CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192923_s0 (106416)

Formula C₄₀H₅₆O₄

MW 600.88

InChIKey PLVBBQBJTBWTDY-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.7

logP 9.0175

PSA 66.76

MR 186.653

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.98493

PM7_Total_Energy_ev -6849.06657

PM7_Electronic_Energy_ev -83031.81716

PM7_Dipole_Debye 5.92056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.068

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 589.41

PM7_COSMO_Volue_cubic_ang 830.07

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 8.068

PM7_Energy_Gap_ev 7.129

PM7_Global_Hardness_ev 3.5645

PM7_Global_Softness_ev 0.28054425585636134

PM7_Chemical_Potential_ev -4.5035

PM7_Electronigativity_ev 4.5035

PM7_Back_Donation_Energy_ev -0.891125

PM7_Electrophilicity_ev 2.8449308809089633

OPENEYE_Name (2~{E},4~{Z},6~{Z},8~{E},10~{Z},12~{E},14~{E},16~{Z})-17-[(2~{S},6~{R},7~{a}~{R})-6-hydroxy-4,4,7~{a}-trimethyl-2,5,6,7-tetrahydrobenzofuran-2-yl]-1-[(1~{R},4~{S})-4-hydroxy-1,2,2-trimethyl-cyclopentyl]-4,8,12-trimethyl-octadeca-2,4,6,8,10,12,14,16-octaen-1-one

SMILES C1=C2C(CC(CC2(OC1C(=CC=CC=C(C=CC=C(C=CC=C(C=CC(=O)C3(CC(CC3(C)C)O)C)C)C)C)C)C)O)(C)C

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

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

InChI_3D 1S/C40H56O4/c1-28(15-11-12-20-31(4)34-23-35-37(5,6)24-32(41)27-40(35,10)44-34)16-13-17-29(2)18-14-19-30(3)21-22-36(43)39(9)26-33(42)25-38(39,7)8/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,16-13-,18-14-,22-21+,28-15+,29-17+,30-19-,31-20-/t32-,33+,34+,39+,40-/m1/s1

AuxInfo 1/0/N:31,32,33,34,35,36,39,40,38,37,3,4,5,6,11,7,12,8,13,14,9,10,1,20,23,22,21,15,16,17,18,25,26,24,2,19,27,30,29,28,43,44,41,42/E:(5,6)(7,8)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;w5;w6;;w9;s3;s5;s6;s4;s7w11;s8w12;s9w13;w14;s10;;;;;s1s18;s20s21;s22s23;s2s20;s2s21;s19s22;s23s29;s15;s16;s17;s18;s27;s27;s28;s29;s30;s30;d19;s24s28;s25;s26;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;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;s43;s44;/rC:2.6938,-.3125,0;1.736,-.0012,0;6.6741,1.2228,0;5.7231,1.5317,0;8.9923,-1.3513,0;11.3104,-3.9255,0;8.0412,-1.0424,0;10.3594,-3.6165,0;10.9833,-6.5509,0;11.9344,-6.8599,0;6.8821,.2447,0;9.2003,-2.3295,0;11.5184,-4.9036,0;4.98,.8626,0;7.8332,-.0643,0;10.1514,-2.6384,0;10.7753,-5.5728,0;4.0289,1.1715,0;12.1424,-7.838,0;;.868,1.5138,0;13.3025,-7.1676,0;14.7066,-7.9792,0;3.2858,.5023,0;0,1.0058,0;14.2985,-7.0614,0;.868,-.4978,0;1.736,1.0058,0;13.0935,-8.1469,0;13.9605,-8.6453,0;8.5763,.6049,0;10.8945,-1.9692,0;9.8243,-5.2639,0;3.8209,2.1496,0;1.9907,-1.8402,0;-.2561,-1.8391,0;1.9242,2.7457,0;12.6876,-9.0609,0;12.9316,-10.0609,0;15.2584,-9.8192,0;11.3993,-8.5072,0;2.6938,1.3169,0;-1.7228,.6985,0;15.9627,-6.5203,0;2.8483,-.788,0;7.0457,1.5574,0;5.6191,2.0208,0;9.3638,-1.0167,0;11.682,-3.5909,0;7.6697,-1.377,0;9.9878,-3.9511,0;10.6118,-6.8855,0;12.306,-6.5253,0;6.5106,-.0899,0;8.8287,-2.6641,0;11.994,-5.0581,0;5.084,.3735,0;-.1701,-.4702,0;-.4925,.0863,0;.5459,1.8962,0;1.1901,1.8962,0;13.3021,-6.6676,0;12.8052,-7.1153,0;14.9993,-8.3846,0;15.1401,-7.7299,0;3.6574,.1677,0;-.1729,1.475,0;14.1941,-6.5724,0;8.9109,.2334,0;8.2417,.9765,0;8.9479,.9395,0;11.229,-2.3408,0;10.5599,-1.5977,0;11.266,-1.6346,0;9.6698,-5.7394,0;9.9787,-4.7883,0;9.3487,-5.1094,0;3.3318,2.0456,0;4.31,2.2536,0;3.7169,2.6387,0;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;12.2307,-8.858,0;13.1446,-9.2638,0;12.4847,-9.5178,0;12.5271,-9.767,0;13.336,-10.3549,0;12.6376,-10.4654,0;14.923,-10.19,0;15.5938,-9.4484,0;15.6292,-10.1546,0;-2.045,1.0809,0;16.0666,-6.0312,0;

