CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181297_s0 (96901)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey PHKSUFCCGLWIMC-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 7

Unbranched_Chain 2

Chiral_Centers 4

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 2.82

logP 4.0481

PSA 70.67

MR 93.4906

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.49651

PM7_Total_Energy_ev -4015.41204

PM7_Electronic_Energy_ev -34163.66926

PM7_Dipole_Debye 2.20117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -0.014

PM7_COSMO_Area_square_ang 333.6

PM7_COSMO_Volue_cubic_ang 422.24

PM7_Electron_Affinity_ev 0.014

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 2.3150212950890916

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

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

Canonical_SMILES OC[C@]12CC[C@@H]([C@@]([C@@H]2CCC=C1C(=O)O)(C)CCc1ccoc1)C

InChI 1/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20+/m0/s1

AuxInfo 1/1/N:16,17,8,5,9,10,18,1,20,11,2,3,19,13,4,6,12,7,15,14,24,21,23,22/E:(22,23)/F:16,17,8,5,9,10,18,1,20,11,2,3,19,13,4,6,12,7,15,14,24,23,21,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s6;s5;s8;;s10;s9;s10;s6s11s12;s12s13;s13;s15;s4;s14;s15s18;d7;s2s3;s7;s19;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;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;6.8279,-1.6459,0;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;2.9243,-5.1429,0;1.1899,-3.198,0;1.5883,-.8097,0;5.6452,-.686,0;2.1751,-1.6195,0;7.1063,-2.6063,0;.5008,1.5426,0;7.5204,-.9245,0;6.3354,.0375,0;-.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;2.4255,-5.109,0;3.4232,-5.1767,0;2.8905,-5.6417,0;.9702,-2.7489,0;1.4095,-3.6472,0;.7407,-3.4177,0;1.1834,-1.1031,0;1.9932,-.5163,0;6.0069,-1.0312,0;5.2834,-.3409,0;2.58,-1.326,0;1.7703,-1.9129,0;8.0059,-1.0441,0;6.8213,-.0805,0;

Duplicates ChEBI181297_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181297_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181297_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181297_s0.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	PHKSUFCCGLWIMC-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	7
Unbranched_Chain	2
Chiral_Centers	4
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	2.82
logP	4.0481
PSA	70.67
MR	93.4906
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.49651
PM7_Total_Energy_ev	-4015.41204
PM7_Electronic_Energy_ev	-34163.66926
PM7_Dipole_Debye	2.20117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-0.014
PM7_COSMO_Area_square_ang	333.6
PM7_COSMO_Volue_cubic_ang	422.24
PM7_Electron_Affinity_ev	0.014
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	2.3150212950890916
OPENEYE_Name	(4~{a}~{S},5~{R},6~{S},8~{a}~{S})-5-[2-(3-furyl)ethyl]-8~{a}-(hydroxymethyl)-5,6-dimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILES	c1cocc1CCC2(C3CCC=C(C3(CCC2C)CO)C(=O)O)C
Canonical_SMILES	OC[C@]12CC[C@@H]([C@@]([C@@H]2CCC=C1C(=O)O)(C)CCc1ccoc1)C
InChI	1/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20+/m0/s1
AuxInfo	1/1/N:16,17,8,5,9,10,18,1,20,11,2,3,19,13,4,6,12,7,15,14,24,21,23,22/E:(22,23)/F:16,17,8,5,9,10,18,1,20,11,2,3,19,13,4,6,12,7,15,14,24,23,21,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s6;s5;s8;;s10;s9;s10;s6s11s12;s12s13;s13;s15;s4;s14;s15s18;d7;s2s3;s7;s19;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;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;6.8279,-1.6459,0;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;2.9243,-5.1429,0;1.1899,-3.198,0;1.5883,-.8097,0;5.6452,-.686,0;2.1751,-1.6195,0;7.1063,-2.6063,0;.5008,1.5426,0;7.5204,-.9245,0;6.3354,.0375,0;-.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;2.4255,-5.109,0;3.4232,-5.1767,0;2.8905,-5.6417,0;.9702,-2.7489,0;1.4095,-3.6472,0;.7407,-3.4177,0;1.1834,-1.1031,0;1.9932,-.5163,0;6.0069,-1.0312,0;5.2834,-.3409,0;2.58,-1.326,0;1.7703,-1.9129,0;8.0059,-1.0441,0;6.8213,-.0805,0;
Duplicates	ChEBI181297_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181297_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181297_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181297_s0.sdf