CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6029 (2638)

Formula C₂₂H₃₀O₇

MW 406.47

InChIKey LCVDISRHEKGNOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.4649

PSA 99.13

MR 105.671

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.86522

PM7_Total_Energy_ev -5174.97672

PM7_Electronic_Energy_ev -48285.41655

PM7_Dipole_Debye 4.28667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev 0.014

PM7_COSMO_Area_square_ang 376.5

PM7_COSMO_Volue_cubic_ang 499

PM7_Electron_Affinity_ev -0.014

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 9.425

PM7_Global_Hardness_ev 4.7125

PM7_Global_Softness_ev 0.21220159151193635

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -1.178125

PM7_Electrophilicity_ev 2.3422707957559683

OPENEYE_Name [(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{S},9~{a}~{S},9~{b}~{S})-3-acetoxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6~{a},7,9~{a},9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-4-yl] (~{Z})-2-methylbut-2-enoate

SMILES C1=C(C2C(C1)C(CC(C3C2OC(=O)C3(C)OC(=O)C)OC(=O)C(=CC)C)(C)O)C

Canonical_SMILES C/C=C(C(=O)O[C@H]1C[C@](C)(O)[C@@H]2[C@H]([C@H]3[C@@H]1[C@](C)(OC(=O)C)C(=O)O3)C(=CC2)C)/C

InChI 1/C22H30O7/c1-7-11(2)19(24)27-15-10-21(5,26)14-9-8-12(3)16(14)18-17(15)22(6,20(25)28-18)29-13(4)23/h7-8,14-18,26H,9-10H2,1-6H3

InChI_3D 1S/C22H30O7/c1-7-11(2)19(24)27-15-10-21(5,26)14-9-8-12(3)16(14)18-17(15)22(6,20(25)28-18)29-13(4)23/h7-8,14-18,26H,9-10H2,1-6H3/b11-7-/t14-,15-,16+,17+,18-,21-,22-/m0/s1

AuxInfo 1/0/N:18,19,17,20,22,21,4,1,8,9,5,2,7,11,14,10,12,13,6,3,16,15,25,24,23,27,28,26,29/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s5;;s1;;s2;s8s10;;s10s12;s9s12;s3s12;s9s11;s2;s4;s5;s7;s15;s16;d3;d6;d7;s3s13;s16;s6s14;s7s15;s1;s4;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:2.0502,-2.7917,0;1.0708,-3.0611,0;-2.019,-2.8023,0;-1.5876,2.483,0;-2.3183,1.8002,0;-2.0923,.8261,0;-4.4305,-1.2874,0;2.0965,-1.7773,0;;.5121,-2.2129,0;1.1461,-1.4195,0;-1.1263,-1.4261,0;-.4879,-2.2137,0;-.9097,-.4394,0;-2.0725,-1.7898,0;.9159,-.4326,0;.4544,-4.6989,0;-.631,2.1916,0;-3.2749,2.0916,0;-5.4181,-1.4443,0;-2.3317,-.824,0;1.9159,-.4269,0;-2.7958,-3.4321,0;-2.8229,.1433,0;-4.0725,-.3537,0;-1.0396,-3.064,0;1.294,1.2761,0;-1.1357,.5347,0;-3.8008,-2.0643,0;2.4409,-3.1038,0;-1.7006,2.9701,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.313,.3899,0;.3096,.3926,0;.2952,-1.7624,0;1.2786,-1.9016,0;-.6398,-1.3109,0;-.2491,-2.653,0;-1.4097,-.4424,0;.9223,-4.8751,0;-.0136,-4.5228,0;.2783,-5.1669,0;-.7767,1.7133,0;-.4853,2.6699,0;-.1527,2.046,0;-3.4206,1.6133,0;-3.1292,2.5699,0;-3.7532,2.2373,0;-5.4965,-.9505,0;-5.3397,-1.9381,0;-5.9119,-1.5227,0;-2.8147,-.9536,0;-1.8488,-.6944,0;-2.4614,-.3411,0;1.913,.0731,0;2.4159,-.4241,0;1.9187,-.9269,0;.9253,1.6137,0;

