CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178729 (94827)

Formula C₄₀H₅₂

MW 532.85

InChIKey VKICVXOZINUTEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 14

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 14.51

logP 12.49

PSA 0

MR 187.284

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.4935

PM7_Total_Energy_ev -5611.67563

PM7_Electronic_Energy_ev -49604.98377

PM7_Dipole_Debye 2.09272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.785

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 731.98

PM7_COSMO_Volue_cubic_ang 771.91

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 7.785

PM7_Energy_Gap_ev 7.071

PM7_Global_Hardness_ev 3.5355

PM7_Global_Softness_ev 0.282845424975251

PM7_Chemical_Potential_ev -4.2495

PM7_Electronigativity_ev 4.2495

PM7_Back_Donation_Energy_ev -0.883875

PM7_Electrophilicity_ev 2.5538467331353414

OPENEYE_Name (4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecaene

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

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

InChI 1/C40H52/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/h11-32H,1-10H3

InChI_3D 1S/C40H52/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/h11-32H,1-10H3/b12-11+,23-13+,24-14+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

AuxInfo 1/0/N:37,38,39,40,31,32,35,36,33,34,1,2,7,8,3,4,5,6,21,22,15,16,13,14,9,10,19,20,17,18,11,12,29,30,23,24,27,28,25,26/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;w3;w4;w5;w6;w7;w8;s1;s2;s3;s4;s5;s6;s7;s8;s9w15;s10w16;s11w17;s12w18;s13w19;s14w20;d21;d22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;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:;-.5,-.866,0;-3,1.7321,0;-.5,-4.3301,0;-6,3.4641,0;1,-6.9282,0;-6,6.9282,0;1,-10.3923,0;-2,1.7321,0;0,-3.4641,0;-5,3.4641,0;1.5,-6.0622,0;-6.5,6.0622,0;1.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-3.5,2.5981,0;0,-5.1962,0;-6.5,4.3301,0;1.5,-7.7942,0;-6.5,7.7942,0;1.5,-11.2583,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,2.5981,0;1,-5.1962,0;-6,5.1962,0;1,-8.6603,0;-6,8.6603,0;2.5,-11.2583,0;-2,0,0;-1.5,-2.5981,0;-5,1.7321,0;1.5,-4.3301,0;-5,5.1962,0;0,-8.6603,0;-6.5,9.5263,0;-5,8.6603,0;3,-12.1244,0;3,-10.3923,0;.5,0,0;-1,-.866,0;-3.25,1.299,0;-1,-4.3301,0;-6.25,3.0311,0;.5,-6.9282,0;-5.5,6.9282,0;.5,-10.3923,0;-1.75,2.1651,0;.5,-3.4641,0;-4.75,3.8971,0;2,-6.0622,0;-7,6.0622,0;2,-9.5263,0;-.25,1.299,0;.5,-1.7321,0;-3.25,3.0311,0;-.25,-5.6292,0;-7,4.3301,0;2,-7.7942,0;-7,7.7942,0;1.25,-11.6913,0;-2.433,.25,0;-1.567,-.25,0;-2.25,-.433,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-5.433,1.9821,0;-4.567,1.4821,0;-5.25,1.299,0;1.933,-4.5801,0;1.067,-4.0801,0;1.75,-3.8971,0;-5,5.6962,0;-5,4.6962,0;-4.5,5.1962,0;0,-9.1603,0;0,-8.1603,0;-.5,-8.6603,0;-6.933,9.2763,0;-6.067,9.7763,0;-6.75,9.9593,0;-5,9.1603,0;-5,8.1603,0;-4.5,8.6603,0;2.567,-12.3744,0;3.433,-11.8744,0;3.25,-12.5574,0;3.433,-10.6423,0;2.567,-10.1423,0;3.25,-9.9593,0;

Duplicates ChEBI178729

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178729.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178729.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178729.sdf

