CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6381 (2783)

Formula C₂₅H₃₈O₇

MW 450.57

InChIKey LYTPVRMVQVQYGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.2696

PSA 110.13

MR 122.023

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.66148

PM7_Total_Energy_ev -5651.96512

PM7_Electronic_Energy_ev -57197.66095

PM7_Dipole_Debye 2.19245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.815

PM7_LUMO_Energy_ev 0.102

PM7_COSMO_Area_square_ang 427.26

PM7_COSMO_Volue_cubic_ang 579.09

PM7_Electron_Affinity_ev -0.102

PM7_Ionization_Energy_ev 9.815

PM7_Energy_Gap_ev 9.917

PM7_Global_Hardness_ev 4.9585

PM7_Global_Softness_ev 0.20167389331451044

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -1.239625

PM7_Electrophilicity_ev 2.378299107593022

OPENEYE_Name [(3~{R},3~{a}~{S},4~{S},6~{R},8~{S},8~{a}~{S})-3,6-dihydroxy-3-isopropyl-6,8~{a}-dimethyl-8-[(~{Z})-2-methylbut-2-enoyl]oxy-7-oxo-1,2,3~{a},4,5,8-hexahydroazulen-4-yl] (~{Z})-2-methylbut-2-enoate

SMILES C1(=O)C(C2(CCC(C2C(CC1(C)O)OC(=O)C(=CC)C)(C(C)C)O)C)OC(=O)C(=CC)C

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

InChI 1/C25H38O7/c1-9-15(5)21(27)31-17-13-24(8,29)19(26)20(32-22(28)16(6)10-2)23(7)11-12-25(30,14(3)4)18(17)23/h9-10,14,17-18,20,29-30H,11-13H2,1-8H3

InChI_3D 1S/C25H38O7/c1-9-15(5)21(27)31-17-13-24(8,29)19(26)20(32-22(28)16(6)10-2)23(7)11-12-25(30,14(3)4)18(17)23/h9-10,14,17-18,20,29-30H,11-13H2,1-8H3/b15-9-,16-10-/t17-,18+,20+,23-,24+,25+/m0/s1

AuxInfo 1/0/N:18,17,23,24,20,19,22,21,3,2,8,9,10,25,5,4,13,12,1,11,7,6,15,14,16,26,28,27,29,30,32,31/E:(3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;w3;s4;s5;;s8;;s1;;s10s12;s1s10;s8s11s12;s9s12;s2;s3;s4;s5;s14;s15;;;s16s23s24;d1;d6;d7;s14;s16;s6s11;s7s13;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s29;s30;/rC:.434,-.9043,0;3.7649,-2.9842,0;.1055,3.8349,0;2.8353,-3.3527,0;-.4562,3.0076,0;2.0513,-2.7319,0;-.0206,2.1075,0;3.15,-.8066,0;3.7428,.0008,0;.4318,.9084,0;1.4131,-1.1217,0;2.2003,.5077,0;1.4123,1.1345,0;;2.1989,-.4923,0;3.1582,.8139,0;4.5489,-3.605,0;-.3301,4.7351,0;2.6896,-4.342,0;-1.4536,3.0804,0;-1.3673,-1.0922,0;1.2978,-.0587,0;2.0518,3.3315,0;3.3697,2.8183,0;2.4541,2.416,0;-.1877,-1.6876,0;1.1217,-3.1004,0;-.5824,1.2802,0;-1.3714,1.0871,0;4.678,1.6815,0;2.197,-1.7425,0;.9767,2.0346,0;3.8378,-2.4895,0;.6042,3.7985,0;3.5818,-1.0588,0;2.9443,-1.2623,0;4.116,.3335,0;4.1127,-.3356,0;-.0561,1.0176,0;.4302,1.4084,0;1.1983,-1.5732,0;2.6039,.2126,0;1.8027,1.4469,0;4.2384,-3.997,0;4.8593,-3.2131,0;4.9408,-3.9155,0;-.7802,4.5173,0;-.5479,5.1851,0;.12,4.9529,0;3.1843,-4.4149,0;2.1949,-4.2692,0;2.6168,-4.8367,0;-1.49,2.5818,0;-1.4172,3.5791,0;-1.9523,3.1169,0;-1.6794,-.7015,0;-1.758,-1.4043,0;-1.0553,-1.4829,0;1.5145,.3918,0;1.081,-.5093,0;.8472,.158,0;1.5941,3.1304,0;2.5096,3.5327,0;1.8507,3.7893,0;3.5708,2.3606,0;3.8274,3.0195,0;3.1685,3.2761,0;1.9964,2.2149,0;-1.8363,.903,0;5.1098,1.4293,0;

Duplicates ChEBI6381

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6381.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6381.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6381.sdf

