CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192903 (106400)

Formula C₄₀H₅₆O₄

MW 600.88

InChIKey TWTPPPZIWNGQCQ-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 13

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 9.29

logP 9.0175

PSA 66.76

MR 186.691

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.99898

PM7_Total_Energy_ev -6848.68571

PM7_Electronic_Energy_ev -66347.87611

PM7_Dipole_Debye 5.37155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.909

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 692.07

PM7_COSMO_Volue_cubic_ang 825.53

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 7.909

PM7_Energy_Gap_ev 6.808

PM7_Global_Hardness_ev 3.404

PM7_Global_Softness_ev 0.2937720329024677

PM7_Chemical_Potential_ev -4.505

PM7_Electronigativity_ev 4.505

PM7_Back_Donation_Energy_ev -0.851

PM7_Electrophilicity_ev 2.981055376028202

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-1-[(1~{R},4~{S})-4-hydroxy-1,2,2-trimethyl-cyclopentyl]-19-[(1~{R},2~{R},4~{S})-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-4,8,13,17-tetramethyl-nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

SMILES C(=CC=C(C=CC=C(C=CC12C(CC(O1)CC2(C)O)(C)C)C)C)C=C(C=CC=C(C=CC(=O)C3(CC(CC3(C)C)O)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/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)C

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

InChI_3D 1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,33-34,41,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39+,40+/m0/s1

AuxInfo 1/0/N:31,32,33,34,38,39,36,37,35,40,1,2,3,4,9,10,5,6,11,12,7,8,13,14,23,22,20,21,15,16,17,18,25,24,19,29,28,27,30,26,43,41,44,42/E:(5,6)(7,8)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;s1;s2;s3;s4;;w13;s5w9;s6w10;s7w11;w12s13;s8;;;;;s20s21;s22s23;s14;s19s22;s20s26;s23s27;s21s26;s15;s16;s17;s18;s27;s28;s28;s29;s29;s30;d19;s24s26;s25;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;s43;s44;/rC:3.4515,9.7822,0;2.5855,9.2822,0;5.1836,12.7822,0;.8534,6.2822,0;4.3175,12.2822,0;1.7195,6.7822,0;7.7816,12.2822,0;8.6477,12.7822,0;3.4515,10.7822,0;2.5855,8.2822,0;6.0496,12.2822,0;.8534,5.2822,0;-.0126,3.7822,0;-.8786,3.2822,0;4.3175,11.2822,0;1.7195,7.7822,0;6.9156,12.7822,0;-.0126,4.7822,0;9.5137,12.2822,0;;-1.7572,0,0;10.4414,13.9679,0;11.9841,14.4682,0;-.8638,-.5038,0;11.029,14.779,0;-.8786,1.5322,0;11.0292,13.1572,0;0,1.018,0;11.9798,13.4679,0;-1.7572,1.018,0;5.1836,10.7822,0;.8534,8.2822,0;6.9156,13.7822,0;-.8786,5.2822,0;11.4368,12.244,0;.3457,1.9563,0;1.7228,.7107,0;12.3432,11.7561,0;13.7206,13.6469,0;-3.48,.7107,0;9.5137,11.2822,0;-.4473,.4988,0;11.7405,16.3778,0;-2.1029,1.9563,0;3.8845,9.5322,0;2.1525,9.5322,0;5.1836,13.2822,0;.4204,6.5322,0;3.8845,12.5322,0;2.1525,6.5322,0;7.7816,11.7822,0;8.6477,13.2822,0;3.0185,11.0322,0;3.0185,8.0322,0;6.0496,11.7822,0;1.2865,5.0322,0;.4204,3.5322,0;-1.3116,3.5322,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;10.0696,14.3022,0;10.0697,13.6334,0;12.4812,14.4144,0;12.0889,14.9571,0;-.8602,-1.0038,0;10.5958,15.0287,0;5.4336,11.2152,0;4.9336,10.3492,0;5.6166,10.5322,0;.6034,7.8492,0;.4204,8.5322,0;1.1034,8.7152,0;7.4156,13.7822,0;6.9156,14.2822,0;6.4156,13.7822,0;-1.1286,4.8492,0;-1.3116,5.5322,0;-.6286,5.7152,0;10.9802,12.0403,0;11.8934,12.4478,0;11.6406,11.7874,0;-.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;11.8541,11.6522,0;12.8323,11.8599,0;12.447,11.267,0;13.7717,13.1495,0;13.6695,14.1443,0;14.218,13.698,0;-3.3922,.2185,0;-3.5678,1.203,0;-3.9722,.6229,0;11.4466,16.7823,0;-2.5957,2.0412,0;

Duplicates ChEBI192903

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192903.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192903.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192903.sdf

