CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI781 (194)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey ATEDUZJBBLDWGB-QWOVJGMINA-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 4

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.1306

PSA 63.6

MR 94.0508

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.53822

PM7_Total_Energy_ev -4043.59742

PM7_Electronic_Energy_ev -36138.90252

PM7_Dipole_Debye 4.84714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.669

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 331.79

PM7_COSMO_Volue_cubic_ang 430.01

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 9.669

PM7_Energy_Gap_ev 9.725

PM7_Global_Hardness_ev 4.8625

PM7_Global_Softness_ev 0.20565552699228792

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.215625

PM7_Electrophilicity_ev 2.375572467866324

OPENEYE_Name 2-[(2'~{S},4~{a}~{S},8~{S},8~{a}~{S})-7-formyl-2',4,4,8~{a}-tetramethyl-spiro[2,3,4~{a},5-tetrahydro-1~{H}-naphthalene-8,5'-tetrahydrofuran]-2'-yl]acetic acid

SMILES C1=C(C2(CCC(O2)(C)CC(=O)O)C3(CCCC(C3C1)(C)C)C)C=O

Canonical_SMILES O=CC1=CC[C@@H]2[C@]([C@]31CC[C@@](O3)(C)CC(=O)O)(C)CCCC2(C)C

InChI 1/C20H30O4/c1-17(2)8-5-9-19(4)15(17)7-6-14(13-21)20(19)11-10-18(3,24-20)12-16(22)23/h6,13,15H,5,7-12H2,1-4H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O4/c1-17(2)8-5-9-19(4)15(17)7-6-14(13-21)20(19)11-10-18(3,24-20)12-16(22)23/h6,13,15H,5,7-12H2,1-4H3,(H,22,23)/t15-,18-,19-,20+/m0/s1

AuxInfo 1/1/N:17,18,19,16,6,1,5,9,8,10,7,20,3,2,11,4,14,15,13,12,21,22,24,23/E:(1,2)(22,23)/F:17,18,19,16,6,1,5,9,8,10,7,20,3,2,11,4,14,15,13,12,21,24,22,23/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;;;s6;s6;s7;s5;s2s7;s8s11s12;s9s11;s10;s13;s14;s14;s15;s4s15;d3;d4;s12s15;s4;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:3.4768,-.0204,0;3.4826,.9866,0;5.0059,1.8481,0;2.4171,5.7856,0;2.6011,-.516,0;.0051,1.0055,0;3.4296,2.0899,0;.8736,1.5067,0;;3.1232,3.0475,0;1.7367,-.0102,0;2.6136,1.5024,0;1.7426,.9968,0;.8635,-.5043,0;2.1176,3.052,0;2.6077,.4953,0;1.9784,-1.8532,0;-.2697,-1.8379,0;.4074,3.4233,0;2.3082,4.7916,0;5.0148,2.848,0;3.3325,6.1883,0;1.8028,2.0971,0;1.6107,6.377,0;3.908,-.2735,0;5.4367,1.5942,0;2.9195,-.9015,0;2.2771,-.8968,0;-.4876,.9204,0;-.1651,1.4757,0;3.8873,2.2912,0;3.6777,1.6558,0;.5532,1.8905,0;1.1968,1.8882,0;-.1734,-.469,0;-.492,.0893,0;3.0732,3.545,0;3.6127,3.1493,0;1.3055,.2429,0;2.8585,.9279,0;2.357,.0627,0;3.0403,.2445,0;2.3638,-1.5347,0;1.593,-2.1717,0;2.2969,-2.2386,0;.1113,-2.1616,0;-.5935,-2.2189,0;-.6507,-1.5141,0;.3014,2.9347,0;-.0812,3.5294,0;.5135,3.9119,0;2.8052,4.7371,0;1.8112,4.846,0;1.6652,6.874,0;

