CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7037_s0 (3222)

Formula C₄₀H₅₆O

MW 552.88

InChIKey GFPJSSAOISEBQL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 99

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 11.26

logP 11.817

PSA 9.23

MR 183.915

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.61477

PM7_Total_Energy_ev -5963.27835

PM7_Electronic_Energy_ev -59912.34417

PM7_Dipole_Debye 0.88395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.848

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 666.33

PM7_COSMO_Volue_cubic_ang 785.93

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 7.848

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -4.228

PM7_Electronigativity_ev 4.228

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 2.4690585635359117

OPENEYE_Name (2~{R},7~{a}~{S})-4,4,7~{a}-trimethyl-2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-1,5,10,14-tetramethyl-16-(2,6,6-trimethylcyclohexen-1-yl)hexadeca-1,3,5,7,9,11,13,15-octaenyl]-2,5,6,7-tetrahydrobenzofuran

SMILES C1=C2C(CCCC2(OC1C(=CC=CC(=CC=CC=C(C=CC=C(C=CC3=C(CCCC3(C)C)C)C)C)C)C)C)(C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C([C@H]1C=C2[C@](O1)(C)CCCC2(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C

InChI 1/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3

InChI_3D 1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+/t36-,40+/m1/s1

AuxInfo 1/0/N:33,34,32,31,35,36,37,38,39,40,7,8,9,10,22,23,13,14,11,15,12,16,21,6,5,24,25,26,1,18,19,17,4,20,2,27,3,28,29,30,41/E:(6,7)(8,9)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;w5;;w7;;;w9;w10;s7;s8;s9;s10;s6w15;s11w13;s12w14;w16;s4;s21;;s22;s23;s23;s1s20;s2s24;s3s25;s3s26;s4;s17;s18;s19;s20;s28;s28;s29;s29;s30;s27s30;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;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:2.6938,-.3125,0;12.1424,-7.838,0;1.736,-.0012,0;13.0931,-8.1483,0;11.9344,-6.8599,0;12.6775,-6.1907,0;8.9923,-1.3513,0;8.0412,-1.0424,0;11.3104,-3.9255,0;5.7231,1.5317,0;10.3594,-3.6165,0;6.6741,1.2228,0;9.2003,-2.3295,0;7.8332,-.0643,0;11.5184,-4.9036,0;4.98,.8626,0;12.4695,-5.2126,0;10.1514,-2.6384,0;6.8821,.2447,0;4.0289,1.1715,0;13.3053,-9.1256,0;12.5593,-9.7993,0;0,1.0058,0;11.6011,-9.4958,0;;.868,1.5138,0;3.2858,.5023,0;11.3964,-8.5118,0;.868,-.4978,0;1.736,1.0058,0;14.3918,-6.9754,0;13.2126,-4.5434,0;10.8945,-1.9692,0;6.139,-.4245,0;3.8209,2.1496,0;10.8669,-7.6635,0;9.7723,-9.1634,0;1.9907,-1.8402,0;-.2561,-1.8391,0;1.9242,2.7457,0;2.6938,1.3169,0;2.8483,-.788,0;11.4589,-6.7054,0;13.153,-6.3452,0;9.3638,-1.0167,0;7.6697,-1.377,0;11.682,-3.5909,0;5.6191,2.0208,0;9.9878,-3.9511,0;7.0457,1.5574,0;8.8287,-2.6641,0;8.2048,.2703,0;11.1469,-5.2382,0;5.084,.3735,0;13.5713,-9.5489,0;13.7683,-8.9367,0;12.327,-10.2421,0;12.9544,-10.1058,0;-.4922,.918,0;-.1729,1.475,0;11.1014,-9.5131,0;11.5333,-9.9912,0;-.1701,-.4702,0;-.4925,.0863,0;.5459,1.8962,0;1.1901,1.8962,0;3.6574,.1677,0;14.7269,-7.3464,0;14.0566,-6.6043,0;14.7628,-6.6402,0;13.5472,-4.9149,0;12.878,-4.1718,0;13.5841,-4.2088,0;11.229,-2.3408,0;10.5599,-1.5977,0;11.266,-1.6346,0;5.8045,-.053,0;6.4736,-.7961,0;5.7675,-.7591,0;3.3318,2.0456,0;4.31,2.2536,0;3.7169,2.6387,0;11.291,-7.3987,0;10.4427,-7.9283,0;10.6021,-7.2393,0;9.5861,-8.6994,0;9.9585,-9.6275,0;9.3082,-9.3496,0;1.6071,-2.161,0;2.3742,-1.5195,0;2.3114,-2.2238,0;.1272,-2.1602,0;-.5772,-2.2223,0;-.6393,-1.5179,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;

Duplicates ChEBI7037_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7037_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7037_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7037_s0.sdf

