CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181045_s0 (96757)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey XWKYXEIGWQYOCY-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.0465

PSA 70.67

MR 93.4906

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.42877

PM7_Total_Energy_ev -4015.55033

PM7_Electronic_Energy_ev -34309.91653

PM7_Dipole_Debye 4.39993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -0.135

PM7_COSMO_Area_square_ang 334.68

PM7_COSMO_Volue_cubic_ang 420.62

PM7_Electron_Affinity_ev 0.135

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 9.122

PM7_Global_Hardness_ev 4.561

PM7_Global_Softness_ev 0.21925016443762332

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -1.14025

PM7_Electrophilicity_ev 2.4174979171234376

OPENEYE_Name (4~{a}~{R},5~{S},6~{S},8~{R},8~{a}~{S})-5-[2-(3-furyl)ethyl]-8-hydroxy-5,6,8~{a}-trimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid

SMILES c1cocc1CCC2(C3CCC=C(C3(C(CC2C)O)C)C(=O)O)C

Canonical_SMILES OC(=O)C1=CCC[C@H]2[C@]1(C)[C@H](O)C[C@@H]([C@]2(C)CCc1cocc1)C

InChI 1/C20H28O4/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H28O4/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23)/t13-,16+,17+,19-,20+/m0/s1

AuxInfo 1/1/N:16,18,17,8,5,9,19,1,20,2,10,3,12,4,6,11,13,7,15,14,24,21,23,22/E:(22,23)/F:16,18,17,8,5,9,19,1,20,2,10,3,12,4,6,11,13,7,15,14,24,23,21,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s6;s5;s8;;s9;s10;s10;s6s11s13;s11s12;s12;s14;s15;s4;s15s19;d7;s2s3;s7;s13;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8531,-.2657,0;5.1286,-1.2275,0;6.0996,-1.4666,0;3.8766,-.0249,0;3.1758,-.746,0;4.0191,-3.6389,0;3.4611,-1.7102,0;3.0429,-3.3969,0;4.7141,-2.9132,0;4.4372,-1.9523,0;2.7619,-2.4292,0;2.9243,-5.1429,0;4.158,-.992,0;1.1899,-3.198,0;1.5883,-.8097,0;2.1751,-1.6195,0;6.7922,-.7452,0;.5008,1.5426,0;6.3781,-2.427,0;5.7473,-4.3257,0;-.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;3.5984,-2.191,0;2.5458,-3.4505,0;5.163,-2.693,0;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;.9702,-2.7489,0;1.4095,-3.6472,0;.7407,-3.4177,0;1.1834,-1.1031,0;1.9932,-.5163,0;2.58,-1.326,0;1.7703,-1.9129,0;6.8636,-2.5466,0;6.2444,-4.2718,0;

Duplicates ChEBI181045_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181045_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181045_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181045_s0.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	XWKYXEIGWQYOCY-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.0465
PSA	70.67
MR	93.4906
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.42877
PM7_Total_Energy_ev	-4015.55033
PM7_Electronic_Energy_ev	-34309.91653
PM7_Dipole_Debye	4.39993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-0.135
PM7_COSMO_Area_square_ang	334.68
PM7_COSMO_Volue_cubic_ang	420.62
PM7_Electron_Affinity_ev	0.135
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	9.122
PM7_Global_Hardness_ev	4.561
PM7_Global_Softness_ev	0.21925016443762332
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-1.14025
PM7_Electrophilicity_ev	2.4174979171234376
OPENEYE_Name	(4~{a}~{R},5~{S},6~{S},8~{R},8~{a}~{S})-5-[2-(3-furyl)ethyl]-8-hydroxy-5,6,8~{a}-trimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILES	c1cocc1CCC2(C3CCC=C(C3(C(CC2C)O)C)C(=O)O)C
Canonical_SMILES	OC(=O)C1=CCC[C@H]2[C@]1(C)[C@H](O)C[C@@H]([C@]2(C)CCc1cocc1)C
InChI	1/C20H28O4/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H28O4/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23)/t13-,16+,17+,19-,20+/m0/s1
AuxInfo	1/1/N:16,18,17,8,5,9,19,1,20,2,10,3,12,4,6,11,13,7,15,14,24,21,23,22/E:(22,23)/F:16,18,17,8,5,9,19,1,20,2,10,3,12,4,6,11,13,7,15,14,24,23,21,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s6;s5;s8;;s9;s10;s10;s6s11s13;s11s12;s12;s14;s15;s4;s15s19;d7;s2s3;s7;s13;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8531,-.2657,0;5.1286,-1.2275,0;6.0996,-1.4666,0;3.8766,-.0249,0;3.1758,-.746,0;4.0191,-3.6389,0;3.4611,-1.7102,0;3.0429,-3.3969,0;4.7141,-2.9132,0;4.4372,-1.9523,0;2.7619,-2.4292,0;2.9243,-5.1429,0;4.158,-.992,0;1.1899,-3.198,0;1.5883,-.8097,0;2.1751,-1.6195,0;6.7922,-.7452,0;.5008,1.5426,0;6.3781,-2.427,0;5.7473,-4.3257,0;-.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;3.5984,-2.191,0;2.5458,-3.4505,0;5.163,-2.693,0;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;.9702,-2.7489,0;1.4095,-3.6472,0;.7407,-3.4177,0;1.1834,-1.1031,0;1.9932,-.5163,0;2.58,-1.326,0;1.7703,-1.9129,0;6.8636,-2.5466,0;6.2444,-4.2718,0;
Duplicates	ChEBI181045_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181045_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181045_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181045_s0.sdf