Formula	C₂₅H₃₈O₇
MW	450.57
InChIKey	LYTPVRMVQVQYGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.2696
PSA	110.13
MR	122.023
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.66148
PM7_Total_Energy_ev	-5651.96512
PM7_Electronic_Energy_ev	-57197.66095
PM7_Dipole_Debye	2.19245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.815
PM7_LUMO_Energy_ev	0.102
PM7_COSMO_Area_square_ang	427.26
PM7_COSMO_Volue_cubic_ang	579.09
PM7_Electron_Affinity_ev	-0.102
PM7_Ionization_Energy_ev	9.815
PM7_Energy_Gap_ev	9.917
PM7_Global_Hardness_ev	4.9585
PM7_Global_Softness_ev	0.20167389331451044
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-1.239625
PM7_Electrophilicity_ev	2.378299107593022
OPENEYE_Name	[(3~{R},3~{a}~{S},4~{S},6~{R},8~{S},8~{a}~{S})-3,6-dihydroxy-3-isopropyl-6,8~{a}-dimethyl-8-[(~{Z})-2-methylbut-2-enoyl]oxy-7-oxo-1,2,3~{a},4,5,8-hexahydroazulen-4-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1(=O)C(C2(CCC(C2C(CC1(C)O)OC(=O)C(=CC)C)(C(C)C)O)C)OC(=O)C(=CC)C
Canonical_SMILES	C/C=C(C(=O)O[C@H]1C[C@@](C)(O)C(=O)[C@H]([C@@]2([C@@H]1[C@@](O)(CC2)C(C)C)C)OC(=O)/C(=CC)/C)/C
InChI	1/C25H38O7/c1-9-15(5)21(27)31-17-13-24(8,29)19(26)20(32-22(28)16(6)10-2)23(7)11-12-25(30,14(3)4)18(17)23/h9-10,14,17-18,20,29-30H,11-13H2,1-8H3
InChI_3D	1S/C25H38O7/c1-9-15(5)21(27)31-17-13-24(8,29)19(26)20(32-22(28)16(6)10-2)23(7)11-12-25(30,14(3)4)18(17)23/h9-10,14,17-18,20,29-30H,11-13H2,1-8H3/b15-9-,16-10-/t17-,18+,20+,23-,24+,25+/m0/s1
AuxInfo	1/0/N:18,17,23,24,20,19,22,21,3,2,8,9,10,25,5,4,13,12,1,11,7,6,15,14,16,26,28,27,29,30,32,31/E:(3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;w3;s4;s5;;s8;;s1;;s10s12;s1s10;s8s11s12;s9s12;s2;s3;s4;s5;s14;s15;;;s16s23s24;d1;d6;d7;s14;s16;s6s11;s7s13;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s29;s30;/rC:.434,-.9043,0;3.7649,-2.9842,0;.1055,3.8349,0;2.8353,-3.3527,0;-.4562,3.0076,0;2.0513,-2.7319,0;-.0206,2.1075,0;3.15,-.8066,0;3.7428,.0008,0;.4318,.9084,0;1.4131,-1.1217,0;2.2003,.5077,0;1.4123,1.1345,0;;2.1989,-.4923,0;3.1582,.8139,0;4.5489,-3.605,0;-.3301,4.7351,0;2.6896,-4.342,0;-1.4536,3.0804,0;-1.3673,-1.0922,0;1.2978,-.0587,0;2.0518,3.3315,0;3.3697,2.8183,0;2.4541,2.416,0;-.1877,-1.6876,0;1.1217,-3.1004,0;-.5824,1.2802,0;-1.3714,1.0871,0;4.678,1.6815,0;2.197,-1.7425,0;.9767,2.0346,0;3.8378,-2.4895,0;.6042,3.7985,0;3.5818,-1.0588,0;2.9443,-1.2623,0;4.116,.3335,0;4.1127,-.3356,0;-.0561,1.0176,0;.4302,1.4084,0;1.1983,-1.5732,0;2.6039,.2126,0;1.8027,1.4469,0;4.2384,-3.997,0;4.8593,-3.2131,0;4.9408,-3.9155,0;-.7802,4.5173,0;-.5479,5.1851,0;.12,4.9529,0;3.1843,-4.4149,0;2.1949,-4.2692,0;2.6168,-4.8367,0;-1.49,2.5818,0;-1.4172,3.5791,0;-1.9523,3.1169,0;-1.6794,-.7015,0;-1.758,-1.4043,0;-1.0553,-1.4829,0;1.5145,.3918,0;1.081,-.5093,0;.8472,.158,0;1.5941,3.1304,0;2.5096,3.5327,0;1.8507,3.7893,0;3.5708,2.3606,0;3.8274,3.0195,0;3.1685,3.2761,0;1.9964,2.2149,0;-1.8363,.903,0;5.1098,1.4293,0;
Duplicates	ChEBI6381
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6381.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6381.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6381.sdf