CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191614 (105393)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey IVSKJBHOJBAMEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.5869

PSA 63.6

MR 95.5028

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.9128

PM7_Total_Energy_ev -4043.47629

PM7_Electronic_Energy_ev -35963.38938

PM7_Dipole_Debye 5.56098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.676

PM7_LUMO_Energy_ev 0.255

PM7_COSMO_Area_square_ang 343.44

PM7_COSMO_Volue_cubic_ang 440.16

PM7_Electron_Affinity_ev -0.255

PM7_Ionization_Energy_ev 9.676

PM7_Energy_Gap_ev 9.931

PM7_Global_Hardness_ev 4.9655

PM7_Global_Softness_ev 0.20138958815829222

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.241375

PM7_Electrophilicity_ev 2.2342976789849964

OPENEYE_Name [(1~{R},3~{a}~{R},4~{R},8~{a}~{S})-8~{a}-hydroxy-1-isopropyl-3~{a},6-dimethyl-3-oxo-2,4,7,8-tetrahydro-1~{H}-azulen-4-yl] (~{Z})-2-methylbut-2-enoate

SMILES C1=C(CCC2(C(CC(=O)C2(C1OC(=O)C(=CC)C)C)C(C)C)O)C

Canonical_SMILES C/C=C(C(=O)O[C@@H]1C=C(C)CC[C@]2([C@]1(C)C(=O)C[C@@H]2C(C)C)O)/C

InChI 1/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3

InChI_3D 1S/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3/b14-7-/t15-,17-,19-,20+/m1/s1

AuxInfo 1/0/N:15,18,19,14,16,17,4,7,9,1,8,20,2,5,11,3,10,6,12,13,21,22,23,24/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s5;s2;s3;s7;s1;s8;s3s10;s9s11s12;s2;s4;s5;s12;;;s11s18s19;d3;d6;s13;s6s10;s1;s4;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s23;/rC:.434,-.9043,0;;3.15,-.8066,0;.3378,-2.4795,0;1.1217,-3.1004,0;2.0513,-2.7319,0;.4318,.9084,0;3.7428,.0008,0;1.4123,1.1345,0;1.4131,-1.1217,0;3.1582,.8139,0;2.1989,-.4923,0;2.2003,.5077,0;-1,-.0019,0;-.5919,-2.848,0;.976,-4.0897,0;1.2978,-.0587,0;3.3697,2.8183,0;2.0518,3.3315,0;2.4541,2.416,0;3.4543,-1.7592,0;2.8353,-3.3527,0;3.0075,-.0826,0;2.197,-1.7425,0;.1231,-1.2959,0;.4106,-1.9849,0;-.0561,1.0176,0;.4302,1.4084,0;4.116,.3335,0;4.1127,-.3356,0;1.1945,1.5846,0;1.8027,1.4469,0;1.1983,-1.5732,0;3.5924,1.0618,0;-.9991,-.5019,0;-1.0009,.4981,0;-1.5,-.0028,0;-.7761,-2.3832,0;-.4076,-3.3128,0;-1.0567,-3.0323,0;.4814,-4.0168,0;1.4707,-4.1625,0;.9032,-4.5844,0;1.5145,.3918,0;1.081,-.5093,0;.8472,.158,0;3.1685,3.2761,0;3.8274,3.0195,0;3.5708,2.3606,0;1.5941,3.1304,0;2.5096,3.5327,0;1.8507,3.7893,0;1.9964,2.2149,0;2.9537,-.5797,0;

Duplicates ChEBI191614

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191614.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	IVSKJBHOJBAMEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.5869
PSA	63.6
MR	95.5028
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.9128
PM7_Total_Energy_ev	-4043.47629
PM7_Electronic_Energy_ev	-35963.38938
PM7_Dipole_Debye	5.56098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.676
PM7_LUMO_Energy_ev	0.255
PM7_COSMO_Area_square_ang	343.44
PM7_COSMO_Volue_cubic_ang	440.16
PM7_Electron_Affinity_ev	-0.255
PM7_Ionization_Energy_ev	9.676
PM7_Energy_Gap_ev	9.931
PM7_Global_Hardness_ev	4.9655
PM7_Global_Softness_ev	0.20138958815829222
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.241375
PM7_Electrophilicity_ev	2.2342976789849964
OPENEYE_Name	[(1~{R},3~{a}~{R},4~{R},8~{a}~{S})-8~{a}-hydroxy-1-isopropyl-3~{a},6-dimethyl-3-oxo-2,4,7,8-tetrahydro-1~{H}-azulen-4-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1=C(CCC2(C(CC(=O)C2(C1OC(=O)C(=CC)C)C)C(C)C)O)C
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1C=C(C)CC[C@]2([C@]1(C)C(=O)C[C@@H]2C(C)C)O)/C
InChI	1/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3
InChI_3D	1S/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3/b14-7-/t15-,17-,19-,20+/m1/s1
AuxInfo	1/0/N:15,18,19,14,16,17,4,7,9,1,8,20,2,5,11,3,10,6,12,13,21,22,23,24/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s5;s2;s3;s7;s1;s8;s3s10;s9s11s12;s2;s4;s5;s12;;;s11s18s19;d3;d6;s13;s6s10;s1;s4;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s23;/rC:.434,-.9043,0;;3.15,-.8066,0;.3378,-2.4795,0;1.1217,-3.1004,0;2.0513,-2.7319,0;.4318,.9084,0;3.7428,.0008,0;1.4123,1.1345,0;1.4131,-1.1217,0;3.1582,.8139,0;2.1989,-.4923,0;2.2003,.5077,0;-1,-.0019,0;-.5919,-2.848,0;.976,-4.0897,0;1.2978,-.0587,0;3.3697,2.8183,0;2.0518,3.3315,0;2.4541,2.416,0;3.4543,-1.7592,0;2.8353,-3.3527,0;3.0075,-.0826,0;2.197,-1.7425,0;.1231,-1.2959,0;.4106,-1.9849,0;-.0561,1.0176,0;.4302,1.4084,0;4.116,.3335,0;4.1127,-.3356,0;1.1945,1.5846,0;1.8027,1.4469,0;1.1983,-1.5732,0;3.5924,1.0618,0;-.9991,-.5019,0;-1.0009,.4981,0;-1.5,-.0028,0;-.7761,-2.3832,0;-.4076,-3.3128,0;-1.0567,-3.0323,0;.4814,-4.0168,0;1.4707,-4.1625,0;.9032,-4.5844,0;1.5145,.3918,0;1.081,-.5093,0;.8472,.158,0;3.1685,3.2761,0;3.8274,3.0195,0;3.5708,2.3606,0;1.5941,3.1304,0;2.5096,3.5327,0;1.8507,3.7893,0;1.9964,2.2149,0;2.9537,-.5797,0;
Duplicates	ChEBI191614
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191614.sdf