CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192915 (106409)

Formula C₄₀H₅₆O₃

MW 584.88

InChIKey LMIFPRVTIOZTJN-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 12

Unbranched_Chain 4

Chiral_Centers 4

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 9.14

logP 9.7586

PSA 49.69

MR 186.277

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.95723

PM7_Total_Energy_ev -6553.42514

PM7_Electronic_Energy_ev -64632.13973

PM7_Dipole_Debye 3.56433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.858

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 688.02

PM7_COSMO_Volue_cubic_ang 814.03

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 7.858

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -4.2965

PM7_Electronigativity_ev 4.2965

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 2.5915923417099536

OPENEYE_Name (1~{R},2~{R},4~{S})-1-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

SMILES C1(=C(CC(CC1(C)C)O)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23C(CC(O2)CC3(C)O)(C)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=C[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)C

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

InChI_3D 1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1

AuxInfo 1/0/N:33,34,32,35,31,36,37,38,39,40,5,6,7,8,11,12,9,10,13,14,4,3,15,16,21,24,22,23,18,19,17,20,2,26,25,1,27,29,30,28,42,43,41/E:(6,7)(8,9)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;s5;s6;s7;s8;;w15;s4w13;s9w11;s10w12;w14s15;s2;;;;s22s23;s21s24;s1s24;s16;s22s28;s23s28;s2;s17;s18;s19;s20;s27;s27;s29;s29;s30;s25s28;s26;s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;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:-3.4767,16.0322,0;-2.6114,16.5335,0;-3.4767,15.0322,0;-2.6107,14.5322,0;-5.2087,9.0322,0;-4.3427,8.5322,0;-3.4767,12.0322,0;-2.6107,5.5322,0;-4.3427,11.5322,0;-3.4767,6.0322,0;-5.2087,10.0322,0;-4.3427,7.5322,0;-3.4767,13.0322,0;-2.6107,4.5322,0;-1.7446,3.0322,0;-.8786,2.5322,0;-2.6107,13.5322,0;-4.3427,10.5322,0;-3.4767,7.0322,0;-1.7446,4.0322,0;-2.607,17.5335,0;;-1.7572,0,0;-4.3509,17.5412,0;-.8638,-.5038,0;-3.4768,18.0374,0;-4.3465,16.5361,0;-.8786,1.5322,0;0,1.018,0;-1.7572,1.018,0;-1.7461,16.0322,0;-1.7446,13.0322,0;-3.4767,10.0322,0;-2.6107,7.5322,0;-.8786,4.5322,0;-4.688,15.5962,0;-6.0706,16.8357,0;.3457,1.9563,0;1.7228,.7107,0;-3.48,.7107,0;-.4473,.4988,0;-4.5944,19.384,0;-2.1029,1.9563,0;-3.9097,14.7822,0;-2.1776,14.7822,0;-5.6417,8.7822,0;-3.9097,8.7822,0;-3.0437,11.7822,0;-2.1776,5.7822,0;-4.7757,11.7822,0;-3.9097,5.7822,0;-5.6417,10.2822,0;-4.7757,7.2822,0;-3.9097,13.2822,0;-3.0437,4.2822,0;-2.1776,2.7822,0;-.4456,2.7822,0;-2.4349,18.0029,0;-2.1149,17.445,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-4.8433,17.4541,0;-4.5204,18.0116,0;-.8602,-1.0038,0;-3.1541,18.4193,0;-1.4954,16.4649,0;-1.9967,15.5996,0;-1.3134,15.7816,0;-1.4946,13.4652,0;-1.9946,12.5992,0;-1.3116,12.7822,0;-3.2267,10.4652,0;-3.7267,9.5992,0;-3.0437,9.7822,0;-2.3607,7.0992,0;-2.8607,7.9652,0;-2.1776,7.7822,0;-.6286,4.0992,0;-1.1286,4.9652,0;-.4456,4.7822,0;-4.2181,15.4254,0;-5.1579,15.767,0;-4.8588,15.1263,0;-6.1562,16.343,0;-5.985,17.3283,0;-6.5633,16.9213,0;-.1235,2.1292,0;.8149,1.7835,0;.5186,2.4255,0;1.8106,1.203,0;1.635,.2185,0;2.215,.6229,0;-3.3922,.2185,0;-3.5678,1.203,0;-3.9722,.6229,0;-4.4209,19.8529,0;-2.5957,2.0412,0;

Duplicates ChEBI192915

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192915.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192915.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192915.sdf

