CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181327_s0 (96921)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey JSXYBZIRJXMIMK-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.58

PSA 74.6

MR 93.5316

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.47987

PM7_Total_Energy_ev -4043.75011

PM7_Electronic_Energy_ev -36132.89385

PM7_Dipole_Debye 3.28032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev 0.794

PM7_COSMO_Area_square_ang 327.66

PM7_COSMO_Volue_cubic_ang 424.56

PM7_Electron_Affinity_ev -0.794

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 10.371

PM7_Global_Hardness_ev 5.1855

PM7_Global_Softness_ev 0.19284543438434096

PM7_Chemical_Potential_ev -4.3915

PM7_Electronigativity_ev 4.3915

PM7_Back_Donation_Energy_ev -1.296375

PM7_Electrophilicity_ev 1.8595383521357631

OPENEYE_Name (1~{R},1'~{R},2~{R},4~{S},4'~{a}~{R},8'~{a}~{S})-2-hydroxy-1',4,4'~{a}-trimethyl-5'-oxo-4-vinyl-spiro[cyclopentane-1,6'-decalin]-1'-carboxylic acid

SMILES C1(=O)C2(CCC3C1(CCCC3(C(=O)O)C)C)CC(CC2O)(C=C)C

Canonical_SMILES C=C[C@]1(C)C[C@H]([C@]2(C1)CC[C@H]1[C@@](C2=O)(C)CCC[C@@]1(C)C(=O)O)O

InChI 1/C20H30O4/c1-5-17(2)11-14(21)20(12-17)10-7-13-18(3,15(20)22)8-6-9-19(13,4)16(23)24/h5,13-14,21H,1,6-12H2,2-4H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H30O4/c1-5-17(2)11-14(21)20(12-17)10-7-13-18(3,15(20)22)8-6-9-19(13,4)16(23)24/h5,13-14,21H,1,6-12H2,2-4H3,(H,23,24)/t13-,14+,17+,18+,19+,20+/m0/s1

AuxInfo 1/1/N:2,19,18,20,3,5,6,8,9,7,10,11,12,13,1,4,16,15,17,14,24,21,22,23/E:(23,24)/F:2,19,18,20,3,5,6,8,9,7,10,11,12,13,1,4,16,15,17,14,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s6;s5;s5;;;s6;s10;s1s7s11s13;s1s8s12;s3s10s11;s4s9s12;s15;s16;s17;d1;d4;s4;s13;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:;-4.186,-1.4625,0;-3.7793,-.549,0;4.1445,-1.4646,0;2.5,.866,0;1,-1.7321,0;0,-1.7321,0;1.5,.866,0;3,0,0;-2.0388,-1.366,0;-1.0878,-.057,0;1.5,-.866,0;-1.0878,-1.675,0;-.5,-.866,0;1,0,0;-2.0388,-.366,0;2.5,-.866,0;.5,-.866,0;-2.4027,1.3457,0;2.1961,-2.5894,0;-.5,.866,0;4.3181,-2.4494,0;4.9105,-.8218,0;-1.7996,-3.2737,0;-4.6833,-1.5148,0;-3.8921,-1.867,0;-4.0731,-.1444,0;2.4132,1.3584,0;2.9698,1.037,0;1.4698,-1.9031,0;.9132,-2.2245,0;.0868,-2.2245,0;-.4698,-1.9031,0;1.0302,1.037,0;1.5868,1.3584,0;3.383,.3214,0;3.383,-.3214,0;-2.1428,-1.8551,0;-2.5361,-1.3138,0;-1.2912,.3998,0;-.6548,.193,0;1.75,-.433,0;-.6548,-1.925,0;.933,-1.116,0;.067,-.616,0;.25,-1.299,0;-2.8918,1.2418,0;-1.9136,1.4497,0;-2.5066,1.8348,0;2.6885,-2.6763,0;1.7037,-2.5026,0;2.1093,-3.0818,0;5.3804,-.9928,0;-1.5057,-3.6783,0;

