CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34828 (11276)

Formula C₁₈H₂₆O₃

MW 290.4

InChIKey NXIASLUNMKAUTN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.3817

PSA 46.53

MR 83.7968

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.1853

PM7_Total_Energy_ev -3448.2766

PM7_Electronic_Energy_ev -26560.88341

PM7_Dipole_Debye 4.66106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev 0.424

PM7_COSMO_Area_square_ang 325.44

PM7_COSMO_Volue_cubic_ang 373.63

PM7_Electron_Affinity_ev -0.424

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 9.122

PM7_Global_Hardness_ev 4.561

PM7_Global_Softness_ev 0.21925016443762332

PM7_Chemical_Potential_ev -4.137

PM7_Electronigativity_ev 4.137

PM7_Back_Donation_Energy_ev -1.14025

PM7_Electrophilicity_ev 1.876207958780969

OPENEYE_Name (4~{R},6~{R})-6-[2-[(1~{S},2~{S},8~{a}~{R})-2-methyl-1,2,6,7,8,8~{a}-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one

SMILES C1=CC(C(C2C1=CCCC2)CCC3CC(CC(=O)O3)O)C

Canonical_SMILES O[C@@H]1C[C@@H](CC[C@H]2[C@@H](C)C=CC3=CCCC[C@H]23)OC(=O)C1

InChI 1/C18H26O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h4,6-7,12,14-17,19H,2-3,5,8-11H2,1H3

InChI_3D 1S/C18H26O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h4,6-7,12,14-17,19H,2-3,5,8-11H2,1H3/t12-,14+,15+,16-,17-/m0/s1

AuxInfo 1/0/N:16,6,8,3,9,2,1,18,17,10,7,11,4,14,15,13,12,5,21,19,20/rA:47cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s3;s5;s6;s8;;s2;s4s9;s11s12;s7s10;s10;s11;s13;s15s17;d5;s5s15;s14;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:1.7391,7.6166,0;1.0923,6.8533,0;3.3711,8.2081,0;2.7258,7.4441,0;-.8675,1.5027,0;4.3606,8.0331,0;-.8675,.4975,0;4.7015,7.0869,0;4.0528,6.3158,0;.8675,.4975,0;1.4343,5.9075,0;3.0666,6.498,0;2.4232,5.7252,0;;.8675,1.5027,0;-.2903,5.6104,0;1.8182,4.0831,0;1.4725,3.1448,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;1.5689,8.0867,0;.6002,6.9418,0;3.201,8.6783,0;4.8532,8.1188,0;4.3613,8.5331,0;-1.0376,.0273,0;-1.36,.5838,0;5.0221,6.7033,0;5.1352,7.3358,0;3.8791,5.847,0;4.4849,6.0643,0;1.36,.5838,0;1.0376,.0273,0;1.4314,5.4076,0;2.5742,6.5847,0;2.8562,5.4752,0;-.321,-.3833,0;1.3597,1.4149,0;-.3751,6.1032,0;-.2054,5.1177,0;-.783,5.5256,0;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;

Duplicates ChEBI34828

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34828.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34828.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34828.sdf

Formula	C₁₈H₂₆O₃
MW	290.4
InChIKey	NXIASLUNMKAUTN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.3817
PSA	46.53
MR	83.7968
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.1853
PM7_Total_Energy_ev	-3448.2766
PM7_Electronic_Energy_ev	-26560.88341
PM7_Dipole_Debye	4.66106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	0.424
PM7_COSMO_Area_square_ang	325.44
PM7_COSMO_Volue_cubic_ang	373.63
PM7_Electron_Affinity_ev	-0.424
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	9.122
PM7_Global_Hardness_ev	4.561
PM7_Global_Softness_ev	0.21925016443762332
PM7_Chemical_Potential_ev	-4.137
PM7_Electronigativity_ev	4.137
PM7_Back_Donation_Energy_ev	-1.14025
PM7_Electrophilicity_ev	1.876207958780969
OPENEYE_Name	(4~{R},6~{R})-6-[2-[(1~{S},2~{S},8~{a}~{R})-2-methyl-1,2,6,7,8,8~{a}-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	C1=CC(C(C2C1=CCCC2)CCC3CC(CC(=O)O3)O)C
Canonical_SMILES	O[C@@H]1C[C@@H](CC[C@H]2[C@@H](C)C=CC3=CCCC[C@H]23)OC(=O)C1
InChI	1/C18H26O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h4,6-7,12,14-17,19H,2-3,5,8-11H2,1H3
InChI_3D	1S/C18H26O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h4,6-7,12,14-17,19H,2-3,5,8-11H2,1H3/t12-,14+,15+,16-,17-/m0/s1
AuxInfo	1/0/N:16,6,8,3,9,2,1,18,17,10,7,11,4,14,15,13,12,5,21,19,20/rA:47cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s3;s5;s6;s8;;s2;s4s9;s11s12;s7s10;s10;s11;s13;s15s17;d5;s5s15;s14;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:1.7391,7.6166,0;1.0923,6.8533,0;3.3711,8.2081,0;2.7258,7.4441,0;-.8675,1.5027,0;4.3606,8.0331,0;-.8675,.4975,0;4.7015,7.0869,0;4.0528,6.3158,0;.8675,.4975,0;1.4343,5.9075,0;3.0666,6.498,0;2.4232,5.7252,0;;.8675,1.5027,0;-.2903,5.6104,0;1.8182,4.0831,0;1.4725,3.1448,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;1.5689,8.0867,0;.6002,6.9418,0;3.201,8.6783,0;4.8532,8.1188,0;4.3613,8.5331,0;-1.0376,.0273,0;-1.36,.5838,0;5.0221,6.7033,0;5.1352,7.3358,0;3.8791,5.847,0;4.4849,6.0643,0;1.36,.5838,0;1.0376,.0273,0;1.4314,5.4076,0;2.5742,6.5847,0;2.8562,5.4752,0;-.321,-.3833,0;1.3597,1.4149,0;-.3751,6.1032,0;-.2054,5.1177,0;-.783,5.5256,0;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;
Duplicates	ChEBI34828
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34828.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34828.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34828.sdf