CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6696 (2982)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey HQLLRHCTVDVUJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.7212

PSA 59.67

MR 91.4018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.61292

PM7_Total_Energy_ev -4015.71541

PM7_Electronic_Energy_ev -34690.69813

PM7_Dipole_Debye 4.28331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev 0.399

PM7_COSMO_Area_square_ang 329.91

PM7_COSMO_Volue_cubic_ang 414.08

PM7_Electron_Affinity_ev -0.399

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 9.801

PM7_Global_Hardness_ev 4.9005

PM7_Global_Softness_ev 0.2040608101214162

PM7_Chemical_Potential_ev -4.5015

PM7_Electronigativity_ev 4.5015

PM7_Back_Donation_Energy_ev -1.225125

PM7_Electrophilicity_ev 2.06749334251607

OPENEYE_Name (1~{R},4~{S},8~{S},9~{R},10~{R},12~{R})-9-[2-(3-furyl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-one

SMILES c1cocc1CCC2(C(CC3C4C2(CCCC4(C(=O)O3)C)C)C)O

Canonical_SMILES C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@]([C@@]1(O)CCc1cocc1)(C)CCC3)C

InChI 1/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3

InChI_3D 1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1

AuxInfo 1/0/N:16,17,18,6,19,1,7,8,20,2,9,3,11,4,12,10,5,13,14,15,21,24,22,23/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s6;s6;;;s9;s9s10;s5s7s10;s8s10;s11s14;s11;s13;s14;s4;s15s19;d5;s2s3;s5s12;s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;/rC:.8009,-3.292,0;1.1746,-4.2195,0;-.4411,-4.3351,0;-.1981,-3.3635,0;-.8543,2.5135,0;;.0043,1.0088,0;-.8766,-.4979,0;-3.4805,1.0163,0;-1.7412,1.0126,0;-3.4805,.0074,0;-2.6098,1.5258,0;-.8673,1.5054,0;-1.7434,.0074,0;-2.6098,-.4919,0;-5.2042,.3096,0;-.8447,3.2553,0;-.8758,.5046,0;-.8412,-2.5977,0;-1.4843,-1.832,0;-.139,3.2123,0;.4115,-4.8664,0;-2.6044,2.5319,0;-3.7324,-1.8344,0;1.0657,-2.8679,0;1.66,-4.3394,0;-.9046,-4.5225,0;.4928,.0843,0;.1681,-.4709,0;.1742,1.4791,0;.4966,.9215,0;-.5575,-.8829,0;-1.2,-.8793,0;-3.9727,.9285,0;-3.6533,1.4855,0;-1.7362,1.5126,0;-3.6506,-.4628,0;-2.6109,1.0258,0;-5.2906,-.1829,0;-5.1179,.8021,0;-5.6967,.3959,0;-1.3447,3.2617,0;-.3448,3.2488,0;-.8383,3.7552,0;-1.1244,.9384,0;-.6272,.0708,0;-.442,.7533,0;-1.2241,-2.9193,0;-.4583,-2.2762,0;-1.1014,-1.5104,0;-1.8672,-2.1535,0;-3.5606,-2.3039,0;

Duplicates ChEBI6696

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6696.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6696.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6696.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	HQLLRHCTVDVUJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.7212
PSA	59.67
MR	91.4018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.61292
PM7_Total_Energy_ev	-4015.71541
PM7_Electronic_Energy_ev	-34690.69813
PM7_Dipole_Debye	4.28331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	0.399
PM7_COSMO_Area_square_ang	329.91
PM7_COSMO_Volue_cubic_ang	414.08
PM7_Electron_Affinity_ev	-0.399
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	9.801
PM7_Global_Hardness_ev	4.9005
PM7_Global_Softness_ev	0.2040608101214162
PM7_Chemical_Potential_ev	-4.5015
PM7_Electronigativity_ev	4.5015
PM7_Back_Donation_Energy_ev	-1.225125
PM7_Electrophilicity_ev	2.06749334251607
OPENEYE_Name	(1~{R},4~{S},8~{S},9~{R},10~{R},12~{R})-9-[2-(3-furyl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-one
SMILES	c1cocc1CCC2(C(CC3C4C2(CCCC4(C(=O)O3)C)C)C)O
Canonical_SMILES	C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@]([C@@]1(O)CCc1cocc1)(C)CCC3)C
InChI	1/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3
InChI_3D	1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1
AuxInfo	1/0/N:16,17,18,6,19,1,7,8,20,2,9,3,11,4,12,10,5,13,14,15,21,24,22,23/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s6;s6;;;s9;s9s10;s5s7s10;s8s10;s11s14;s11;s13;s14;s4;s15s19;d5;s2s3;s5s12;s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;/rC:.8009,-3.292,0;1.1746,-4.2195,0;-.4411,-4.3351,0;-.1981,-3.3635,0;-.8543,2.5135,0;;.0043,1.0088,0;-.8766,-.4979,0;-3.4805,1.0163,0;-1.7412,1.0126,0;-3.4805,.0074,0;-2.6098,1.5258,0;-.8673,1.5054,0;-1.7434,.0074,0;-2.6098,-.4919,0;-5.2042,.3096,0;-.8447,3.2553,0;-.8758,.5046,0;-.8412,-2.5977,0;-1.4843,-1.832,0;-.139,3.2123,0;.4115,-4.8664,0;-2.6044,2.5319,0;-3.7324,-1.8344,0;1.0657,-2.8679,0;1.66,-4.3394,0;-.9046,-4.5225,0;.4928,.0843,0;.1681,-.4709,0;.1742,1.4791,0;.4966,.9215,0;-.5575,-.8829,0;-1.2,-.8793,0;-3.9727,.9285,0;-3.6533,1.4855,0;-1.7362,1.5126,0;-3.6506,-.4628,0;-2.6109,1.0258,0;-5.2906,-.1829,0;-5.1179,.8021,0;-5.6967,.3959,0;-1.3447,3.2617,0;-.3448,3.2488,0;-.8383,3.7552,0;-1.1244,.9384,0;-.6272,.0708,0;-.442,.7533,0;-1.2241,-2.9193,0;-.4583,-2.2762,0;-1.1014,-1.5104,0;-1.8672,-2.1535,0;-3.5606,-2.3039,0;
Duplicates	ChEBI6696
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6696.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6696.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6696.sdf