CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5087 (2137)

Formula C₄₀H₅₆O₃

MW 584.88

InChIKey JRHJXXLCNATYLS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 101

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 8.95

logP 9.6145

PSA 49.69

MR 186.239

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.43641

PM7_Total_Energy_ev -6553.60711

PM7_Electronic_Energy_ev -65170.26123

PM7_Dipole_Debye 4.90371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.001

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 682.91

PM7_COSMO_Volue_cubic_ang 814.31

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 8.001

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -4.2795

PM7_Electronigativity_ev 4.2795

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 2.460583131801693

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

SMILES C1=C2C(CC(CC2(OC1C(=CC=CC(=CC=CC=C(C=CC=C(C=CC3C(=CC(CC3(C)C)O)C)C)C)C)C)C)O)(C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C([C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)C

InChI 1/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3

InChI_3D 1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1

AuxInfo 1/0/N:32,33,34,35,31,39,40,36,37,38,5,6,7,8,11,12,9,13,10,14,15,16,2,1,21,22,23,17,18,19,20,4,25,27,26,24,3,30,28,29,42,43,41/E:(6,7)(8,9)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;w5;;;w7;w8;s5;s6;s7;s8;;w15;s9w11;s10w12;w13s15;w14;;;;s1s20;s2s21;s4s16;s22s23;s3s22;s3s23;s21s26;s4;s17;s18;s19;s20;s28;s28;s29;s30;s30;s24s29;s25;s27;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s25;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;s42;s43;/rC:2.6938,-.3125,0;17.1828,-3.9191,0;1.736,-.0012,0;16.3953,-3.3027,0;10.6198,2.4452,0;9.6687,2.7541,0;12.938,-.1289,0;6.2804,2.0336,0;11.9869,.18,0;7.2315,1.7247,0;10.8278,1.4671,0;8.9256,2.0849,0;13.1459,-1.1071,0;5.5373,1.3644,0;14.305,-2.3941,0;15.2561,-2.7031,0;11.7789,1.1581,0;7.9746,2.3939,0;14.097,-1.416,0;4.5862,1.6734,0;16.1173,-5.2885,0;;.868,1.5138,0;3.2858,.5023,0;17.0486,-4.9101,0;15.4641,-3.6812,0;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;15.3204,-4.676,0;16.6378,-1.5696,0;12.522,1.8273,0;7.7666,3.372,0;14.8401,-.7468,0;4.3782,2.6515,0;1.9907,-1.8402,0;-.2561,-1.8391,0;1.9242,2.7457,0;13.656,-4.1354,0;14.505,-6.2245,0;2.6938,1.3169,0;17.4176,-6.6207,0;-1.7228,.6985,0;2.8483,-.788,0;17.646,-3.7308,0;10.9914,2.7798,0;9.5647,3.2432,0;13.3095,.2057,0;6.1764,2.5227,0;11.6153,-.1546,0;7.3355,1.2356,0;10.4563,1.1325,0;9.0296,1.5959,0;12.7744,-1.4417,0;5.6413,.8754,0;13.9335,-2.7287,0;15.6276,-2.3685,0;15.7478,-5.6253,0;16.384,-5.7115,0;-.1701,-.4702,0;-.4925,.0863,0;.5459,1.8962,0;1.1901,1.8962,0;3.6574,.1677,0;17.5482,-4.8906,0;14.9644,-3.6977,0;-.1729,1.475,0;17.133,-1.6389,0;16.1427,-1.5003,0;16.7071,-1.0745,0;12.8566,1.4558,0;12.1874,2.1989,0;12.8935,2.1619,0;7.2775,3.268,0;8.2556,3.476,0;7.6626,3.8611,0;15.1747,-1.1184,0;14.5055,-.3753,0;15.2117,-.4122,0;3.8892,2.5475,0;4.8673,2.7555,0;4.2742,3.1406,0;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;13.8104,-3.6598,0;13.5015,-4.6109,0;13.1804,-3.9809,0;14.0626,-5.9915,0;14.9474,-6.4574,0;14.272,-6.6669,0;17.8936,-6.7738,0;-2.045,1.0809,0;

Duplicates ChEBI5087

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5087.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5087.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5087.sdf