Duplicates ChEBI192923_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192923_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192923_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192923_s0.sdf

Formula	C₄₀H₅₆O₄
MW	600.88
InChIKey	PLVBBQBJTBWTDY-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.7
logP	9.0175
PSA	66.76
MR	186.653
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.98493
PM7_Total_Energy_ev	-6849.06657
PM7_Electronic_Energy_ev	-83031.81716
PM7_Dipole_Debye	5.92056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.068
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	589.41
PM7_COSMO_Volue_cubic_ang	830.07
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	8.068
PM7_Energy_Gap_ev	7.129
PM7_Global_Hardness_ev	3.5645
PM7_Global_Softness_ev	0.28054425585636134
PM7_Chemical_Potential_ev	-4.5035
PM7_Electronigativity_ev	4.5035
PM7_Back_Donation_Energy_ev	-0.891125
PM7_Electrophilicity_ev	2.8449308809089633
OPENEYE_Name	(2~{E},4~{Z},6~{Z},8~{E},10~{Z},12~{E},14~{E},16~{Z})-17-[(2~{S},6~{R},7~{a}~{R})-6-hydroxy-4,4,7~{a}-trimethyl-2,5,6,7-tetrahydrobenzofuran-2-yl]-1-[(1~{R},4~{S})-4-hydroxy-1,2,2-trimethyl-cyclopentyl]-4,8,12-trimethyl-octadeca-2,4,6,8,10,12,14,16-octaen-1-one
SMILES	C1=C2C(CC(CC2(OC1C(=CC=CC=C(C=CC=C(C=CC=C(C=CC(=O)C3(CC(CC3(C)C)O)C)C)C)C)C)C)O)(C)C
Canonical_SMILES	C/C(=CC=CC=C(/[C@@H]1C=C2[C@@](O1)(C)C[C@@H](CC2(C)C)O)C)/C=CC=C(C=C/C=C(C=CC(=O)[C@]1(C)C[C@H](CC1(C)C)O)/C)/C
InChI	1/C40H56O4/c1-28(15-11-12-20-31(4)34-23-35-37(5,6)24-32(41)27-40(35,10)44-34)16-13-17-29(2)18-14-19-30(3)21-22-36(43)39(9)26-33(42)25-38(39,7)8/h11-23,32-34,41-42H,24-27H2,1-10H3
InChI_3D	1S/C40H56O4/c1-28(15-11-12-20-31(4)34-23-35-37(5,6)24-32(41)27-40(35,10)44-34)16-13-17-29(2)18-14-19-30(3)21-22-36(43)39(9)26-33(42)25-38(39,7)8/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,16-13-,18-14-,22-21+,28-15+,29-17+,30-19-,31-20-/t32-,33+,34+,39+,40-/m1/s1