Duplicates ChEBI181327_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181327_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181327_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181327_s0.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	JSXYBZIRJXMIMK-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.58
PSA	74.6
MR	93.5316
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.47987
PM7_Total_Energy_ev	-4043.75011
PM7_Electronic_Energy_ev	-36132.89385
PM7_Dipole_Debye	3.28032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	0.794
PM7_COSMO_Area_square_ang	327.66
PM7_COSMO_Volue_cubic_ang	424.56
PM7_Electron_Affinity_ev	-0.794
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	10.371
PM7_Global_Hardness_ev	5.1855
PM7_Global_Softness_ev	0.19284543438434096
PM7_Chemical_Potential_ev	-4.3915
PM7_Electronigativity_ev	4.3915
PM7_Back_Donation_Energy_ev	-1.296375
PM7_Electrophilicity_ev	1.8595383521357631
OPENEYE_Name	(1~{R},1'~{R},2~{R},4~{S},4'~{a}~{R},8'~{a}~{S})-2-hydroxy-1',4,4'~{a}-trimethyl-5'-oxo-4-vinyl-spiro[cyclopentane-1,6'-decalin]-1'-carboxylic acid
SMILES	C1(=O)C2(CCC3C1(CCCC3(C(=O)O)C)C)CC(CC2O)(C=C)C
Canonical_SMILES	C=C[C@]1(C)C[C@H]([C@]2(C1)CC[C@H]1[C@@](C2=O)(C)CCC[C@@]1(C)C(=O)O)O
InChI	1/C20H30O4/c1-5-17(2)11-14(21)20(12-17)10-7-13-18(3,15(20)22)8-6-9-19(13,4)16(23)24/h5,13-14,21H,1,6-12H2,2-4H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H30O4/c1-5-17(2)11-14(21)20(12-17)10-7-13-18(3,15(20)22)8-6-9-19(13,4)16(23)24/h5,13-14,21H,1,6-12H2,2-4H3,(H,23,24)/t13-,14+,17+,18+,19+,20+/m0/s1
AuxInfo	1/1/N:2,19,18,20,3,5,6,8,9,7,10,11,12,13,1,4,16,15,17,14,24,21,22,23/E:(23,24)/F:2,19,18,20,3,5,6,8,9,7,10,11,12,13,1,4,16,15,17,14,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s6;s5;s5;;;s6;s10;s1s7s11s13;s1s8s12;s3s10s11;s4s9s12;s15;s16;s17;d1;d4;s4;s13;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:;-4.186,-1.4625,0;-3.7793,-.549,0;4.1445,-1.4646,0;2.5,.866,0;1,-1.7321,0;0,-1.7321,0;1.5,.866,0;3,0,0;-2.0388,-1.366,0;-1.0878,-.057,0;1.5,-.866,0;-1.0878,-1.675,0;-.5,-.866,0;1,0,0;-2.0388,-.366,0;2.5,-.866,0;.5,-.866,0;-2.4027,1.3457,0;2.1961,-2.5894,0;-.5,.866,0;4.3181,-2.4494,0;4.9105,-.8218,0;-1.7996,-3.2737,0;-4.6833,-1.5148,0;-3.8921,-1.867,0;-4.0731,-.1444,0;2.4132,1.3584,0;2.9698,1.037,0;1.4698,-1.9031,0;.9132,-2.2245,0;.0868,-2.2245,0;-.4698,-1.9031,0;1.0302,1.037,0;1.5868,1.3584,0;3.383,.3214,0;3.383,-.3214,0;-2.1428,-1.8551,0;-2.5361,-1.3138,0;-1.2912,.3998,0;-.6548,.193,0;1.75,-.433,0;-.6548,-1.925,0;.933,-1.116,0;.067,-.616,0;.25,-1.299,0;-2.8918,1.2418,0;-1.9136,1.4497,0;-2.5066,1.8348,0;2.6885,-2.6763,0;1.7037,-2.5026,0;2.1093,-3.0818,0;5.3804,-.9928,0;-1.5057,-3.6783,0;
Duplicates	ChEBI181327_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181327_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181327_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181327_s0.sdf