Formula	C₄₀H₅₆O₃
MW	584.88
InChIKey	JRHJXXLCNATYLS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	101
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	8.95
logP	9.6145
PSA	49.69
MR	186.239
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.43641
PM7_Total_Energy_ev	-6553.60711
PM7_Electronic_Energy_ev	-65170.26123
PM7_Dipole_Debye	4.90371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.001
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	682.91
PM7_COSMO_Volue_cubic_ang	814.31
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	8.001
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-4.2795
PM7_Electronigativity_ev	4.2795
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	2.460583131801693
OPENEYE_Name	(2~{R},6~{S},7~{a}~{R})-2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-16-[(1~{R},4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-1,5,10,14-tetramethyl-hexadeca-1,3,5,7,9,11,13,15-octaenyl]-4,4,7~{a}-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol
SMILES	C1=C2C(CC(CC2(OC1C(=CC=CC(=CC=CC=C(C=CC=C(C=CC3C(=CC(CC3(C)C)O)C)C)C)C)C)C)O)(C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C([C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)C
InChI	1/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3
InChI_3D	1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1
AuxInfo	1/0/N:32,33,34,35,31,39,40,36,37,38,5,6,7,8,11,12,9,13,10,14,15,16,2,1,21,22,23,17,18,19,20,4,25,27,26,24,3,30,28,29,42,43,41/E:(6,7)(8,9)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;w5;;;w7;w8;s5;s6;s7;s8;;w15;s9w11;s10w12;w13s15;w14;;;;s1s20;s2s21;s4s16;s22s23;s3s22;s3s23;s21s26;s4;s17;s18;s19;s20;s28;s28;s29;s30;s30;s24s29;s25;s27;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s25;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;s42;s43;/rC:2.6938,-.3125,0;17.1828,-3.9191,0;1.736,-.0012,0;16.3953,-3.3027,0;10.6198,2.4452,0;9.6687,2.7541,0;12.938,-.1289,0;6.2804,2.0336,0;11.9869,.18,0;7.2315,1.7247,0;10.8278,1.4671,0;8.9256,2.0849,0;13.1459,-1.1071,0;5.5373,1.3644,0;14.305,-2.3941,0;15.2561,-2.7031,0;11.7789,1.1581,0;7.9746,2.3939,0;14.097,-1.416,0;4.5862,1.6734,0;16.1173,-5.2885,0;;.868,1.5138,0;3.2858,.5023,0;17.0486,-4.9101,0;15.4641,-3.6812,0;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;15.3204,-4.676,0;16.6378,-1.5696,0;12.522,1.8273,0;7.7666,3.372,0;14.8401,-.7468,0;4.3782,2.6515,0;1.9907,-1.8402,0;-.2561,-1.8391,0;1.9242,2.7457,0;13.656,-4.1354,0;14.505,-6.2245,0;2.6938,1.3169,0;17.4176,-6.6207,0;-1.7228,.6985,0;2.8483,-.788,0;17.646,-3.7308,0;10.9914,2.7798,0;9.5647,3.2432,0;13.3095,.2057,0;6.1764,2.5227,0;11.6153,-.1546,0;7.3355,1.2356,0;10.4563,1.1325,0;9.0296,1.5959,0;12.7744,-1.4417,0;5.6413,.8754,0;13.9335,-2.7287,0;15.6276,-2.3685,0;15.7478,-5.6253,0;16.384,-5.7115,0;-.1701,-.4702,0;-.4925,.0863,0;.5459,1.8962,0;1.1901,1.8962,0;3.6574,.1677,0;17.5482,-4.8906,0;14.9644,-3.6977,0;-.1729,1.475,0;17.133,-1.6389,0;16.1427,-1.5003,0;16.7071,-1.0745,0;12.8566,1.4558,0;12.1874,2.1989,0;12.8935,2.1619,0;7.2775,3.268,0;8.2556,3.476,0;7.6626,3.8611,0;15.1747,-1.1184,0;14.5055,-.3753,0;15.2117,-.4122,0;3.8892,2.5475,0;4.8673,2.7555,0;4.2742,3.1406,0;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;13.8104,-3.6598,0;13.5015,-4.6109,0;13.1804,-3.9809,0;14.0626,-5.9915,0;14.9474,-6.4574,0;14.272,-6.6669,0;17.8936,-6.7738,0;-2.045,1.0809,0;
Duplicates	ChEBI5087
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5087.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5087.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5087.sdf