Formula	C₄₀H₅₆O
MW	552.88
InChIKey	GFPJSSAOISEBQL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	99
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	11.26
logP	11.817
PSA	9.23
MR	183.915
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.61477
PM7_Total_Energy_ev	-5963.27835
PM7_Electronic_Energy_ev	-59912.34417
PM7_Dipole_Debye	0.88395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.848
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	666.33
PM7_COSMO_Volue_cubic_ang	785.93
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	7.848
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-4.228
PM7_Electronigativity_ev	4.228
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	2.4690585635359117
OPENEYE_Name	(2~{R},7~{a}~{S})-4,4,7~{a}-trimethyl-2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-1,5,10,14-tetramethyl-16-(2,6,6-trimethylcyclohexen-1-yl)hexadeca-1,3,5,7,9,11,13,15-octaenyl]-2,5,6,7-tetrahydrobenzofuran
SMILES	C1=C2C(CCCC2(OC1C(=CC=CC(=CC=CC=C(C=CC=C(C=CC3=C(CCCC3(C)C)C)C)C)C)C)C)(C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C([C@H]1C=C2[C@](O1)(C)CCCC2(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C
InChI	1/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3
InChI_3D	1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+/t36-,40+/m1/s1
AuxInfo	1/0/N:33,34,32,31,35,36,37,38,39,40,7,8,9,10,22,23,13,14,11,15,12,16,21,6,5,24,25,26,1,18,19,17,4,20,2,27,3,28,29,30,41/E:(6,7)(8,9)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;w5;;w7;;;w9;w10;s7;s8;s9;s10;s6w15;s11w13;s12w14;w16;s4;s21;;s22;s23;s23;s1s20;s2s24;s3s25;s3s26;s4;s17;s18;s19;s20;s28;s28;s29;s29;s30;s27s30;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;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:2.6938,-.3125,0;12.1424,-7.838,0;1.736,-.0012,0;13.0931,-8.1483,0;11.9344,-6.8599,0;12.6775,-6.1907,0;8.9923,-1.3513,0;8.0412,-1.0424,0;11.3104,-3.9255,0;5.7231,1.5317,0;10.3594,-3.6165,0;6.6741,1.2228,0;9.2003,-2.3295,0;7.8332,-.0643,0;11.5184,-4.9036,0;4.98,.8626,0;12.4695,-5.2126,0;10.1514,-2.6384,0;6.8821,.2447,0;4.0289,1.1715,0;13.3053,-9.1256,0;12.5593,-9.7993,0;0,1.0058,0;11.6011,-9.4958,0;;.868,1.5138,0;3.2858,.5023,0;11.3964,-8.5118,0;.868,-.4978,0;1.736,1.0058,0;14.3918,-6.9754,0;13.2126,-4.5434,0;10.8945,-1.9692,0;6.139,-.4245,0;3.8209,2.1496,0;10.8669,-7.6635,0;9.7723,-9.1634,0;1.9907,-1.8402,0;-.2561,-1.8391,0;1.9242,2.7457,0;2.6938,1.3169,0;2.8483,-.788,0;11.4589,-6.7054,0;13.153,-6.3452,0;9.3638,-1.0167,0;7.6697,-1.377,0;11.682,-3.5909,0;5.6191,2.0208,0;9.9878,-3.9511,0;7.0457,1.5574,0;8.8287,-2.6641,0;8.2048,.2703,0;11.1469,-5.2382,0;5.084,.3735,0;13.5713,-9.5489,0;13.7683,-8.9367,0;12.327,-10.2421,0;12.9544,-10.1058,0;-.4922,.918,0;-.1729,1.475,0;11.1014,-9.5131,0;11.5333,-9.9912,0;-.1701,-.4702,0;-.4925,.0863,0;.5459,1.8962,0;1.1901,1.8962,0;3.6574,.1677,0;14.7269,-7.3464,0;14.0566,-6.6043,0;14.7628,-6.6402,0;13.5472,-4.9149,0;12.878,-4.1718,0;13.5841,-4.2088,0;11.229,-2.3408,0;10.5599,-1.5977,0;11.266,-1.6346,0;5.8045,-.053,0;6.4736,-.7961,0;5.7675,-.7591,0;3.3318,2.0456,0;4.31,2.2536,0;3.7169,2.6387,0;11.291,-7.3987,0;10.4427,-7.9283,0;10.6021,-7.2393,0;9.5861,-8.6994,0;9.9585,-9.6275,0;9.3082,-9.3496,0;1.6071,-2.161,0;2.3742,-1.5195,0;2.3114,-2.2238,0;.1272,-2.1602,0;-.5772,-2.2223,0;-.6393,-1.5179,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;
Duplicates	ChEBI7037_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7037_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7037_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7037_s0.sdf