CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25501 (7498)

Formula C₄₀H₅₆O₄

MW 600.88

InChIKey PGYAYSRVSAJXTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 102

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 10.61

logP 8.7184

PSA 73.22

MR 186.656

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.51387

PM7_Total_Energy_ev -6847.48814

PM7_Electronic_Energy_ev -68020.13162

PM7_Dipole_Debye 1.17561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.771

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 688.67

PM7_COSMO_Volue_cubic_ang 835.48

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 7.771

PM7_Energy_Gap_ev 6.914

PM7_Global_Hardness_ev 3.457

PM7_Global_Softness_ev 0.2892681515765114

PM7_Chemical_Potential_ev -4.314

PM7_Electronigativity_ev 4.314

PM7_Back_Donation_Energy_ev -0.86425

PM7_Electrophilicity_ev 2.6917263523286086

OPENEYE_Name (1~{R},3~{S})-6-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethyl-cyclohexane-1,3-diol

SMILES C(=C1C(CC(CC1(C)O)O)(C)C)=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23C(CC(CC2(O3)C)O)(C)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)C

InChI 1/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3

InChI_3D 1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,33+,34+,38-,39-,40+/m1/s1

AuxInfo 1/0/N:32,33,31,34,35,36,38,39,37,40,4,5,6,7,10,11,8,9,12,13,3,1,14,15,20,22,21,23,17,18,16,19,24,25,2,26,29,27,30,28,42,43,44,41/E:(5,6)(7,8)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;;w4;;;w6;w7;s4;s5;s6;s7;;w14;s3w12;s8w10;s9w11;w13s14;;;;;s20s21;s22s23;s2s20;s2s21;s15;s22s28;s23s28;s16;s17;s18;s19;s26;s26;s27;s29;s29;s30;s28s30;s24;s25;s27;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;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;s44;/rC:14.1322,7.5413,0;15.8822,7.5362,0;13.1322,7.5443,0;8.1271,5.8269,0;7.1271,5.8299,0;11.1322,7.5502,0;4.1221,4.1066,0;10.1322,7.5531,0;5.1221,4.1037,0;8.6297,6.6915,0;6.6246,4.9653,0;11.6348,8.4147,0;3.6195,3.2421,0;3.6144,1.51,0;2.6144,1.513,0;12.6348,8.4118,0;9.6297,6.6885,0;5.6246,4.9682,0;4.117,2.3746,0;17.3976,8.3993,0;17.3925,6.6643,0;;.8675,-1.5027,0;17.8926,7.5303,0;0,-1.0052,0;16.3924,8.4022,0;16.3873,6.6672,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;13.1373,9.2763,0;10.1271,5.8211,0;5.1272,5.8357,0;5.117,2.3716,0;16.7048,10.1241,0;15.4551,8.7507,0;14.7435,6.067,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;2.6018,-.5004,0;19.2309,6.4028,0;-.5954,-2.6508,0;16.6896,4.9435,0;12.8809,7.112,0;8.3759,5.3932,0;6.8784,6.2636,0;11.3809,7.1164,0;3.8733,4.5404,0;9.8835,7.9868,0;5.3708,3.6699,0;8.381,7.1252,0;6.8733,4.5316,0;11.386,8.8485,0;3.1195,3.2435,0;3.8632,1.0763,0;2.3657,1.9467,0;17.8683,8.568,0;17.3127,8.892,0;17.3047,6.172,0;17.8622,6.4928,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;18.2769,7.8502,0;-.4925,-.9189,0;12.705,9.5276,0;13.5696,9.0251,0;13.3886,9.7086,0;10.5609,6.0698,0;9.6934,5.5723,0;10.3759,5.3873,0;4.6934,5.587,0;5.5609,6.0845,0;4.8784,6.2695,0;5.1155,1.8717,0;5.1184,2.8716,0;5.617,2.3702,0;17.1967,10.0349,0;16.2128,10.2134,0;16.794,10.6161,0;15.6294,9.2193,0;15.2809,8.282,0;14.9865,8.9249,0;14.572,6.5367,0;14.915,5.5974,0;14.2738,5.8956,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;19.7011,6.5729,0;-1.0876,-2.7386,0;16.3062,4.6225,0;

Duplicates ChEBI25501;ChEBI32446;ChEBI35306

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25501.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25501.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25501.sdf

