CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182726_s0 (97718)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey GVRNTWSGBWPJGS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.9918

PSA 66.76

MR 94.0526

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.13887

PM7_Total_Energy_ev -4042.34898

PM7_Electronic_Energy_ev -34317.3496

PM7_Dipole_Debye 2.98782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 344.5

PM7_COSMO_Volue_cubic_ang 427.84

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 9.01

PM7_Global_Hardness_ev 4.505

PM7_Global_Softness_ev 0.22197558268590456

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.12625

PM7_Electrophilicity_ev 2.745912985571587

OPENEYE_Name 4-[2-[(1~{R},4~{a}~{S},5~{R},6~{S},8~{a}~{R})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]ethyl]-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1)CCC2C(=C)CCC3C2(CCC(C3(C)CO)O)C

Canonical_SMILES OC[C@]1(C)[C@@H](O)CC[C@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C

InChI 1/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3

InChI_3D 1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17+,19-,20+/m1/s1

AuxInfo 1/0/N:5,16,17,7,18,19,8,9,1,10,6,20,4,2,11,12,13,3,14,15,24,23,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s1;s4;s7;;s9;s4;s8;s9;s10s11s12;s12s13;s14;s15;s2;s11s18;s15;d3;s3s6;s13;s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;/rC:;-1.0015,0,0;-1.308,.9518,0;-3.6006,-2.9796,0;-4.4976,-2.5376,0;.3118,.9518,0;-3.5331,-3.9831,0;-2.6331,-4.4315,0;-.1335,-2.7488,0;-1.0361,-2.3072,0;-2.768,-2.4247,0;-1.8012,-3.8666,0;-.0673,-3.7523,0;-1.8674,-2.8631,0;-.9038,-4.3142,0;-2.6973,-3.421,0;-1.9416,-5.7232,0;-1.5903,-.8082,0;-2.1792,-1.6165,0;.3065,-5.5781,0;-2.2592,1.2604,0;-.5007,1.5426,0;1.6321,-3.3345,0;.9981,-6.3004,0;.2934,-.4049,0;-4.5304,-2.0386,0;-4.9132,-2.8155,0;.5623,1.3845,0;.7682,.7476,0;-4.0302,-3.9285,0;-3.6741,-4.4628,0;-2.9289,-4.8347,0;-2.2861,-4.7914,0;.3636,-2.8025,0;.0054,-2.2684,0;-.7414,-1.9033,0;-1.3824,-1.9465,0;-3.1141,-2.0639,0;-1.385,-3.5897,0;.1349,-4.2096,0;-2.4184,-3.8359,0;-2.9763,-3.006,0;-3.1123,-3.6999,0;-2.3442,-5.4267,0;-1.539,-6.0197,0;-2.2381,-6.1258,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-.0546,-5.9239,0;.6677,-5.2323,0;1.9782,-3.6953,0;.8583,-6.7804,0;

Duplicates ChEBI182726_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182726_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182726_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182726_s0.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	GVRNTWSGBWPJGS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.9918
PSA	66.76
MR	94.0526
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.13887
PM7_Total_Energy_ev	-4042.34898
PM7_Electronic_Energy_ev	-34317.3496
PM7_Dipole_Debye	2.98782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	344.5
PM7_COSMO_Volue_cubic_ang	427.84
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	9.01
PM7_Global_Hardness_ev	4.505
PM7_Global_Softness_ev	0.22197558268590456
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.12625
PM7_Electrophilicity_ev	2.745912985571587
OPENEYE_Name	4-[2-[(1~{R},4~{a}~{S},5~{R},6~{S},8~{a}~{R})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]ethyl]-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1)CCC2C(=C)CCC3C2(CCC(C3(C)CO)O)C
Canonical_SMILES	OC[C@]1(C)[C@@H](O)CC[C@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C
InChI	1/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3
InChI_3D	1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17+,19-,20+/m1/s1
AuxInfo	1/0/N:5,16,17,7,18,19,8,9,1,10,6,20,4,2,11,12,13,3,14,15,24,23,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s1;s4;s7;;s9;s4;s8;s9;s10s11s12;s12s13;s14;s15;s2;s11s18;s15;d3;s3s6;s13;s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;/rC:;-1.0015,0,0;-1.308,.9518,0;-3.6006,-2.9796,0;-4.4976,-2.5376,0;.3118,.9518,0;-3.5331,-3.9831,0;-2.6331,-4.4315,0;-.1335,-2.7488,0;-1.0361,-2.3072,0;-2.768,-2.4247,0;-1.8012,-3.8666,0;-.0673,-3.7523,0;-1.8674,-2.8631,0;-.9038,-4.3142,0;-2.6973,-3.421,0;-1.9416,-5.7232,0;-1.5903,-.8082,0;-2.1792,-1.6165,0;.3065,-5.5781,0;-2.2592,1.2604,0;-.5007,1.5426,0;1.6321,-3.3345,0;.9981,-6.3004,0;.2934,-.4049,0;-4.5304,-2.0386,0;-4.9132,-2.8155,0;.5623,1.3845,0;.7682,.7476,0;-4.0302,-3.9285,0;-3.6741,-4.4628,0;-2.9289,-4.8347,0;-2.2861,-4.7914,0;.3636,-2.8025,0;.0054,-2.2684,0;-.7414,-1.9033,0;-1.3824,-1.9465,0;-3.1141,-2.0639,0;-1.385,-3.5897,0;.1349,-4.2096,0;-2.4184,-3.8359,0;-2.9763,-3.006,0;-3.1123,-3.6999,0;-2.3442,-5.4267,0;-1.539,-6.0197,0;-2.2381,-6.1258,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-.0546,-5.9239,0;.6677,-5.2323,0;1.9782,-3.6953,0;.8583,-6.7804,0;
Duplicates	ChEBI182726_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182726_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182726_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182726_s0.sdf