CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189914_s0 (104030)

Formula C₂₇H₃₆O₃

MW 408.58

InChIKey QZOYIQGWDBXSHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 5.9576

PSA 49.83

MR 126.62

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.42095

PM7_Total_Energy_ev -4685.50233

PM7_Electronic_Energy_ev -44496.61002

PM7_Dipole_Debye 4.72994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.37

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 435.44

PM7_COSMO_Volue_cubic_ang 564.27

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 8.37

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 2.9021902203116605

OPENEYE_Name (2~{Z},4~{Z},6~{E},8~{E},10~{E},12~{Z},14~{E})-15-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-4,9,13-trimethyl-pentadeca-2,4,6,8,10,12,14-heptaenal

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

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

InChI 1/C27H36O3/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/h7-18,24,29H,19-20H2,1-6H3

InChI_3D 1S/C27H36O3/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/h7-18,24,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10-,17-16+,21-11+,22-12-,23-14-/t24-,26+,27-/m0/s1

AuxInfo 1/0/N:22,23,24,25,26,27,1,2,3,4,7,8,5,9,6,10,11,12,16,17,13,14,15,18,20,21,19,28,30,29/E:(4,5)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3;;w10;s4;s5w7;s6w8;w9s10;;;s16s17;s11;s16s19;s17s19;s13;s14;s15;s20;s20;s21;d12;s19s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;/rC:8.6195,3.2274,0;9.6195,3.2245,0;5.6144,1.5042,0;12.6246,4.9477,0;6.6144,1.5012,0;11.6246,4.9506,0;8.117,2.3628,0;10.122,4.089,0;5.117,2.3716,0;3.6144,1.51,0;2.6144,1.513,0;13.1271,5.8122,0;7.117,2.3658,0;11.122,4.0861,0;4.117,2.3746,0;;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;6.6195,3.2333,0;11.6195,3.2186,0;3.6195,3.2421,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;12.6297,6.6797,0;2.6018,-.5004,0;-.5954,-2.6508,0;8.3708,3.6611,0;9.8682,2.7907,0;5.3632,1.0719,0;12.8733,4.5139,0;6.8632,1.0675,0;11.3759,5.3844,0;8.3657,1.9291,0;9.8733,4.5228,0;5.3683,2.8039,0;3.8632,1.0763,0;2.3657,1.9467,0;13.6271,5.8108,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;6.1858,2.9845,0;7.0533,3.482,0;6.3708,3.667,0;12.0532,3.4673,0;11.1857,2.9699,0;11.8682,2.7848,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;.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;-1.0876,-2.7386,0;

Duplicates ChEBI189914_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189914_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189914_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189914_s0.sdf

Formula	C₂₇H₃₆O₃
MW	408.58
InChIKey	QZOYIQGWDBXSHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	5.9576
PSA	49.83
MR	126.62
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.42095
PM7_Total_Energy_ev	-4685.50233
PM7_Electronic_Energy_ev	-44496.61002
PM7_Dipole_Debye	4.72994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.37
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	435.44
PM7_COSMO_Volue_cubic_ang	564.27
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	8.37
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	2.9021902203116605
OPENEYE_Name	(2~{Z},4~{Z},6~{E},8~{E},10~{E},12~{Z},14~{E})-15-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-4,9,13-trimethyl-pentadeca-2,4,6,8,10,12,14-heptaenal
SMILES	C(=CC=C(C=CC=O)C)C=C(C=CC=C(C=CC12C(CC(CC1(O2)C)O)(C)C)C)C
Canonical_SMILES	O=C/C=CC(=CC=CC=C(C=CC=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)C)/C)C
InChI	1/C27H36O3/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/h7-18,24,29H,19-20H2,1-6H3
InChI_3D	1S/C27H36O3/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/h7-18,24,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10-,17-16+,21-11+,22-12-,23-14-/t24-,26+,27-/m0/s1
AuxInfo	1/0/N:22,23,24,25,26,27,1,2,3,4,7,8,5,9,6,10,11,12,16,17,13,14,15,18,20,21,19,28,30,29/E:(4,5)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3;;w10;s4;s5w7;s6w8;w9s10;;;s16s17;s11;s16s19;s17s19;s13;s14;s15;s20;s20;s21;d12;s19s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;/rC:8.6195,3.2274,0;9.6195,3.2245,0;5.6144,1.5042,0;12.6246,4.9477,0;6.6144,1.5012,0;11.6246,4.9506,0;8.117,2.3628,0;10.122,4.089,0;5.117,2.3716,0;3.6144,1.51,0;2.6144,1.513,0;13.1271,5.8122,0;7.117,2.3658,0;11.122,4.0861,0;4.117,2.3746,0;;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;6.6195,3.2333,0;11.6195,3.2186,0;3.6195,3.2421,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;12.6297,6.6797,0;2.6018,-.5004,0;-.5954,-2.6508,0;8.3708,3.6611,0;9.8682,2.7907,0;5.3632,1.0719,0;12.8733,4.5139,0;6.8632,1.0675,0;11.3759,5.3844,0;8.3657,1.9291,0;9.8733,4.5228,0;5.3683,2.8039,0;3.8632,1.0763,0;2.3657,1.9467,0;13.6271,5.8108,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;6.1858,2.9845,0;7.0533,3.482,0;6.3708,3.667,0;12.0532,3.4673,0;11.1857,2.9699,0;11.8682,2.7848,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;.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;-1.0876,-2.7386,0;
Duplicates	ChEBI189914_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189914_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189914_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189914_s0.sdf