CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182123 (97380)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey TUMLDZXQVLUMQL-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 5.0757

PSA 50.44

MR 92.3288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.84118

PM7_Total_Energy_ev -3720.51104

PM7_Electronic_Energy_ev -31862.05898

PM7_Dipole_Debye 1.67486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev 0.438

PM7_COSMO_Area_square_ang 326.49

PM7_COSMO_Volue_cubic_ang 411.47

PM7_Electron_Affinity_ev -0.438

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 9.719

PM7_Global_Hardness_ev 4.8595

PM7_Global_Softness_ev 0.20578248791027884

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -1.214875

PM7_Electrophilicity_ev 2.01148906780533

OPENEYE_Name (1~{R},2~{R},4~{a}~{R},8~{a}~{S})-1-[2-(3-furyl)ethyl]-2,4~{a},5-trimethyl-2,3,4,7,8,8~{a}-hexahydronaphthalene-1-carboxylic acid

SMILES c1cocc1CCC2(C3CCC=C(C3(CCC2C)C)C)C(=O)O

Canonical_SMILES OC(=O)[C@]1(CCc2ccoc2)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C

InChI 1/C20H28O3/c1-14-5-4-6-17-19(14,3)10-7-15(2)20(17,18(21)22)11-8-16-9-12-23-13-16/h5,9,12-13,15,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H28O3/c1-14-5-4-6-17-19(14,3)10-7-15(2)20(17,18(21)22)11-8-16-9-12-23-13-16/h5,9,12-13,15,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t15-,17+,19+,20-/m1/s1

AuxInfo 1/1/N:16,17,18,8,5,9,10,19,1,11,20,2,3,6,13,4,12,7,14,15,21,23,22/E:(21,22)/F:16,17,18,8,5,9,10,19,1,11,20,2,3,6,13,4,12,7,14,15,23,21,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;s5;s8;;s10;s9;s10;s6s11s12;s7s12s13;s6;s13;s14;s4;s15s19;d7;s2s3;s7;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8531,-.2657,0;5.1286,-1.2275,0;1.1899,-3.198,0;3.8766,-.0249,0;3.1758,-.746,0;4.0191,-3.6389,0;4.7141,-2.9132,0;3.4611,-1.7102,0;3.0429,-3.3969,0;4.4372,-1.9523,0;2.7619,-2.4292,0;6.0996,-1.4666,0;2.9243,-5.1429,0;4.158,-.992,0;1.5883,-.8097,0;2.1751,-1.6195,0;.3602,-2.6397,0;.5008,1.5426,0;1.1212,-4.1957,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;5.2,.0944,0;4.0797,.432,0;3.4624,.2552,0;2.8816,-.3417,0;2.7274,-.9672,0;3.8167,-4.0961,0;4.4345,-3.9172,0;5.0093,-3.3168,0;5.163,-2.693,0;3.5984,-2.191,0;2.5458,-3.4505,0;5.9801,-1.9521,0;6.2192,-.9811,0;6.5851,-1.5861,0;2.4255,-5.109,0;3.4232,-5.1767,0;2.8905,-5.6417,0;4.6381,-.8524,0;4.0184,-.5119,0;3.6779,-1.1316,0;1.1834,-1.1031,0;1.9932,-.5163,0;2.58,-1.326,0;1.7703,-1.9129,0;.672,-4.4153,0;

Duplicates ChEBI182123

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182123.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	TUMLDZXQVLUMQL-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	5.0757
PSA	50.44
MR	92.3288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.84118
PM7_Total_Energy_ev	-3720.51104
PM7_Electronic_Energy_ev	-31862.05898
PM7_Dipole_Debye	1.67486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	0.438
PM7_COSMO_Area_square_ang	326.49
PM7_COSMO_Volue_cubic_ang	411.47
PM7_Electron_Affinity_ev	-0.438
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	9.719
PM7_Global_Hardness_ev	4.8595
PM7_Global_Softness_ev	0.20578248791027884
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-1.214875
PM7_Electrophilicity_ev	2.01148906780533
OPENEYE_Name	(1~{R},2~{R},4~{a}~{R},8~{a}~{S})-1-[2-(3-furyl)ethyl]-2,4~{a},5-trimethyl-2,3,4,7,8,8~{a}-hexahydronaphthalene-1-carboxylic acid
SMILES	c1cocc1CCC2(C3CCC=C(C3(CCC2C)C)C)C(=O)O
Canonical_SMILES	OC(=O)[C@]1(CCc2ccoc2)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C
InChI	1/C20H28O3/c1-14-5-4-6-17-19(14,3)10-7-15(2)20(17,18(21)22)11-8-16-9-12-23-13-16/h5,9,12-13,15,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H28O3/c1-14-5-4-6-17-19(14,3)10-7-15(2)20(17,18(21)22)11-8-16-9-12-23-13-16/h5,9,12-13,15,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t15-,17+,19+,20-/m1/s1
AuxInfo	1/1/N:16,17,18,8,5,9,10,19,1,11,20,2,3,6,13,4,12,7,14,15,21,23,22/E:(21,22)/F:16,17,18,8,5,9,10,19,1,11,20,2,3,6,13,4,12,7,14,15,23,21,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;s5;s8;;s10;s9;s10;s6s11s12;s7s12s13;s6;s13;s14;s4;s15s19;d7;s2s3;s7;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8531,-.2657,0;5.1286,-1.2275,0;1.1899,-3.198,0;3.8766,-.0249,0;3.1758,-.746,0;4.0191,-3.6389,0;4.7141,-2.9132,0;3.4611,-1.7102,0;3.0429,-3.3969,0;4.4372,-1.9523,0;2.7619,-2.4292,0;6.0996,-1.4666,0;2.9243,-5.1429,0;4.158,-.992,0;1.5883,-.8097,0;2.1751,-1.6195,0;.3602,-2.6397,0;.5008,1.5426,0;1.1212,-4.1957,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;5.2,.0944,0;4.0797,.432,0;3.4624,.2552,0;2.8816,-.3417,0;2.7274,-.9672,0;3.8167,-4.0961,0;4.4345,-3.9172,0;5.0093,-3.3168,0;5.163,-2.693,0;3.5984,-2.191,0;2.5458,-3.4505,0;5.9801,-1.9521,0;6.2192,-.9811,0;6.5851,-1.5861,0;2.4255,-5.109,0;3.4232,-5.1767,0;2.8905,-5.6417,0;4.6381,-.8524,0;4.0184,-.5119,0;3.6779,-1.1316,0;1.1834,-1.1031,0;1.9932,-.5163,0;2.58,-1.326,0;1.7703,-1.9129,0;.672,-4.4153,0;
Duplicates	ChEBI182123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182123.sdf