CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3711 (1462)

Formula C₁₇H₂₄O₅

MW 308.37

InChIKey UKLMEFSRPRDOLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 1.8196

PSA 80.67

MR 81.4958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.91957

PM7_Total_Energy_ev -3888.38757

PM7_Electronic_Energy_ev -31567.80704

PM7_Dipole_Debye 5.29058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.048

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 299.94

PM7_COSMO_Volue_cubic_ang 381.78

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 10.048

PM7_Energy_Gap_ev 9.185

PM7_Global_Hardness_ev 4.5925

PM7_Global_Softness_ev 0.21774632553075668

PM7_Chemical_Potential_ev -5.4555

PM7_Electronigativity_ev 5.4555

PM7_Back_Donation_Energy_ev -1.148125

PM7_Electrophilicity_ev 3.240335356559608

OPENEYE_Name [(1~{R},4~{S},4~{a}~{S},8~{a}~{S})-3,4-diformyl-4-hydroxy-4~{a},8,8-trimethyl-5,6,7,8~{a}-tetrahydro-1~{H}-naphthalen-1-yl] acetate

SMILES C1=C(C(C2(CCCC(C2C1OC(=O)C)(C)C)C)(C=O)O)C=O

Canonical_SMILES O=CC1=C[C@@H](OC(=O)C)[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C

InChI 1/C17H24O5/c1-11(20)22-13-8-12(9-18)17(21,10-19)16(4)7-5-6-15(2,3)14(13)16/h8-10,13-14,21H,5-7H2,1-4H3

InChI_3D 1S/C17H24O5/c1-11(20)22-13-8-12(9-18)17(21,10-19)16(4)7-5-6-15(2,3)14(13)16/h8-10,13-14,21H,5-7H2,1-4H3/t13-,14+,16+,17-/m1/s1

AuxInfo 1/0/N:14,16,17,15,6,8,7,1,3,4,5,2,9,10,13,12,11,18,19,20,21,22/E:(2,3)/rA:46cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s6;s1;s9;s2s4;s7s10s11;s8s10;s5;s12;s13;s13;d3;d4;d5;s11;s5s9;s1;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:0,1.0057,0;;-.8653,-.5012,0;1.9909,-1.8399,0;.0806,3.7923,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,1.5135,0;1.7358,1.0057,0;.8679,-.4978,0;1.7371,0,0;2.6012,1.5124,0;-.5636,4.5571,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,-.0025,0;1.6476,-2.7791,0;1.0651,3.9678,0;.2257,-1.2643,0;-.2596,2.8519,0;-.4337,1.2544,0;-.8646,-1.0012,0;2.4835,-1.7538,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;1.19,1.8959,0;2.1697,.7573,0;-.1812,4.8792,0;-.8857,4.9395,0;-.946,4.2349,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;.397,-1.734,0;

Duplicates ChEBI3711

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3711.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3711.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3711.sdf

Formula	C₁₇H₂₄O₅
MW	308.37
InChIKey	UKLMEFSRPRDOLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	1.8196
PSA	80.67
MR	81.4958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.91957
PM7_Total_Energy_ev	-3888.38757
PM7_Electronic_Energy_ev	-31567.80704
PM7_Dipole_Debye	5.29058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.048
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	299.94
PM7_COSMO_Volue_cubic_ang	381.78
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	10.048
PM7_Energy_Gap_ev	9.185
PM7_Global_Hardness_ev	4.5925
PM7_Global_Softness_ev	0.21774632553075668
PM7_Chemical_Potential_ev	-5.4555
PM7_Electronigativity_ev	5.4555
PM7_Back_Donation_Energy_ev	-1.148125
PM7_Electrophilicity_ev	3.240335356559608
OPENEYE_Name	[(1~{R},4~{S},4~{a}~{S},8~{a}~{S})-3,4-diformyl-4-hydroxy-4~{a},8,8-trimethyl-5,6,7,8~{a}-tetrahydro-1~{H}-naphthalen-1-yl] acetate
SMILES	C1=C(C(C2(CCCC(C2C1OC(=O)C)(C)C)C)(C=O)O)C=O
Canonical_SMILES	O=CC1=C[C@@H](OC(=O)C)[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C
InChI	1/C17H24O5/c1-11(20)22-13-8-12(9-18)17(21,10-19)16(4)7-5-6-15(2,3)14(13)16/h8-10,13-14,21H,5-7H2,1-4H3
InChI_3D	1S/C17H24O5/c1-11(20)22-13-8-12(9-18)17(21,10-19)16(4)7-5-6-15(2,3)14(13)16/h8-10,13-14,21H,5-7H2,1-4H3/t13-,14+,16+,17-/m1/s1
AuxInfo	1/0/N:14,16,17,15,6,8,7,1,3,4,5,2,9,10,13,12,11,18,19,20,21,22/E:(2,3)/rA:46cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s6;s1;s9;s2s4;s7s10s11;s8s10;s5;s12;s13;s13;d3;d4;d5;s11;s5s9;s1;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:0,1.0057,0;;-.8653,-.5012,0;1.9909,-1.8399,0;.0806,3.7923,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,1.5135,0;1.7358,1.0057,0;.8679,-.4978,0;1.7371,0,0;2.6012,1.5124,0;-.5636,4.5571,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,-.0025,0;1.6476,-2.7791,0;1.0651,3.9678,0;.2257,-1.2643,0;-.2596,2.8519,0;-.4337,1.2544,0;-.8646,-1.0012,0;2.4835,-1.7538,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;1.19,1.8959,0;2.1697,.7573,0;-.1812,4.8792,0;-.8857,4.9395,0;-.946,4.2349,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;.397,-1.734,0;
Duplicates	ChEBI3711
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3711.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3711.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3711.sdf