CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190363_s0 (104425)

Formula C₂₇H₄₀O₃

MW 412.61

InChIKey FTNZYJHYERPLRL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

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 1

XLogP3 0

XLogP 5.34

logP 5.975

PSA 52.99

MR 128.056

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.08418

PM7_Total_Energy_ev -4740.46865

PM7_Electronic_Energy_ev -41427.77774

PM7_Dipole_Debye 0.46747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.958

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 492.19

PM7_COSMO_Volue_cubic_ang 569.97

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 7.958

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -4.236

PM7_Electronigativity_ev 4.236

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 2.4104911337990327

OPENEYE_Name (1~{R},3~{S},6~{S})-6-[(1~{Z},3~{E},5~{E},7~{E},9~{E},11~{E})-15-hydroxy-3,7,12-trimethyl-pentadeca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

SMILES C(=CC=C(C)CCCO)C=C(C=CC=C(C=CC12C(CC(CC1(O2)C)O)(C)C)C)C

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

InChI 1/C27H40O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-9,11-14,16-17,24,28-29H,10,15,18-20H2,1-6H3

InChI_3D 1S/C27H40O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-9,11-14,16-17,24,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,17-16-,21-11+,22-12+,23-14+/t24-,26+,27-/m0/s1

AuxInfo 1/0/N:19,21,20,22,23,24,1,2,3,26,5,7,4,6,25,8,9,27,13,14,10,12,11,15,17,18,16,30,29,28/E:(4,5)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s3;s2;;w8;s4w5;w6s8;w7;;;s13s14;s9;s13s16;s14s16;s10;s11;s12;s17;s17;s18;s12;s25;s26;s16s18;s15;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;/rC:8.6144,1.4953,0;9.6144,1.4924,0;5.6195,3.2362,0;6.6195,3.2333,0;8.117,2.3628,0;5.117,2.3716,0;10.1119,.6249,0;3.6144,1.51,0;2.6144,1.513,0;7.117,2.3658,0;4.117,2.3746,0;11.1119,.622,0;;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;6.6144,1.5012,0;3.6195,3.2421,0;11.6093,-.2455,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;11.6144,1.4865,0;12.1169,2.3511,0;12.6195,3.2156,0;2.6018,-.5004,0;-.5954,-2.6508,0;13.122,4.0802,0;8.3632,1.0631,0;9.8657,1.9247,0;5.3708,3.6699,0;6.8708,3.6655,0;8.3682,2.7951,0;5.3657,1.9379,0;9.8606,.1926,0;3.8632,1.0763,0;2.3657,1.9467,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;6.1822,1.7525,0;7.0467,1.25,0;6.3632,1.0689,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;11.1756,-.4942,0;12.0431,.0032,0;11.858,-.6792,0;.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;12.0467,1.2353,0;11.1821,1.7378,0;12.5492,2.0998,0;11.6847,2.6024,0;13.0518,2.9644,0;12.1872,3.4669,0;-1.0876,-2.7386,0;13.622,4.0787,0;

Duplicates ChEBI190363_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190363_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190363_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190363_s0.sdf

Formula	C₂₇H₄₀O₃
MW	412.61
InChIKey	FTNZYJHYERPLRL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
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	1
XLogP3	0
XLogP	5.34
logP	5.975
PSA	52.99
MR	128.056
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.08418
PM7_Total_Energy_ev	-4740.46865
PM7_Electronic_Energy_ev	-41427.77774
PM7_Dipole_Debye	0.46747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.958
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	492.19
PM7_COSMO_Volue_cubic_ang	569.97
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	7.958
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-4.236
PM7_Electronigativity_ev	4.236
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	2.4104911337990327
OPENEYE_Name	(1~{R},3~{S},6~{S})-6-[(1~{Z},3~{E},5~{E},7~{E},9~{E},11~{E})-15-hydroxy-3,7,12-trimethyl-pentadeca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILES	C(=CC=C(C)CCCO)C=C(C=CC=C(C=CC12C(CC(CC1(O2)C)O)(C)C)C)C
Canonical_SMILES	OCCC/C(=C/C=C/C=C(/C=C/C=C(/C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)C)C)/C
InChI	1/C27H40O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-9,11-14,16-17,24,28-29H,10,15,18-20H2,1-6H3
InChI_3D	1S/C27H40O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-9,11-14,16-17,24,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,17-16-,21-11+,22-12+,23-14+/t24-,26+,27-/m0/s1
AuxInfo	1/0/N:19,21,20,22,23,24,1,2,3,26,5,7,4,6,25,8,9,27,13,14,10,12,11,15,17,18,16,30,29,28/E:(4,5)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s3;s2;;w8;s4w5;w6s8;w7;;;s13s14;s9;s13s16;s14s16;s10;s11;s12;s17;s17;s18;s12;s25;s26;s16s18;s15;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;/rC:8.6144,1.4953,0;9.6144,1.4924,0;5.6195,3.2362,0;6.6195,3.2333,0;8.117,2.3628,0;5.117,2.3716,0;10.1119,.6249,0;3.6144,1.51,0;2.6144,1.513,0;7.117,2.3658,0;4.117,2.3746,0;11.1119,.622,0;;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;6.6144,1.5012,0;3.6195,3.2421,0;11.6093,-.2455,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;11.6144,1.4865,0;12.1169,2.3511,0;12.6195,3.2156,0;2.6018,-.5004,0;-.5954,-2.6508,0;13.122,4.0802,0;8.3632,1.0631,0;9.8657,1.9247,0;5.3708,3.6699,0;6.8708,3.6655,0;8.3682,2.7951,0;5.3657,1.9379,0;9.8606,.1926,0;3.8632,1.0763,0;2.3657,1.9467,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;6.1822,1.7525,0;7.0467,1.25,0;6.3632,1.0689,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;11.1756,-.4942,0;12.0431,.0032,0;11.858,-.6792,0;.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;12.0467,1.2353,0;11.1821,1.7378,0;12.5492,2.0998,0;11.6847,2.6024,0;13.0518,2.9644,0;12.1872,3.4669,0;-1.0876,-2.7386,0;13.622,4.0787,0;
Duplicates	ChEBI190363_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190363_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190363_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190363_s0.sdf