CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29600 (8723)

Formula C₁₉H₂₂O₅

MW 330.38

InChIKey JBJGOHHQQSPYTO-NPQUBYNZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 2.6697

PSA 91.67

MR 87.2666

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.2025

PM7_Total_Energy_ev -4107.89173

PM7_Electronic_Energy_ev -34429.95237

PM7_Dipole_Debye 2.35063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 304.17

PM7_COSMO_Volue_cubic_ang 390.78

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 9.608

PM7_Global_Hardness_ev 4.804

PM7_Global_Softness_ev 0.20815986677768525

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -1.201

PM7_Electrophilicity_ev 2.7379934429641963

OPENEYE_Name (1~{R},2~{S},3~{S},4~{R},9~{R},12~{R})-4-methyl-13-methylene-6-oxo-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadec-7-ene-2,4-dicarboxylic acid

SMILES C1=C2C3CCC4C(=C)CC3(C4)C(C2C(CC1=O)(C(=O)O)C)C(=O)O

Canonical_SMILES O=C1C=C2[C@@H]3CC[C@@H]4C[C@@]3([C@H]([C@@H]2[C@](C1)(C)C(=O)O)C(=O)O)CC4=C

InChI 1/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t10-,13+,14-,15-,18-,19+/m1/s1

AuxInfo 1/1/N:5,19,11,10,1,9,12,8,4,15,3,2,13,14,16,6,7,17,18,20,21,23,22,24/E:(21,22)(23,24)/F:5,19,11,10,1,9,12,8,4,15,3,2,13,14,16,6,7,17,18,20,23,21,24,22/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s3;s4;;s10;;s2s10;s2;s4s11s12;s6s14;s7s8s14;s9s12s13s16;s17;d3;d6;d7;s6;s7;s1;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s23;s24;/rC:.7159,1.5957,0;-.2034,2.0024,0;.8171,.5907,0;-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;-1.9154,.4876,0;;-2.4689,3.333,0;-.0174,3.8317,0;-.5155,4.6988,0;-.9204,3.7714,0;-.5155,2.9629,0;-1.0205,1.4119,0;-1.5201,4.6988,0;-1.8377,2.0022,0;-.9181,.4145,0;-1.5256,2.9629,0;-1.3487,-1.2817,0;1.7293,.1809,0;-2.2083,-.3801,0;-2.3508,1.3878,0;-3.7099,.4832,0;-2.4774,-.3396,0;1.1207,1.8892,0;-3.7383,4.6924,0;-3.2457,5.4047,0;.3585,-.3485,0;-.2814,-.4133,0;-2.593,2.8487,0;-2.9648,3.3968,0;.3658,4.1529,0;.366,3.5108,0;-.602,5.1913,0;-.0454,4.8691,0;-.5354,4.0905,0;-.5582,3.4267,0;-.0182,2.9114,0;-.5642,1.2074,0;-1.611,5.1905,0;-2.2947,2.2051,0;-.8641,-1.4047,0;-1.8333,-1.1587,0;-1.4717,-1.7663,0;-3.9591,.0497,0;-2.976,-.303,0;

Duplicates ChEBI29600

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29600.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29600.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29600.sdf

Formula	C₁₉H₂₂O₅
MW	330.38
InChIKey	JBJGOHHQQSPYTO-NPQUBYNZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	2.6697
PSA	91.67
MR	87.2666
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.2025
PM7_Total_Energy_ev	-4107.89173
PM7_Electronic_Energy_ev	-34429.95237
PM7_Dipole_Debye	2.35063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	304.17
PM7_COSMO_Volue_cubic_ang	390.78
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	9.608
PM7_Global_Hardness_ev	4.804
PM7_Global_Softness_ev	0.20815986677768525
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-1.201
PM7_Electrophilicity_ev	2.7379934429641963
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{R},9~{R},12~{R})-4-methyl-13-methylene-6-oxo-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadec-7-ene-2,4-dicarboxylic acid
SMILES	C1=C2C3CCC4C(=C)CC3(C4)C(C2C(CC1=O)(C(=O)O)C)C(=O)O
Canonical_SMILES	O=C1C=C2[C@@H]3CC[C@@H]4C[C@@]3([C@H]([C@@H]2[C@](C1)(C)C(=O)O)C(=O)O)CC4=C
InChI	1/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t10-,13+,14-,15-,18-,19+/m1/s1
AuxInfo	1/1/N:5,19,11,10,1,9,12,8,4,15,3,2,13,14,16,6,7,17,18,20,21,23,22,24/E:(21,22)(23,24)/F:5,19,11,10,1,9,12,8,4,15,3,2,13,14,16,6,7,17,18,20,23,21,24,22/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s3;s4;;s10;;s2s10;s2;s4s11s12;s6s14;s7s8s14;s9s12s13s16;s17;d3;d6;d7;s6;s7;s1;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s23;s24;/rC:.7159,1.5957,0;-.2034,2.0024,0;.8171,.5907,0;-2.4639,4.3375,0;-3.2864,4.9063,0;-2.7099,.485,0;-1.9154,.4876,0;;-2.4689,3.333,0;-.0174,3.8317,0;-.5155,4.6988,0;-.9204,3.7714,0;-.5155,2.9629,0;-1.0205,1.4119,0;-1.5201,4.6988,0;-1.8377,2.0022,0;-.9181,.4145,0;-1.5256,2.9629,0;-1.3487,-1.2817,0;1.7293,.1809,0;-2.2083,-.3801,0;-2.3508,1.3878,0;-3.7099,.4832,0;-2.4774,-.3396,0;1.1207,1.8892,0;-3.7383,4.6924,0;-3.2457,5.4047,0;.3585,-.3485,0;-.2814,-.4133,0;-2.593,2.8487,0;-2.9648,3.3968,0;.3658,4.1529,0;.366,3.5108,0;-.602,5.1913,0;-.0454,4.8691,0;-.5354,4.0905,0;-.5582,3.4267,0;-.0182,2.9114,0;-.5642,1.2074,0;-1.611,5.1905,0;-2.2947,2.2051,0;-.8641,-1.4047,0;-1.8333,-1.1587,0;-1.4717,-1.7663,0;-3.9591,.0497,0;-2.976,-.303,0;
Duplicates	ChEBI29600
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29600.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29600.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29600.sdf