Duplicates ChEBI781

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI781.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI781.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI781.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	ATEDUZJBBLDWGB-QWOVJGMINA-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	4
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.1306
PSA	63.6
MR	94.0508
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.53822
PM7_Total_Energy_ev	-4043.59742
PM7_Electronic_Energy_ev	-36138.90252
PM7_Dipole_Debye	4.84714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.669
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	331.79
PM7_COSMO_Volue_cubic_ang	430.01
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	9.669
PM7_Energy_Gap_ev	9.725
PM7_Global_Hardness_ev	4.8625
PM7_Global_Softness_ev	0.20565552699228792
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.215625
PM7_Electrophilicity_ev	2.375572467866324
OPENEYE_Name	2-[(2'~{S},4~{a}~{S},8~{S},8~{a}~{S})-7-formyl-2',4,4,8~{a}-tetramethyl-spiro[2,3,4~{a},5-tetrahydro-1~{H}-naphthalene-8,5'-tetrahydrofuran]-2'-yl]acetic acid
SMILES	C1=C(C2(CCC(O2)(C)CC(=O)O)C3(CCCC(C3C1)(C)C)C)C=O
Canonical_SMILES	O=CC1=CC[C@@H]2[C@]([C@]31CC[C@@](O3)(C)CC(=O)O)(C)CCCC2(C)C
InChI	1/C20H30O4/c1-17(2)8-5-9-19(4)15(17)7-6-14(13-21)20(19)11-10-18(3,24-20)12-16(22)23/h6,13,15H,5,7-12H2,1-4H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O4/c1-17(2)8-5-9-19(4)15(17)7-6-14(13-21)20(19)11-10-18(3,24-20)12-16(22)23/h6,13,15H,5,7-12H2,1-4H3,(H,22,23)/t15-,18-,19-,20+/m0/s1
AuxInfo	1/1/N:17,18,19,16,6,1,5,9,8,10,7,20,3,2,11,4,14,15,13,12,21,22,24,23/E:(1,2)(22,23)/F:17,18,19,16,6,1,5,9,8,10,7,20,3,2,11,4,14,15,13,12,21,24,22,23/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;;;s6;s6;s7;s5;s2s7;s8s11s12;s9s11;s10;s13;s14;s14;s15;s4s15;d3;d4;s12s15;s4;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:3.4768,-.0204,0;3.4826,.9866,0;5.0059,1.8481,0;2.4171,5.7856,0;2.6011,-.516,0;.0051,1.0055,0;3.4296,2.0899,0;.8736,1.5067,0;;3.1232,3.0475,0;1.7367,-.0102,0;2.6136,1.5024,0;1.7426,.9968,0;.8635,-.5043,0;2.1176,3.052,0;2.6077,.4953,0;1.9784,-1.8532,0;-.2697,-1.8379,0;.4074,3.4233,0;2.3082,4.7916,0;5.0148,2.848,0;3.3325,6.1883,0;1.8028,2.0971,0;1.6107,6.377,0;3.908,-.2735,0;5.4367,1.5942,0;2.9195,-.9015,0;2.2771,-.8968,0;-.4876,.9204,0;-.1651,1.4757,0;3.8873,2.2912,0;3.6777,1.6558,0;.5532,1.8905,0;1.1968,1.8882,0;-.1734,-.469,0;-.492,.0893,0;3.0732,3.545,0;3.6127,3.1493,0;1.3055,.2429,0;2.8585,.9279,0;2.357,.0627,0;3.0403,.2445,0;2.3638,-1.5347,0;1.593,-2.1717,0;2.2969,-2.2386,0;.1113,-2.1616,0;-.5935,-2.2189,0;-.6507,-1.5141,0;.3014,2.9347,0;-.0812,3.5294,0;.5135,3.9119,0;2.8052,4.7371,0;1.8112,4.846,0;1.6652,6.874,0;
Duplicates	ChEBI781
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI781.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI781.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI781.sdf