CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177613 (93877)

Formula C₄₀H₅₄O₃

MW 582.86

InChIKey OGHZCSINIMWCSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 99

Rotat_Bonds 11

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 9.03

logP 9.2058

PSA 52.99

MR 184.913

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.26483

PM7_Total_Energy_ev -6524.92618

PM7_Electronic_Energy_ev -62686.36133

PM7_Dipole_Debye 3.02633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.939

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 695.95

PM7_COSMO_Volue_cubic_ang 814.01

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 7.939

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 2.6537543296089385

OPENEYE_Name (1~{R},3~{S},6~{S})-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{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-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

SMILES C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC12C(CC(CC1(O2)C)O)(C)C)C)C)C)C)C3=C(CC(CC3(C)C)O)C

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

InChI 1/C40H54O3/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(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3

InChI_3D 1S/C40H54O3/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(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1

AuxInfo 1/0/N:33,34,32,35,31,36,37,38,39,40,5,6,7,8,12,13,9,10,11,14,2,1,15,16,21,22,23,24,18,19,17,20,4,25,26,3,27,29,30,28,42,43,41/E:(6,7)(8,9)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;d3;;w5;;;w7;w8;s7;s5;s6;s8;;w15;s2w11;s9w12;s10w13;w14s15;s4;;;;s21s22;s23s24;s3s22;s16;s23s28;s24s28;s4;s17;s18;s19;s20;s27;s27;s29;s29;s30;s28s30;s25;s26;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:10.6449,11.8817,0;10.1424,11.0172,0;11.5244,13.3947,0;11.0282,14.2629,0;9.6246,4.9565,0;8.6246,4.9594,0;9.6348,8.4206,0;5.6195,3.2362,0;10.1322,7.5531,0;6.6195,3.2333,0;10.1373,9.2851,0;10.1271,5.8211,0;8.1221,4.0949,0;5.117,2.3716,0;3.6144,1.51,0;2.6144,1.513,0;9.6398,10.1526,0;9.6297,6.6885,0;7.1221,4.0978,0;4.117,2.3746,0;11.527,15.1297,0;13.0386,14.26,0;;.8675,-1.5027,0;12.5321,15.1282,0;0,-1.0052,0;12.5296,13.3932,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;10.0282,14.2644,0;8.6399,10.1556,0;8.6297,6.6915,0;6.6246,4.9653,0;3.6195,3.2421,0;12.2197,11.6709,0;14.1708,12.7858,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;2.6018,-.5004,0;14.1751,15.7308,0;-.5954,-2.6508,0;9.8733,4.5228,0;8.3759,5.3932,0;9.1348,8.4221,0;5.3708,3.6699,0;10.6322,7.5516,0;6.8682,2.7995,0;10.6373,9.2837,0;10.6271,5.8196,0;8.3708,3.6611,0;5.3657,1.9379,0;3.8632,1.0763,0;2.3657,1.9467,0;11.614,15.6221,0;11.057,15.3005,0;13.4205,13.9372,0;13.4214,14.5815,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;12.4451,15.6206,0;-.4925,-.9189,0;10.0289,14.7644,0;10.0274,13.7644,0;9.5282,14.2652,0;8.6413,10.6556,0;8.6384,9.6556,0;8.1399,10.157,0;8.6311,7.1915,0;8.6282,6.1915,0;8.1297,6.6929,0;6.1909,4.7166,0;7.0583,5.214,0;6.3759,5.3991,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;11.7276,11.7594,0;12.7118,11.5823,0;12.1312,11.1788,0;13.9972,12.3169,0;14.3443,13.2547,0;14.6397,12.6122,0;.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;14.2608,16.2234,0;-1.0876,-2.7386,0;

Duplicates ChEBI177613

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177613.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177613.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177613.sdf

Formula	C₄₀H₅₄O₃
MW	582.86
InChIKey	OGHZCSINIMWCSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	99
Rotat_Bonds	11
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	9.03
logP	9.2058
PSA	52.99
MR	184.913
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.26483
PM7_Total_Energy_ev	-6524.92618
PM7_Electronic_Energy_ev	-62686.36133
PM7_Dipole_Debye	3.02633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.939
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	695.95
PM7_COSMO_Volue_cubic_ang	814.01
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	7.939
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	2.6537543296089385
OPENEYE_Name	(1~{R},3~{S},6~{S})-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{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-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILES	C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC12C(CC(CC1(O2)C)O)(C)C)C)C)C)C)C3=C(CC(CC3(C)C)O)C
Canonical_SMILES	C/C(=C/C=C/C=C(/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)C)C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)C
InChI	1/C40H54O3/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(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3
InChI_3D	1S/C40H54O3/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(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
AuxInfo	1/0/N:33,34,32,35,31,36,37,38,39,40,5,6,7,8,12,13,9,10,11,14,2,1,15,16,21,22,23,24,18,19,17,20,4,25,26,3,27,29,30,28,42,43,41/E:(6,7)(8,9)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;d3;;w5;;;w7;w8;s7;s5;s6;s8;;w15;s2w11;s9w12;s10w13;w14s15;s4;;;;s21s22;s23s24;s3s22;s16;s23s28;s24s28;s4;s17;s18;s19;s20;s27;s27;s29;s29;s30;s28s30;s25;s26;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:10.6449,11.8817,0;10.1424,11.0172,0;11.5244,13.3947,0;11.0282,14.2629,0;9.6246,4.9565,0;8.6246,4.9594,0;9.6348,8.4206,0;5.6195,3.2362,0;10.1322,7.5531,0;6.6195,3.2333,0;10.1373,9.2851,0;10.1271,5.8211,0;8.1221,4.0949,0;5.117,2.3716,0;3.6144,1.51,0;2.6144,1.513,0;9.6398,10.1526,0;9.6297,6.6885,0;7.1221,4.0978,0;4.117,2.3746,0;11.527,15.1297,0;13.0386,14.26,0;;.8675,-1.5027,0;12.5321,15.1282,0;0,-1.0052,0;12.5296,13.3932,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;10.0282,14.2644,0;8.6399,10.1556,0;8.6297,6.6915,0;6.6246,4.9653,0;3.6195,3.2421,0;12.2197,11.6709,0;14.1708,12.7858,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;2.6018,-.5004,0;14.1751,15.7308,0;-.5954,-2.6508,0;9.8733,4.5228,0;8.3759,5.3932,0;9.1348,8.4221,0;5.3708,3.6699,0;10.6322,7.5516,0;6.8682,2.7995,0;10.6373,9.2837,0;10.6271,5.8196,0;8.3708,3.6611,0;5.3657,1.9379,0;3.8632,1.0763,0;2.3657,1.9467,0;11.614,15.6221,0;11.057,15.3005,0;13.4205,13.9372,0;13.4214,14.5815,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;12.4451,15.6206,0;-.4925,-.9189,0;10.0289,14.7644,0;10.0274,13.7644,0;9.5282,14.2652,0;8.6413,10.6556,0;8.6384,9.6556,0;8.1399,10.157,0;8.6311,7.1915,0;8.6282,6.1915,0;8.1297,6.6929,0;6.1909,4.7166,0;7.0583,5.214,0;6.3759,5.3991,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;11.7276,11.7594,0;12.7118,11.5823,0;12.1312,11.1788,0;13.9972,12.3169,0;14.3443,13.2547,0;14.6397,12.6122,0;.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;14.2608,16.2234,0;-1.0876,-2.7386,0;
Duplicates	ChEBI177613
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177613.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177613.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177613.sdf