CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182079_s0 (97359)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey ZQHJXKYYELWEOK-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 4.05

logP 5.0757

PSA 50.44

MR 92.3288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.29885

PM7_Total_Energy_ev -3720.30809

PM7_Electronic_Energy_ev -30975.85592

PM7_Dipole_Debye 1.25269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev 0.518

PM7_COSMO_Area_square_ang 336.19

PM7_COSMO_Volue_cubic_ang 416.52

PM7_Electron_Affinity_ev -0.518

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 9.789

PM7_Global_Hardness_ev 4.8945

PM7_Global_Softness_ev 0.20431096128307283

PM7_Chemical_Potential_ev -4.3765

PM7_Electronigativity_ev 4.3765

PM7_Back_Donation_Energy_ev -1.223625

PM7_Electrophilicity_ev 1.9566607671876597

OPENEYE_Name (1~{S},4~{a}~{S},5~{R},8~{a}~{R})-5-[2-(3-furyl)ethyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylic acid

SMILES c1cocc1CCC2C(=C)CCC3C2(CCCC3(C(=O)O)C)C

Canonical_SMILES C=C1CC[C@@H]2[C@@]([C@@H]1CCc1cocc1)(C)CCC[C@]2(C)C(=O)O

InChI 1/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17-,19+,20+/m1/s1

AuxInfo 1/1/N:6,18,17,10,8,19,20,9,1,12,11,2,3,5,4,13,14,7,16,15,21,23,22/E:(21,22)/F:6,18,17,10,8,19,20,9,1,12,11,2,3,5,4,13,14,7,16,15,23,21,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;s5;s8;;s10;s10;s5;s9;s7s11s14;s12s13s14;s15;s16;s4;s13s19;d7;s2s3;s7;s1;s2;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.3013,-3.4721,0;.8524,-2.4908,0;5.8157,-6.5813,0;2.2307,-4.4753,0;3.0608,-5.0428,0;5.7674,-3.7183,0;5.6955,-4.7214,0;4.9337,-3.1573,0;3.202,-3.0365,0;3.9622,-4.5972,0;4.7899,-5.1634,0;4.0341,-3.5941,0;3.5688,-6.4171,0;3.1356,-4.033,0;1.5883,-.8097,0;2.1751,-1.6195,0;5.4071,-7.494,0;.5008,1.5426,0;6.8104,-6.4787,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;.8882,-1.992,0;.4025,-2.7091,0;1.7458,-4.3532,0;2.0253,-4.9312,0;2.7126,-5.4016,0;3.3553,-5.4469,0;6.2524,-3.8397,0;5.9707,-3.2615,0;5.8331,-5.2021,0;6.1928,-4.6697,0;5.281,-2.7976,0;4.6402,-2.7525,0;3.549,-2.6765,0;4.4125,-4.3799,0;3.2107,-6.0682,0;3.927,-6.7659,0;3.22,-6.7752,0;2.9161,-3.5838,0;3.3551,-4.4823,0;2.6863,-4.2525,0;1.1834,-1.1031,0;1.9932,-.5163,0;2.58,-1.326,0;1.7703,-1.9129,0;7.1035,-6.8838,0;

Duplicates ChEBI182079_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182079_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182079_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182079_s0.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	ZQHJXKYYELWEOK-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	4.05
logP	5.0757
PSA	50.44
MR	92.3288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.29885
PM7_Total_Energy_ev	-3720.30809
PM7_Electronic_Energy_ev	-30975.85592
PM7_Dipole_Debye	1.25269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	0.518
PM7_COSMO_Area_square_ang	336.19
PM7_COSMO_Volue_cubic_ang	416.52
PM7_Electron_Affinity_ev	-0.518
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	9.789
PM7_Global_Hardness_ev	4.8945
PM7_Global_Softness_ev	0.20431096128307283
PM7_Chemical_Potential_ev	-4.3765
PM7_Electronigativity_ev	4.3765
PM7_Back_Donation_Energy_ev	-1.223625
PM7_Electrophilicity_ev	1.9566607671876597
OPENEYE_Name	(1~{S},4~{a}~{S},5~{R},8~{a}~{R})-5-[2-(3-furyl)ethyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylic acid
SMILES	c1cocc1CCC2C(=C)CCC3C2(CCCC3(C(=O)O)C)C
Canonical_SMILES	C=C1CC[C@@H]2[C@@]([C@@H]1CCc1cocc1)(C)CCC[C@]2(C)C(=O)O
InChI	1/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17-,19+,20+/m1/s1
AuxInfo	1/1/N:6,18,17,10,8,19,20,9,1,12,11,2,3,5,4,13,14,7,16,15,21,23,22/E:(21,22)/F:6,18,17,10,8,19,20,9,1,12,11,2,3,5,4,13,14,7,16,15,23,21,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;s5;s8;;s10;s10;s5;s9;s7s11s14;s12s13s14;s15;s16;s4;s13s19;d7;s2s3;s7;s1;s2;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.3013,-3.4721,0;.8524,-2.4908,0;5.8157,-6.5813,0;2.2307,-4.4753,0;3.0608,-5.0428,0;5.7674,-3.7183,0;5.6955,-4.7214,0;4.9337,-3.1573,0;3.202,-3.0365,0;3.9622,-4.5972,0;4.7899,-5.1634,0;4.0341,-3.5941,0;3.5688,-6.4171,0;3.1356,-4.033,0;1.5883,-.8097,0;2.1751,-1.6195,0;5.4071,-7.494,0;.5008,1.5426,0;6.8104,-6.4787,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;.8882,-1.992,0;.4025,-2.7091,0;1.7458,-4.3532,0;2.0253,-4.9312,0;2.7126,-5.4016,0;3.3553,-5.4469,0;6.2524,-3.8397,0;5.9707,-3.2615,0;5.8331,-5.2021,0;6.1928,-4.6697,0;5.281,-2.7976,0;4.6402,-2.7525,0;3.549,-2.6765,0;4.4125,-4.3799,0;3.2107,-6.0682,0;3.927,-6.7659,0;3.22,-6.7752,0;2.9161,-3.5838,0;3.3551,-4.4823,0;2.6863,-4.2525,0;1.1834,-1.1031,0;1.9932,-.5163,0;2.58,-1.326,0;1.7703,-1.9129,0;7.1035,-6.8838,0;
Duplicates	ChEBI182079_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182079_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182079_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182079_s0.sdf