CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16833 (5940)

Formula C₄₀H₅₈

MW 538.9

InChIKey ATCICVFRSJQYDV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 2

XLogP3 0

XLogP 12.8

logP 13.162

PSA 0

MR 188.706

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.57468

PM7_Total_Energy_ev -5694.39716

PM7_Electronic_Energy_ev -56659.08754

PM7_Dipole_Debye 2.89527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.871

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 693.66

PM7_COSMO_Volue_cubic_ang 825.16

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 7.871

PM7_Energy_Gap_ev 7.315

PM7_Global_Hardness_ev 3.6575

PM7_Global_Softness_ev 0.2734107997265892

PM7_Chemical_Potential_ev -4.2135

PM7_Electronigativity_ev 4.2135

PM7_Back_Donation_Energy_ev -0.914375

PM7_Electrophilicity_ev 2.4270105604921395

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

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

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)/C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3

InChI_3D 1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

AuxInfo 1/0/N:30,31,32,33,25,26,28,34,27,29,1,2,35,36,3,4,5,37,14,15,9,10,38,40,6,7,13,16,11,12,8,39,22,23,17,18,20,24,19,21/E:(1,2)(3,4)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;s1;s2;s3;s4;s5;;;;s6w9;s7w10;s8w11;w13;w12;d14;d15;w16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s14;s15;s16;s20s35;s21s37;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;-3,0,0;-.5,-4.3301,0;-6,-1.7321,0;-2,0,0;0,-3.4641,0;-5,-1.7321,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;-1.5,-4.3301,0;-6.5,-.866,0;-9,-3.4641,0;-4,-8.6603,0;-.5,-7.7942,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,-.866,0;-7.5,-.866,0;-2,-5.1962,0;-8.5,-4.3301,0;-4.5,-9.5263,0;-1,-8.6603,0;-2,1.7321,0;-1.5,-2.5981,0;-5,0,0;-8,0,0;-3,-5.1962,0;-9,-5.1962,0;-7.5,-4.3301,0;-4,-10.3923,0;-5.5,-9.5263,0;-.5,-9.5263,0;-8.5,-2.5981,0;-3,-8.6603,0;-1,-6.9282,0;-8,-1.7321,0;-1.5,-6.0622,0;-2,-8.6603,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-.25,-4.7631,0;-6.25,-2.1651,0;-1.75,-.433,0;.5,-3.4641,0;-4.75,-2.1651,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;-1.75,-3.8971,0;-6.25,-.433,0;-9.5,-3.4641,0;-4.25,-8.2272,0;0,-7.7942,0;-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;-7.567,.25,0;-8.433,-.25,0;-8.25,.433,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;-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;-3.567,-10.1423,0;-3.75,-10.8253,0;-4.433,-10.6423,0;-5.5,-10.0263,0;-5.5,-9.0263,0;-6,-9.5263,0;-.067,-9.2763,0;-.933,-9.7763,0;-.25,-9.9593,0;-8.067,-2.8481,0;-8.933,-2.3481,0;-3,-8.1603,0;-3,-9.1603,0;-.567,-6.6782,0;-1.433,-7.1782,0;-8.433,-1.4821,0;-7.567,-1.9821,0;-1.933,-6.3122,0;-1.067,-5.8122,0;-2,-9.1603,0;-2,-8.1603,0;

Duplicates ChEBI16833;ChEBI62463

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16833.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16833.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16833.sdf

Formula	C₄₀H₅₈
MW	538.9
InChIKey	ATCICVFRSJQYDV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	2
XLogP3	0
XLogP	12.8
logP	13.162
PSA	0
MR	188.706
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.57468
PM7_Total_Energy_ev	-5694.39716
PM7_Electronic_Energy_ev	-56659.08754
PM7_Dipole_Debye	2.89527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.871
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	693.66
PM7_COSMO_Volue_cubic_ang	825.16
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	7.871
PM7_Energy_Gap_ev	7.315
PM7_Global_Hardness_ev	3.6575
PM7_Global_Softness_ev	0.2734107997265892
PM7_Chemical_Potential_ev	-4.2135
PM7_Electronigativity_ev	4.2135
PM7_Back_Donation_Energy_ev	-0.914375
PM7_Electrophilicity_ev	2.4270105604921395
OPENEYE_Name	(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene
SMILES	C(=CC=C(C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)/C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3
InChI_3D	1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
AuxInfo	1/0/N:30,31,32,33,25,26,28,34,27,29,1,2,35,36,3,4,5,37,14,15,9,10,38,40,6,7,13,16,11,12,8,39,22,23,17,18,20,24,19,21/E:(1,2)(3,4)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;s1;s2;s3;s4;s5;;;;s6w9;s7w10;s8w11;w13;w12;d14;d15;w16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s14;s15;s16;s20s35;s21s37;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;-3,0,0;-.5,-4.3301,0;-6,-1.7321,0;-2,0,0;0,-3.4641,0;-5,-1.7321,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;-1.5,-4.3301,0;-6.5,-.866,0;-9,-3.4641,0;-4,-8.6603,0;-.5,-7.7942,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,-.866,0;-7.5,-.866,0;-2,-5.1962,0;-8.5,-4.3301,0;-4.5,-9.5263,0;-1,-8.6603,0;-2,1.7321,0;-1.5,-2.5981,0;-5,0,0;-8,0,0;-3,-5.1962,0;-9,-5.1962,0;-7.5,-4.3301,0;-4,-10.3923,0;-5.5,-9.5263,0;-.5,-9.5263,0;-8.5,-2.5981,0;-3,-8.6603,0;-1,-6.9282,0;-8,-1.7321,0;-1.5,-6.0622,0;-2,-8.6603,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-.25,-4.7631,0;-6.25,-2.1651,0;-1.75,-.433,0;.5,-3.4641,0;-4.75,-2.1651,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;-1.75,-3.8971,0;-6.25,-.433,0;-9.5,-3.4641,0;-4.25,-8.2272,0;0,-7.7942,0;-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;-7.567,.25,0;-8.433,-.25,0;-8.25,.433,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;-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;-3.567,-10.1423,0;-3.75,-10.8253,0;-4.433,-10.6423,0;-5.5,-10.0263,0;-5.5,-9.0263,0;-6,-9.5263,0;-.067,-9.2763,0;-.933,-9.7763,0;-.25,-9.9593,0;-8.067,-2.8481,0;-8.933,-2.3481,0;-3,-8.1603,0;-3,-9.1603,0;-.567,-6.6782,0;-1.433,-7.1782,0;-8.433,-1.4821,0;-7.567,-1.9821,0;-1.933,-6.3122,0;-1.067,-5.8122,0;-2,-9.1603,0;-2,-8.1603,0;
Duplicates	ChEBI16833;ChEBI62463
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16833.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16833.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16833.sdf