Formula	C₄₀H₅₂
MW	532.85
InChIKey	VKICVXOZINUTEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	14
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	14.51
logP	12.49
PSA	0
MR	187.284
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.4935
PM7_Total_Energy_ev	-5611.67563
PM7_Electronic_Energy_ev	-49604.98377
PM7_Dipole_Debye	2.09272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.785
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	731.98
PM7_COSMO_Volue_cubic_ang	771.91
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	7.785
PM7_Energy_Gap_ev	7.071
PM7_Global_Hardness_ev	3.5355
PM7_Global_Softness_ev	0.282845424975251
PM7_Chemical_Potential_ev	-4.2495
PM7_Electronigativity_ev	4.2495
PM7_Back_Donation_Energy_ev	-0.883875
PM7_Electrophilicity_ev	2.5538467331353414
OPENEYE_Name	(4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecaene
SMILES	C(=CC=C(C=CC=C(C=CC=C(C=CC=C(C)C)C)C)C)C=C(C=CC=C(C=CC=C(C=CC=C(C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC=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
InChI	1/C40H52/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/h11-32H,1-10H3
InChI_3D	1S/C40H52/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/h11-32H,1-10H3/b12-11+,23-13+,24-14+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
AuxInfo	1/0/N:37,38,39,40,31,32,35,36,33,34,1,2,7,8,3,4,5,6,21,22,15,16,13,14,9,10,19,20,17,18,11,12,29,30,23,24,27,28,25,26/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;w3;w4;w5;w6;w7;w8;s1;s2;s3;s4;s5;s6;s7;s8;s9w15;s10w16;s11w17;s12w18;s13w19;s14w20;d21;d22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;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:;-.5,-.866,0;-3,1.7321,0;-.5,-4.3301,0;-6,3.4641,0;1,-6.9282,0;-6,6.9282,0;1,-10.3923,0;-2,1.7321,0;0,-3.4641,0;-5,3.4641,0;1.5,-6.0622,0;-6.5,6.0622,0;1.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-3.5,2.5981,0;0,-5.1962,0;-6.5,4.3301,0;1.5,-7.7942,0;-6.5,7.7942,0;1.5,-11.2583,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,2.5981,0;1,-5.1962,0;-6,5.1962,0;1,-8.6603,0;-6,8.6603,0;2.5,-11.2583,0;-2,0,0;-1.5,-2.5981,0;-5,1.7321,0;1.5,-4.3301,0;-5,5.1962,0;0,-8.6603,0;-6.5,9.5263,0;-5,8.6603,0;3,-12.1244,0;3,-10.3923,0;.5,0,0;-1,-.866,0;-3.25,1.299,0;-1,-4.3301,0;-6.25,3.0311,0;.5,-6.9282,0;-5.5,6.9282,0;.5,-10.3923,0;-1.75,2.1651,0;.5,-3.4641,0;-4.75,3.8971,0;2,-6.0622,0;-7,6.0622,0;2,-9.5263,0;-.25,1.299,0;.5,-1.7321,0;-3.25,3.0311,0;-.25,-5.6292,0;-7,4.3301,0;2,-7.7942,0;-7,7.7942,0;1.25,-11.6913,0;-2.433,.25,0;-1.567,-.25,0;-2.25,-.433,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-5.433,1.9821,0;-4.567,1.4821,0;-5.25,1.299,0;1.933,-4.5801,0;1.067,-4.0801,0;1.75,-3.8971,0;-5,5.6962,0;-5,4.6962,0;-4.5,5.1962,0;0,-9.1603,0;0,-8.1603,0;-.5,-8.6603,0;-6.933,9.2763,0;-6.067,9.7763,0;-6.75,9.9593,0;-5,9.1603,0;-5,8.1603,0;-4.5,8.6603,0;2.567,-12.3744,0;3.433,-11.8744,0;3.25,-12.5574,0;3.433,-10.6423,0;2.567,-10.1423,0;3.25,-9.9593,0;
Duplicates	ChEBI178729
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178729.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178729.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178729.sdf