_ang	827.92
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	7.81
PM7_Energy_Gap_ev	7.12
PM7_Global_Hardness_ev	3.56
PM7_Global_Softness_ev	0.2808988764044944
PM7_Chemical_Potential_ev	-4.25
PM7_Electronigativity_ev	4.25
PM7_Back_Donation_Energy_ev	-0.89
PM7_Electrophilicity_ev	2.53686797752809
OPENEYE_Name	(2~{E},3~{E},5~{E},7~{E},9~{E})-6,10,14-trimethyl-2-[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E})-5,9,13,17-tetramethyloctadeca-2,4,6,8,10,12,16-heptaenylidene]pentadeca-3,5,7,9-tetraene-1,14-diol
SMILES	C(=CC=C(C=CC=C(C=CC=C(C)CCCC(C)(C)O)C)CO)C=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C
Canonical_SMILES	OC/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)C)C)C)/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)C)C
InChI	1/C40H58O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,41-42H,12,17,20,28,31-32H2,1-9H3
InChI_3D	1S/C40H58O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,41-42H,12,17,20,28,31-32H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+
AuxInfo	1/0/N:30,31,25,28,26,27,29,32,33,1,2,34,3,5,6,4,38,17,11,36,7,15,13,9,10,16,14,37,12,8,39,35,24,18,22,19,20,23,21,40,41,42/E:(1,2)(8,9)/rA:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;s1;s2;s3;s4;s5;s6;;s7w11;s9w13;s10w14;s8w12;w15;w16;d17;s18;s19;s20;s22;s23;s24;s24;;;s17;s21;s22s34;s23;s37;s38;s32s33s39;s35;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s41;s42;/rC:;-.5,-.866,0;-3,0,0;-.5,-4.3301,0;-6,-1.7321,0;-2,-6.9282,0;-2,0,0;0,-3.4641,0;-5,-1.7321,0;-1.5,-6.0622,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;0,-5.1962,0;-6.5,-.866,0;-3,-6.9282,0;-9,-3.4641,0;-1.5,.866,0;-4.5,-.866,0;-.5,-6.0622,0;-.5,-2.5981,0;-7.5,-.866,0;-3.5,-7.7942,0;-8.5,-4.3301,0;-2,1.7321,0;-5,0,0;0,-6.9282,0;-8,0,0;-4.5,-7.7942,0;-9,-5.1962,0;-7.5,-4.3301,0;-2.366,-11.7583,0;-1,-12.1244,0;-8.5,-2.5981,0;-1.5,-2.5981,0;-8,-1.7321,0;-3,-8.6603,0;-2.5,-9.5263,0;-2,-10.3923,0;-1.5,-11.2583,0;-2.5,-2.5981,0;-.634,-10.7583,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-1,-4.3301,0;-6.25,-2.1651,0;-1.75,-7.3612,0;-1.75,-.433,0;.5,-3.4641,0;-4.75,-2.1651,0;-1.75,-5.6292,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;.5,-5.1962,0;-6.25,-.433,0;-3.25,-6.4952,0;-9.5,-3.4641,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;-.433,-7.1782,0;.433,-6.6782,0;.25,-7.3612,0;-7.567,.25,0;-8.433,-.25,0;-8.25,.433,0;-4.5,-7.2942,0;-4.5,-8.2942,0;-5,-7.7942,0;-9.433,-4.9462,0;-8.567,-5.4462,0;-9.25,-5.6292,0;-7.5,-4.8301,0;-7.5,-3.8301,0;-7,-4.3301,0;-2.616,-11.3253,0;-2.116,-12.1913,0;-2.799,-12.0083,0;-1.433,-12.3744,0;-.567,-11.8744,0;-.75,-12.5574,0;-8.067,-2.8481,0;-8.933,-2.3481,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-8.433,-1.4821,0;-7.567,-1.9821,0;-3.433,-8.9103,0;-2.567,-8.4103,0;-2.067,-9.2763,0;-2.933,-9.7763,0;-1.567,-10.1423,0;-2.433,-10.6423,0;-2.75,-3.0311,0;-.201,-11.0083,0;
Duplicates	ChEBI35332
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35332.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35332.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35332.sdf