CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3445 (1264)

Formula C₂₂H₃₂O₇

MW 408.49

InChIKey ZOWKQQIGQBVKSV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.3881

PSA 117.2

MR 105.653

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.11955

PM7_Total_Energy_ev -5201.11847

PM7_Electronic_Energy_ev -49826.29356

PM7_Dipole_Debye 1.39486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev 0.489

PM7_COSMO_Area_square_ang 365.06

PM7_COSMO_Volue_cubic_ang 505.35

PM7_Electron_Affinity_ev -0.489

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 9.807

PM7_Global_Hardness_ev 4.9035

PM7_Global_Softness_ev 0.20393596410727033

PM7_Chemical_Potential_ev -4.4145

PM7_Electronigativity_ev 4.4145

PM7_Back_Donation_Energy_ev -1.225875

PM7_Electrophilicity_ev 1.9871326858366474

OPENEYE_Name [(2~{R},3~{S},4~{S},4~{a}~{S},7~{R},8~{R},8~{a}~{R})-4-formyl-4-[(2~{R})-2-(3-furyl)-2-hydroxy-ethyl]-7,8-dihydroxy-3,8,8~{a}-trimethyl-decalin-2-yl] acetate

SMILES c1cocc1C(CC2(C3CCC(C(C3(CC(C2C)OC(=O)C)C)(C)O)O)C=O)O

Canonical_SMILES O=C[C@]1(C[C@H](c2cocc2)O)[C@H](C)[C@H](OC(=O)C)C[C@@]2([C@@H]1CC[C@H]([C@]2(C)O)O)C

InChI 1/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3

InChI_3D 1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1

AuxInfo 1/0/N:18,17,19,20,7,8,1,2,21,9,3,5,11,6,4,22,13,10,12,15,16,14,23,24,28,26,27,25,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s7;;s7;;s8;s9s11;s5s10s11;s9s10;s12s15;s6;s11;s15;s16;s14;s4s21;d5;d6;s2s3;s12;s16;s22;s6s13;s1;s2;s3;s5;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s26;s27;s28;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.6275,-3.8002,0;5.8296,-6.2252,0;3.6257,-1.3531,0;4.3198,-.6324,0;5.1535,-3.5236,0;3.8969,-2.3173,0;3.476,-4.0033,0;5.2952,-.8773,0;4.4518,-4.2468,0;3.202,-3.0365,0;4.8727,-2.5609,0;5.5765,-1.8427,0;6.6578,-6.7858,0;3.3518,-5.7488,0;4.1796,-3.2817,0;7.1491,-1.0749,0;2.1751,-1.6195,0;1.5883,-.8097,0;.7997,-3.2393,0;4.9301,-6.6621,0;.5008,1.5426,0;5.4166,.8685,0;6.6002,-3.262,0;2.398,-.2229,0;5.901,-5.2278,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.5916,-4.299,0;3.1756,-1.5709,0;3.3321,-.9483,0;3.9052,-.353,0;4.5234,-.1758,0;5.6024,-3.3034,0;5.4473,-3.9281,0;4.2452,-1.9585,0;2.9787,-4.0545,0;5.7924,-.8239,0;4.248,-4.7034,0;6.3775,-7.1998,0;6.938,-6.3717,0;7.0718,-7.066,0;3.8506,-5.7843,0;2.8531,-5.7134,0;3.3164,-6.2476,0;4.54,-3.6282,0;3.8191,-2.9351,0;3.833,-3.6421,0;6.9297,-.6256,0;7.3684,-1.5243,0;7.5984,-.8556,0;2.58,-1.326,0;1.7703,-1.9129,0;1.1834,-1.1031,0;5.866,1.0879,0;7.0976,-3.2115,0;2.3464,.2744,0;

Duplicates ChEBI3445

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3445.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3445.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3445.sdf

Formula	C₂₂H₃₂O₇
MW	408.49
InChIKey	ZOWKQQIGQBVKSV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.3881
PSA	117.2
MR	105.653
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.11955
PM7_Total_Energy_ev	-5201.11847
PM7_Electronic_Energy_ev	-49826.29356
PM7_Dipole_Debye	1.39486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	0.489
PM7_COSMO_Area_square_ang	365.06
PM7_COSMO_Volue_cubic_ang	505.35
PM7_Electron_Affinity_ev	-0.489
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	9.807
PM7_Global_Hardness_ev	4.9035
PM7_Global_Softness_ev	0.20393596410727033
PM7_Chemical_Potential_ev	-4.4145
PM7_Electronigativity_ev	4.4145
PM7_Back_Donation_Energy_ev	-1.225875
PM7_Electrophilicity_ev	1.9871326858366474
OPENEYE_Name	[(2~{R},3~{S},4~{S},4~{a}~{S},7~{R},8~{R},8~{a}~{R})-4-formyl-4-[(2~{R})-2-(3-furyl)-2-hydroxy-ethyl]-7,8-dihydroxy-3,8,8~{a}-trimethyl-decalin-2-yl] acetate
SMILES	c1cocc1C(CC2(C3CCC(C(C3(CC(C2C)OC(=O)C)C)(C)O)O)C=O)O
Canonical_SMILES	O=C[C@]1(C[C@H](c2cocc2)O)[C@H](C)[C@H](OC(=O)C)C[C@@]2([C@@H]1CC[C@H]([C@]2(C)O)O)C
InChI	1/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3
InChI_3D	1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1
AuxInfo	1/0/N:18,17,19,20,7,8,1,2,21,9,3,5,11,6,4,22,13,10,12,15,16,14,23,24,28,26,27,25,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s7;;s7;;s8;s9s11;s5s10s11;s9s10;s12s15;s6;s11;s15;s16;s14;s4s21;d5;d6;s2s3;s12;s16;s22;s6s13;s1;s2;s3;s5;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s26;s27;s28;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.6275,-3.8002,0;5.8296,-6.2252,0;3.6257,-1.3531,0;4.3198,-.6324,0;5.1535,-3.5236,0;3.8969,-2.3173,0;3.476,-4.0033,0;5.2952,-.8773,0;4.4518,-4.2468,0;3.202,-3.0365,0;4.8727,-2.5609,0;5.5765,-1.8427,0;6.6578,-6.7858,0;3.3518,-5.7488,0;4.1796,-3.2817,0;7.1491,-1.0749,0;2.1751,-1.6195,0;1.5883,-.8097,0;.7997,-3.2393,0;4.9301,-6.6621,0;.5008,1.5426,0;5.4166,.8685,0;6.6002,-3.262,0;2.398,-.2229,0;5.901,-5.2278,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.5916,-4.299,0;3.1756,-1.5709,0;3.3321,-.9483,0;3.9052,-.353,0;4.5234,-.1758,0;5.6024,-3.3034,0;5.4473,-3.9281,0;4.2452,-1.9585,0;2.9787,-4.0545,0;5.7924,-.8239,0;4.248,-4.7034,0;6.3775,-7.1998,0;6.938,-6.3717,0;7.0718,-7.066,0;3.8506,-5.7843,0;2.8531,-5.7134,0;3.3164,-6.2476,0;4.54,-3.6282,0;3.8191,-2.9351,0;3.833,-3.6421,0;6.9297,-.6256,0;7.3684,-1.5243,0;7.5984,-.8556,0;2.58,-1.326,0;1.7703,-1.9129,0;1.1834,-1.1031,0;5.866,1.0879,0;7.0976,-3.2115,0;2.3464,.2744,0;
Duplicates	ChEBI3445
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3445.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3445.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3445.sdf