Formula	C₄₀H₅₆O₄
MW	600.88
InChIKey	PGYAYSRVSAJXTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	102
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	10.61
logP	8.7184
PSA	73.22
MR	186.656
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.51387
PM7_Total_Energy_ev	-6847.48814
PM7_Electronic_Energy_ev	-68020.13162
PM7_Dipole_Debye	1.17561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.771
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	688.67
PM7_COSMO_Volue_cubic_ang	835.48
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	7.771
PM7_Energy_Gap_ev	6.914
PM7_Global_Hardness_ev	3.457
PM7_Global_Softness_ev	0.2892681515765114
PM7_Chemical_Potential_ev	-4.314
PM7_Electronigativity_ev	4.314
PM7_Back_Donation_Energy_ev	-0.86425
PM7_Electrophilicity_ev	2.6917263523286086
OPENEYE_Name	(1~{R},3~{S})-6-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethyl-cyclohexane-1,3-diol
SMILES	C(=C1C(CC(CC1(C)O)O)(C)C)=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23C(CC(CC2(O3)C)O)(C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)C
InChI	1/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3
InChI_3D	1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,33+,34+,38-,39-,40+/m1/s1
AuxInfo	1/0/N:32,33,31,34,35,36,38,39,37,40,4,5,6,7,10,11,8,9,12,13,3,1,14,15,20,22,21,23,17,18,16,19,24,25,2,26,29,27,30,28,42,43,44,41/E:(5,6)(7,8)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;;w4;;;w6;w7;s4;s5;s6;s7;;w14;s3w12;s8w10;s9w11;w13s14;;;;;s20s21;s22s23;s2s20;s2s21;s15;s22s28;s23s28;s16;s17;s18;s19;s26;s26;s27;s29;s29;s30;s28s30;s24;s25;s27;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;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;s44;/rC:14.1322,7.5413,0;15.8822,7.5362,0;13.1322,7.5443,0;8.1271,5.8269,0;7.1271,5.8299,0;11.1322,7.5502,0;4.1221,4.1066,0;10.1322,7.5531,0;5.1221,4.1037,0;8.6297,6.6915,0;6.6246,4.9653,0;11.6348,8.4147,0;3.6195,3.2421,0;3.6144,1.51,0;2.6144,1.513,0;12.6348,8.4118,0;9.6297,6.6885,0;5.6246,4.9682,0;4.117,2.3746,0;17.3976,8.3993,0;17.3925,6.6643,0;;.8675,-1.5027,0;17.8926,7.5303,0;0,-1.0052,0;16.3924,8.4022,0;16.3873,6.6672,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;13.1373,9.2763,0;10.1271,5.8211,0;5.1272,5.8357,0;5.117,2.3716,0;16.7048,10.1241,0;15.4551,8.7507,0;14.7435,6.067,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;2.6018,-.5004,0;19.2309,6.4028,0;-.5954,-2.6508,0;16.6896,4.9435,0;12.8809,7.112,0;8.3759,5.3932,0;6.8784,6.2636,0;11.3809,7.1164,0;3.8733,4.5404,0;9.8835,7.9868,0;5.3708,3.6699,0;8.381,7.1252,0;6.8733,4.5316,0;11.386,8.8485,0;3.1195,3.2435,0;3.8632,1.0763,0;2.3657,1.9467,0;17.8683,8.568,0;17.3127,8.892,0;17.3047,6.172,0;17.8622,6.4928,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;18.2769,7.8502,0;-.4925,-.9189,0;12.705,9.5276,0;13.5696,9.0251,0;13.3886,9.7086,0;10.5609,6.0698,0;9.6934,5.5723,0;10.3759,5.3873,0;4.6934,5.587,0;5.5609,6.0845,0;4.8784,6.2695,0;5.1155,1.8717,0;5.1184,2.8716,0;5.617,2.3702,0;17.1967,10.0349,0;16.2128,10.2134,0;16.794,10.6161,0;15.6294,9.2193,0;15.2809,8.282,0;14.9865,8.9249,0;14.572,6.5367,0;14.915,5.5974,0;14.2738,5.8956,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;19.7011,6.5729,0;-1.0876,-2.7386,0;16.3062,4.6225,0;
Duplicates	ChEBI25501;ChEBI32446;ChEBI35306
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25501.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25501.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25501.sdf