Formula	C₄₀H₅₆O₄
MW	600.88
InChIKey	TWTPPPZIWNGQCQ-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	13
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	9.29
logP	9.0175
PSA	66.76
MR	186.691
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.99898
PM7_Total_Energy_ev	-6848.68571
PM7_Electronic_Energy_ev	-66347.87611
PM7_Dipole_Debye	5.37155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.909
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	692.07
PM7_COSMO_Volue_cubic_ang	825.53
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	7.909
PM7_Energy_Gap_ev	6.808
PM7_Global_Hardness_ev	3.404
PM7_Global_Softness_ev	0.2937720329024677
PM7_Chemical_Potential_ev	-4.505
PM7_Electronigativity_ev	4.505
PM7_Back_Donation_Energy_ev	-0.851
PM7_Electrophilicity_ev	2.981055376028202
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-1-[(1~{R},4~{S})-4-hydroxy-1,2,2-trimethyl-cyclopentyl]-19-[(1~{R},2~{R},4~{S})-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-4,8,13,17-tetramethyl-nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
SMILES	C(=CC=C(C=CC=C(C=CC12C(CC(O1)CC2(C)O)(C)C)C)C)C=C(C=CC=C(C=CC(=O)C3(CC(CC3(C)C)O)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/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)C
InChI	1/C40H56O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,33-34,41,43H,25-28H2,1-10H3
InChI_3D	1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,33-34,41,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39+,40+/m0/s1
AuxInfo	1/0/N:31,32,33,34,38,39,36,37,35,40,1,2,3,4,9,10,5,6,11,12,7,8,13,14,23,22,20,21,15,16,17,18,25,24,19,29,28,27,30,26,43,41,44,42/E:(5,6)(7,8)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;s1;s2;s3;s4;;w13;s5w9;s6w10;s7w11;w12s13;s8;;;;;s20s21;s22s23;s14;s19s22;s20s26;s23s27;s21s26;s15;s16;s17;s18;s27;s28;s28;s29;s29;s30;d19;s24s26;s25;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;s43;s44;/rC:3.4515,9.7822,0;2.5855,9.2822,0;5.1836,12.7822,0;.8534,6.2822,0;4.3175,12.2822,0;1.7195,6.7822,0;7.7816,12.2822,0;8.6477,12.7822,0;3.4515,10.7822,0;2.5855,8.2822,0;6.0496,12.2822,0;.8534,5.2822,0;-.0126,3.7822,0;-.8786,3.2822,0;4.3175,11.2822,0;1.7195,7.7822,0;6.9156,12.7822,0;-.0126,4.7822,0;9.5137,12.2822,0;;-1.7572,0,0;10.4414,13.9679,0;11.9841,14.4682,0;-.8638,-.5038,0;11.029,14.779,0;-.8786,1.5322,0;11.0292,13.1572,0;0,1.018,0;11.9798,13.4679,0;-1.7572,1.018,0;5.1836,10.7822,0;.8534,8.2822,0;6.9156,13.7822,0;-.8786,5.2822,0;11.4368,12.244,0;.3457,1.9563,0;1.7228,.7107,0;12.3432,11.7561,0;13.7206,13.6469,0;-3.48,.7107,0;9.5137,11.2822,0;-.4473,.4988,0;11.7405,16.3778,0;-2.1029,1.9563,0;3.8845,9.5322,0;2.1525,9.5322,0;5.1836,13.2822,0;.4204,6.5322,0;3.8845,12.5322,0;2.1525,6.5322,0;7.7816,11.7822,0;8.6477,13.2822,0;3.0185,11.0322,0;3.0185,8.0322,0;6.0496,11.7822,0;1.2865,5.0322,0;.4204,3.5322,0;-1.3116,3.5322,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;10.0696,14.3022,0;10.0697,13.6334,0;12.4812,14.4144,0;12.0889,14.9571,0;-.8602,-1.0038,0;10.5958,15.0287,0;5.4336,11.2152,0;4.9336,10.3492,0;5.6166,10.5322,0;.6034,7.8492,0;.4204,8.5322,0;1.1034,8.7152,0;7.4156,13.7822,0;6.9156,14.2822,0;6.4156,13.7822,0;-1.1286,4.8492,0;-1.3116,5.5322,0;-.6286,5.7152,0;10.9802,12.0403,0;11.8934,12.4478,0;11.6406,11.7874,0;-.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;11.8541,11.6522,0;12.8323,11.8599,0;12.447,11.267,0;13.7717,13.1495,0;13.6695,14.1443,0;14.218,13.698,0;-3.3922,.2185,0;-3.5678,1.203,0;-3.9722,.6229,0;11.4466,16.7823,0;-2.5957,2.0412,0;
Duplicates	ChEBI192903
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192903.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192903.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192903.sdf