Formula	C₄₀H₅₆O₃
MW	584.88
InChIKey	LMIFPRVTIOZTJN-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	12
Unbranched_Chain	4
Chiral_Centers	4
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	9.14
logP	9.7586
PSA	49.69
MR	186.277
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.95723
PM7_Total_Energy_ev	-6553.42514
PM7_Electronic_Energy_ev	-64632.13973
PM7_Dipole_Debye	3.56433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.858
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	688.02
PM7_COSMO_Volue_cubic_ang	814.03
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	7.858
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-4.2965
PM7_Electronigativity_ev	4.2965
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	2.5915923417099536
OPENEYE_Name	(1~{R},2~{R},4~{S})-1-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
SMILES	C1(=C(CC(CC1(C)C)O)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23C(CC(O2)CC3(C)O)(C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=C[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)C
InChI	1/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-24,34-35,41-42H,25-28H2,1-10H3
InChI_3D	1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
AuxInfo	1/0/N:33,34,32,35,31,36,37,38,39,40,5,6,7,8,11,12,9,10,13,14,4,3,15,16,21,24,22,23,18,19,17,20,2,26,25,1,27,29,30,28,42,43,41/E:(6,7)(8,9)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;s5;s6;s7;s8;;w15;s4w13;s9w11;s10w12;w14s15;s2;;;;s22s23;s21s24;s1s24;s16;s22s28;s23s28;s2;s17;s18;s19;s20;s27;s27;s29;s29;s30;s25s28;s26;s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;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:-3.4767,16.0322,0;-2.6114,16.5335,0;-3.4767,15.0322,0;-2.6107,14.5322,0;-5.2087,9.0322,0;-4.3427,8.5322,0;-3.4767,12.0322,0;-2.6107,5.5322,0;-4.3427,11.5322,0;-3.4767,6.0322,0;-5.2087,10.0322,0;-4.3427,7.5322,0;-3.4767,13.0322,0;-2.6107,4.5322,0;-1.7446,3.0322,0;-.8786,2.5322,0;-2.6107,13.5322,0;-4.3427,10.5322,0;-3.4767,7.0322,0;-1.7446,4.0322,0;-2.607,17.5335,0;;-1.7572,0,0;-4.3509,17.5412,0;-.8638,-.5038,0;-3.4768,18.0374,0;-4.3465,16.5361,0;-.8786,1.5322,0;0,1.018,0;-1.7572,1.018,0;-1.7461,16.0322,0;-1.7446,13.0322,0;-3.4767,10.0322,0;-2.6107,7.5322,0;-.8786,4.5322,0;-4.688,15.5962,0;-6.0706,16.8357,0;.3457,1.9563,0;1.7228,.7107,0;-3.48,.7107,0;-.4473,.4988,0;-4.5944,19.384,0;-2.1029,1.9563,0;-3.9097,14.7822,0;-2.1776,14.7822,0;-5.6417,8.7822,0;-3.9097,8.7822,0;-3.0437,11.7822,0;-2.1776,5.7822,0;-4.7757,11.7822,0;-3.9097,5.7822,0;-5.6417,10.2822,0;-4.7757,7.2822,0;-3.9097,13.2822,0;-3.0437,4.2822,0;-2.1776,2.7822,0;-.4456,2.7822,0;-2.4349,18.0029,0;-2.1149,17.445,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-4.8433,17.4541,0;-4.5204,18.0116,0;-.8602,-1.0038,0;-3.1541,18.4193,0;-1.4954,16.4649,0;-1.9967,15.5996,0;-1.3134,15.7816,0;-1.4946,13.4652,0;-1.9946,12.5992,0;-1.3116,12.7822,0;-3.2267,10.4652,0;-3.7267,9.5992,0;-3.0437,9.7822,0;-2.3607,7.0992,0;-2.8607,7.9652,0;-2.1776,7.7822,0;-.6286,4.0992,0;-1.1286,4.9652,0;-.4456,4.7822,0;-4.2181,15.4254,0;-5.1579,15.767,0;-4.8588,15.1263,0;-6.1562,16.343,0;-5.985,17.3283,0;-6.5633,16.9213,0;-.1235,2.1292,0;.8149,1.7835,0;.5186,2.4255,0;1.8106,1.203,0;1.635,.2185,0;2.215,.6229,0;-3.3922,.2185,0;-3.5678,1.203,0;-3.9722,.6229,0;-4.4209,19.8529,0;-2.5957,2.0412,0;
Duplicates	ChEBI192915
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192915.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192915.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192915.sdf