Duplicates ChEBI6029

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6029.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6029.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6029.sdf

Formula	C₂₂H₃₀O₇
MW	406.47
InChIKey	LCVDISRHEKGNOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.4649
PSA	99.13
MR	105.671
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.86522
PM7_Total_Energy_ev	-5174.97672
PM7_Electronic_Energy_ev	-48285.41655
PM7_Dipole_Debye	4.28667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	0.014
PM7_COSMO_Area_square_ang	376.5
PM7_COSMO_Volue_cubic_ang	499
PM7_Electron_Affinity_ev	-0.014
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	9.425
PM7_Global_Hardness_ev	4.7125
PM7_Global_Softness_ev	0.21220159151193635
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-1.178125
PM7_Electrophilicity_ev	2.3422707957559683
OPENEYE_Name	[(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{S},9~{a}~{S},9~{b}~{S})-3-acetoxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6~{a},7,9~{a},9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-4-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1=C(C2C(C1)C(CC(C3C2OC(=O)C3(C)OC(=O)C)OC(=O)C(=CC)C)(C)O)C
Canonical_SMILES	C/C=C(C(=O)O[C@H]1C[C@](C)(O)[C@@H]2[C@H]([C@H]3[C@@H]1[C@](C)(OC(=O)C)C(=O)O3)C(=CC2)C)/C
InChI	1/C22H30O7/c1-7-11(2)19(24)27-15-10-21(5,26)14-9-8-12(3)16(14)18-17(15)22(6,20(25)28-18)29-13(4)23/h7-8,14-18,26H,9-10H2,1-6H3
InChI_3D	1S/C22H30O7/c1-7-11(2)19(24)27-15-10-21(5,26)14-9-8-12(3)16(14)18-17(15)22(6,20(25)28-18)29-13(4)23/h7-8,14-18,26H,9-10H2,1-6H3/b11-7-/t14-,15-,16+,17+,18-,21-,22-/m0/s1
AuxInfo	1/0/N:18,19,17,20,22,21,4,1,8,9,5,2,7,11,14,10,12,13,6,3,16,15,25,24,23,27,28,26,29/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s5;;s1;;s2;s8s10;;s10s12;s9s12;s3s12;s9s11;s2;s4;s5;s7;s15;s16;d3;d6;d7;s3s13;s16;s6s14;s7s15;s1;s4;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:2.0502,-2.7917,0;1.0708,-3.0611,0;-2.019,-2.8023,0;-1.5876,2.483,0;-2.3183,1.8002,0;-2.0923,.8261,0;-4.4305,-1.2874,0;2.0965,-1.7773,0;;.5121,-2.2129,0;1.1461,-1.4195,0;-1.1263,-1.4261,0;-.4879,-2.2137,0;-.9097,-.4394,0;-2.0725,-1.7898,0;.9159,-.4326,0;.4544,-4.6989,0;-.631,2.1916,0;-3.2749,2.0916,0;-5.4181,-1.4443,0;-2.3317,-.824,0;1.9159,-.4269,0;-2.7958,-3.4321,0;-2.8229,.1433,0;-4.0725,-.3537,0;-1.0396,-3.064,0;1.294,1.2761,0;-1.1357,.5347,0;-3.8008,-2.0643,0;2.4409,-3.1038,0;-1.7006,2.9701,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.313,.3899,0;.3096,.3926,0;.2952,-1.7624,0;1.2786,-1.9016,0;-.6398,-1.3109,0;-.2491,-2.653,0;-1.4097,-.4424,0;.9223,-4.8751,0;-.0136,-4.5228,0;.2783,-5.1669,0;-.7767,1.7133,0;-.4853,2.6699,0;-.1527,2.046,0;-3.4206,1.6133,0;-3.1292,2.5699,0;-3.7532,2.2373,0;-5.4965,-.9505,0;-5.3397,-1.9381,0;-5.9119,-1.5227,0;-2.8147,-.9536,0;-1.8488,-.6944,0;-2.4614,-.3411,0;1.913,.0731,0;2.4159,-.4241,0;1.9187,-.9269,0;.9253,1.6137,0;
Duplicates	ChEBI6029
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6029.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6029.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6029.sdf