AuxInfo	1/0/N:31,32,33,34,35,36,39,40,38,37,3,4,5,6,11,7,12,8,13,14,9,10,1,20,23,22,21,15,16,17,18,25,26,24,2,19,27,30,29,28,43,44,41,42/E:(5,6)(7,8)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;w5;w6;;w9;s3;s5;s6;s4;s7w11;s8w12;s9w13;w14;s10;;;;;s1s18;s20s21;s22s23;s2s20;s2s21;s19s22;s23s29;s15;s16;s17;s18;s27;s27;s28;s29;s30;s30;d19;s24s28;s25;s26;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;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;s43;s44;/rC:2.6938,-.3125,0;1.736,-.0012,0;6.6741,1.2228,0;5.7231,1.5317,0;8.9923,-1.3513,0;11.3104,-3.9255,0;8.0412,-1.0424,0;10.3594,-3.6165,0;10.9833,-6.5509,0;11.9344,-6.8599,0;6.8821,.2447,0;9.2003,-2.3295,0;11.5184,-4.9036,0;4.98,.8626,0;7.8332,-.0643,0;10.1514,-2.6384,0;10.7753,-5.5728,0;4.0289,1.1715,0;12.1424,-7.838,0;;.868,1.5138,0;13.3025,-7.1676,0;14.7066,-7.9792,0;3.2858,.5023,0;0,1.0058,0;14.2985,-7.0614,0;.868,-.4978,0;1.736,1.0058,0;13.0935,-8.1469,0;13.9605,-8.6453,0;8.5763,.6049,0;10.8945,-1.9692,0;9.8243,-5.2639,0;3.8209,2.1496,0;1.9907,-1.8402,0;-.2561,-1.8391,0;1.9242,2.7457,0;12.6876,-9.0609,0;12.9316,-10.0609,0;15.2584,-9.8192,0;11.3993,-8.5072,0;2.6938,1.3169,0;-1.7228,.6985,0;15.9627,-6.5203,0;2.8483,-.788,0;7.0457,1.5574,0;5.6191,2.0208,0;9.3638,-1.0167,0;11.682,-3.5909,0;7.6697,-1.377,0;9.9878,-3.9511,0;10.6118,-6.8855,0;12.306,-6.5253,0;6.5106,-.0899,0;8.8287,-2.6641,0;11.994,-5.0581,0;5.084,.3735,0;-.1701,-.4702,0;-.4925,.0863,0;.5459,1.8962,0;1.1901,1.8962,0;13.3021,-6.6676,0;12.8052,-7.1153,0;14.9993,-8.3846,0;15.1401,-7.7299,0;3.6574,.1677,0;-.1729,1.475,0;14.1941,-6.5724,0;8.9109,.2334,0;8.2417,.9765,0;8.9479,.9395,0;11.229,-2.3408,0;10.5599,-1.5977,0;11.266,-1.6346,0;9.6698,-5.7394,0;9.9787,-4.7883,0;9.3487,-5.1094,0;3.3318,2.0456,0;4.31,2.2536,0;3.7169,2.6387,0;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;12.2307,-8.858,0;13.1446,-9.2638,0;12.4847,-9.5178,0;12.5271,-9.767,0;13.336,-10.3549,0;12.6376,-10.4654,0;14.923,-10.19,0;15.5938,-9.4484,0;15.6292,-10.1546,0;-2.045,1.0809,0;16.0666,-6.0312,0;
Duplicates	ChEBI192923_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192923_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192923_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192923_s0.sdf