CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6602 (2933)

Formula C₄₀H₅₆O

MW 552.88

InChIKey IFTRFNLCKUZSNG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 96

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 10.01

logP 11.9104

PSA 20.23

MR 189.394

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.33689

PM7_Total_Energy_ev -5961.72565

PM7_Electronic_Energy_ev -55405.20084

PM7_Dipole_Debye 2.57867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.69

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 723.8

PM7_COSMO_Volue_cubic_ang 834.04

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 7.69

PM7_Energy_Gap_ev 6.993

PM7_Global_Hardness_ev 3.4965

PM7_Global_Softness_ev 0.286000286000286

PM7_Chemical_Potential_ev -4.1935

PM7_Electronigativity_ev 4.1935

PM7_Back_Donation_Energy_ev -0.874125

PM7_Electrophilicity_ev 2.5147207564707563

OPENEYE_Name (2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-1-ol

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

Canonical_SMILES OC/C(=C/CC/C(=C/C=C/C(=C/C=C/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

InChI 1/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3

InChI_3D 1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+

AuxInfo 1/0/N:33,34,27,28,31,29,30,32,35,1,2,36,3,4,5,6,37,17,11,12,38,7,8,15,13,14,9,10,16,39,18,40,25,19,20,23,21,22,24,26,41/E:(1,2)/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;s1;s2;s3;s4;s5;s6;;;s7w11;s8w12;s9w13;s10w14;w15;w16;d17;w18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s17;s18;s23s36;s24s37;s26;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;/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;-1.5,-4.3301,0;-6.5,-.866,0;-1.5,-7.7942,0;-9,-3.4641,0;-.5,-11.2583,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,-.866,0;-2,-5.1962,0;-7.5,-.866,0;-2,-8.6603,0;-8.5,-4.3301,0;.5,-11.2583,0;-2,1.7321,0;-1.5,-2.5981,0;-5,0,0;-3,-5.1962,0;-8,0,0;-3,-8.6603,0;-9,-5.1962,0;-7.5,-4.3301,0;1,-12.1244,0;-8.5,-2.5981,0;-1,-10.3923,0;-8,-1.7321,0;-1.5,-9.5263,0;1,-10.3923,0;1.5,-9.5263,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-.25,-4.7631,0;-6.25,-2.1651,0;-2.5,-6.9282,0;-1.75,-.433,0;.5,-3.4641,0;-4.75,-2.1651,0;-1,-6.0622,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;-1.75,-3.8971,0;-6.25,-.433,0;-1,-7.7942,0;-9.5,-3.4641,0;-.75,-11.6913,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;-3,-5.6962,0;-3,-4.6962,0;-3.5,-5.1962,0;-7.567,.25,0;-8.433,-.25,0;-8.25,.433,0;-3,-8.1603,0;-3,-9.1603,0;-3.5,-8.6603,0;-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;.567,-12.3744,0;1.433,-11.8744,0;1.25,-12.5574,0;-8.067,-2.8481,0;-8.933,-2.3481,0;-.567,-10.1423,0;-1.433,-10.6423,0;-8.433,-1.4821,0;-7.567,-1.9821,0;-1.933,-9.7763,0;-1.067,-9.2763,0;1.433,-10.6423,0;.567,-10.1423,0;2,-9.5263,0;

Duplicates ChEBI6602

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6602.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6602.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6602.sdf

Formula	C₄₀H₅₆O
MW	552.88
InChIKey	IFTRFNLCKUZSNG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	96
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	10.01
logP	11.9104
PSA	20.23
MR	189.394
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.33689
PM7_Total_Energy_ev	-5961.72565
PM7_Electronic_Energy_ev	-55405.20084
PM7_Dipole_Debye	2.57867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.69
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	723.8
PM7_COSMO_Volue_cubic_ang	834.04
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	7.69
PM7_Energy_Gap_ev	6.993
PM7_Global_Hardness_ev	3.4965
PM7_Global_Softness_ev	0.286000286000286
PM7_Chemical_Potential_ev	-4.1935
PM7_Electronigativity_ev	4.1935
PM7_Back_Donation_Energy_ev	-0.874125
PM7_Electrophilicity_ev	2.5147207564707563
OPENEYE_Name	(2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-1-ol
SMILES	C(=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)CO)C)C)C=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C
Canonical_SMILES	OC/C(=C/CC/C(=C/C=C/C(=C/C=C/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
InChI	1/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3
InChI_3D	1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+
AuxInfo	1/0/N:33,34,27,28,31,29,30,32,35,1,2,36,3,4,5,6,37,17,11,12,38,7,8,15,13,14,9,10,16,39,18,40,25,19,20,23,21,22,24,26,41/E:(1,2)/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;s1;s2;s3;s4;s5;s6;;;s7w11;s8w12;s9w13;s10w14;w15;w16;d17;w18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s17;s18;s23s36;s24s37;s26;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;/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;-1.5,-4.3301,0;-6.5,-.866,0;-1.5,-7.7942,0;-9,-3.4641,0;-.5,-11.2583,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,-.866,0;-2,-5.1962,0;-7.5,-.866,0;-2,-8.6603,0;-8.5,-4.3301,0;.5,-11.2583,0;-2,1.7321,0;-1.5,-2.5981,0;-5,0,0;-3,-5.1962,0;-8,0,0;-3,-8.6603,0;-9,-5.1962,0;-7.5,-4.3301,0;1,-12.1244,0;-8.5,-2.5981,0;-1,-10.3923,0;-8,-1.7321,0;-1.5,-9.5263,0;1,-10.3923,0;1.5,-9.5263,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-.25,-4.7631,0;-6.25,-2.1651,0;-2.5,-6.9282,0;-1.75,-.433,0;.5,-3.4641,0;-4.75,-2.1651,0;-1,-6.0622,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;-1.75,-3.8971,0;-6.25,-.433,0;-1,-7.7942,0;-9.5,-3.4641,0;-.75,-11.6913,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;-3,-5.6962,0;-3,-4.6962,0;-3.5,-5.1962,0;-7.567,.25,0;-8.433,-.25,0;-8.25,.433,0;-3,-8.1603,0;-3,-9.1603,0;-3.5,-8.6603,0;-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;.567,-12.3744,0;1.433,-11.8744,0;1.25,-12.5574,0;-8.067,-2.8481,0;-8.933,-2.3481,0;-.567,-10.1423,0;-1.433,-10.6423,0;-8.433,-1.4821,0;-7.567,-1.9821,0;-1.933,-9.7763,0;-1.067,-9.2763,0;1.433,-10.6423,0;.567,-10.1423,0;2,-9.5263,0;
Duplicates	ChEBI6602
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6602.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6602.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6602.sdf