CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189974_s0 (104083)

Formula C₃₀H₄₀O₃

MW 448.64

InChIKey TUSQPOXZYYVVMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 10

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 6.79

logP 6.9039

PSA 49.83

MR 140.567

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.65847

PM7_Total_Energy_ev -5107.77194

PM7_Electronic_Energy_ev -43771.96532

PM7_Dipole_Debye 6.45132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.037

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 543.13

PM7_COSMO_Volue_cubic_ang 614.48

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 8.037

PM7_Energy_Gap_ev 6.864

PM7_Global_Hardness_ev 3.432

PM7_Global_Softness_ev 0.2913752913752914

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -0.858

PM7_Electrophilicity_ev 3.0894558566433568

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{Z},16~{E})-17-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethyl-heptadeca-2,4,6,8,10,12,14,16-octaenal

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

Canonical_SMILES O=C/C(=C/C=C/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)/C

InChI 1/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3

InChI_3D 1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16-,26-17+/t27-,29+,30-/m0/s1

AuxInfo 1/0/N:24,25,26,27,28,29,30,1,2,3,4,7,8,5,6,9,10,11,12,18,19,13,14,15,16,17,20,22,23,21,31,33,32/E:(5,6)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3;s4;;w11;;s5w7;s6w8;w9s11;w10s13;;;s18s19;s12;s18s21;s19s21;s14;s15;s16;s17;s22;s22;s23;d13;s21s23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s19;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;/rC:7.1271,5.8299,0;6.6297,6.6974,0;5.6195,3.2362,0;6.6399,10.1614,0;6.6195,3.2333,0;7.1373,9.2939,0;6.6246,4.9653,0;7.1322,7.5619,0;5.117,2.3716,0;7.1424,11.026,0;3.6144,1.51,0;2.6144,1.513,0;7.1475,12.758,0;7.1221,4.0978,0;6.6348,8.4294,0;4.117,2.3746,0;6.6449,11.8935,0;;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;8.1221,4.0949,0;5.6348,8.4323,0;3.6195,3.2421,0;5.645,11.8964,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;6.65,13.6255,0;2.6018,-.5004,0;-.5954,-2.6508,0;7.6271,5.8284,0;6.1297,6.6988,0;5.3708,3.6699,0;6.1399,10.1629,0;6.8682,2.7995,0;7.6373,9.2925,0;6.1246,4.9668,0;7.6322,7.5604,0;5.3657,1.9379,0;7.6424,11.0245,0;3.8632,1.0763,0;2.3657,1.9467,0;7.6475,12.7566,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;8.1206,3.5949,0;8.1235,4.5949,0;8.6221,4.0934,0;5.6362,8.9323,0;5.6333,7.9323,0;5.1348,8.4338,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;5.6464,12.3964,0;5.6435,11.3964,0;5.145,11.8979,0;.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 ChEBI189974_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189974_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189974_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189974_s0.sdf

Formula	C₃₀H₄₀O₃
MW	448.64
InChIKey	TUSQPOXZYYVVMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	10
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	6.79
logP	6.9039
PSA	49.83
MR	140.567
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.65847
PM7_Total_Energy_ev	-5107.77194
PM7_Electronic_Energy_ev	-43771.96532
PM7_Dipole_Debye	6.45132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.037
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	543.13
PM7_COSMO_Volue_cubic_ang	614.48
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	8.037
PM7_Energy_Gap_ev	6.864
PM7_Global_Hardness_ev	3.432
PM7_Global_Softness_ev	0.2913752913752914
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-0.858
PM7_Electrophilicity_ev	3.0894558566433568
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{Z},16~{E})-17-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethyl-heptadeca-2,4,6,8,10,12,14,16-octaenal
SMILES	C(=CC=C(C=CC=C(C=O)C)C)C=C(C=CC=C(C=CC12C(CC(CC1(O2)C)O)(C)C)C)C
Canonical_SMILES	O=C/C(=C/C=C/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)/C
InChI	1/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3
InChI_3D	1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16-,26-17+/t27-,29+,30-/m0/s1
AuxInfo	1/0/N:24,25,26,27,28,29,30,1,2,3,4,7,8,5,6,9,10,11,12,18,19,13,14,15,16,17,20,22,23,21,31,33,32/E:(5,6)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3;s4;;w11;;s5w7;s6w8;w9s11;w10s13;;;s18s19;s12;s18s21;s19s21;s14;s15;s16;s17;s22;s22;s23;d13;s21s23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s19;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;/rC:7.1271,5.8299,0;6.6297,6.6974,0;5.6195,3.2362,0;6.6399,10.1614,0;6.6195,3.2333,0;7.1373,9.2939,0;6.6246,4.9653,0;7.1322,7.5619,0;5.117,2.3716,0;7.1424,11.026,0;3.6144,1.51,0;2.6144,1.513,0;7.1475,12.758,0;7.1221,4.0978,0;6.6348,8.4294,0;4.117,2.3746,0;6.6449,11.8935,0;;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;8.1221,4.0949,0;5.6348,8.4323,0;3.6195,3.2421,0;5.645,11.8964,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;6.65,13.6255,0;2.6018,-.5004,0;-.5954,-2.6508,0;7.6271,5.8284,0;6.1297,6.6988,0;5.3708,3.6699,0;6.1399,10.1629,0;6.8682,2.7995,0;7.6373,9.2925,0;6.1246,4.9668,0;7.6322,7.5604,0;5.3657,1.9379,0;7.6424,11.0245,0;3.8632,1.0763,0;2.3657,1.9467,0;7.6475,12.7566,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;8.1206,3.5949,0;8.1235,4.5949,0;8.6221,4.0934,0;5.6362,8.9323,0;5.6333,7.9323,0;5.1348,8.4338,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;5.6464,12.3964,0;5.6435,11.3964,0;5.145,11.8979,0;.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	ChEBI189974_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189974_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189974_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189974_s0.sdf