CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2750 (809)

Formula C₁₉H₂₂O₆

MW 346.38

InChIKey JTZFSLGTRUNHFY-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP 1.0271

PSA 104.06

MR 86.8274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.39032

PM7_Total_Energy_ev -4402.65339

PM7_Electronic_Energy_ev -37971.53906

PM7_Dipole_Debye 1.73198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev 0.383

PM7_COSMO_Area_square_ang 305.88

PM7_COSMO_Volue_cubic_ang 392.86

PM7_Electron_Affinity_ev -0.383

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 10.371

PM7_Global_Hardness_ev 5.1855

PM7_Global_Softness_ev 0.19284543438434096

PM7_Chemical_Potential_ev -4.8025

PM7_Electronigativity_ev 4.8025

PM7_Back_Donation_Energy_ev -1.296375

PM7_Electrophilicity_ev 2.2238941519622024

OPENEYE_Name (1~{S},2~{R},3~{S},5~{R},8~{S},9~{R},10~{S},11~{S})-3,11-dihydroxy-10-methyl-4-methylene-15-oxo-14-oxapentacyclo[8.3.2.2^{2,5}.0^{1,9}.0^{2,7}]heptadec-6-ene-8-carboxylic acid

SMILES C1=C2C(C3C4(C(=O)OC3(C25CCC1C(=C)C5O)CCC4O)C)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1C2=C[C@H]3CC[C@]2([C@@]24[C@H]1[C@@](C)([C@@H](O)CC2)C(=O)O4)[C@H](C3=C)O

InChI 1/C19H22O6/c1-8-9-3-5-18(14(8)21)10(7-9)12(15(22)23)13-17(2)11(20)4-6-19(13,18)25-16(17)24/h7,9,11-14,20-21H,1,3-6H2,2H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H22O6/c1-8-9-3-5-18(14(8)21)10(7-9)12(15(22)23)13-17(2)11(20)4-6-19(13,18)25-16(17)24/h7,9,11-14,20-21H,1,3-6H2,2H3,(H,22,23)/t9-,11+,12-,13-,14+,17-,18-,19+/m1/s1

AuxInfo 1/1/N:5,19,7,8,9,10,1,3,11,2,15,12,14,13,6,4,17,16,18,25,24,21,23,20,22/E:(22,23)/F:5,19,7,8,9,10,1,3,11,2,15,12,14,13,6,4,17,16,18,25,24,23,21,20,22/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;;s7;s8;s1s3s7;s2s6;s3;s12;s8;s2s9s13;s4s14s15;s10s14s16;s17;d4;d6;s4s18;s6;s13;s15;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s23;s24;s25;/rC:;-.5,-.866,0;-.8843,-3.3468,0;-3.2007,-2.0685,0;.0938,-3.1389,0;-1.6611,.6665,0;-1.2444,-1.6526,0;-.2444,-.5822,0;-1.9135,-.9095,0;-1.2226,-.3743,0;-1.5534,-2.6037,0;-1.4781,-1.0739,0;-1.1933,-4.2979,0;-1.5827,-2.0685,0;.0646,-1.5332,0;-2.8917,-1.1174,0;-2.3917,-2.6562,0;-1.8917,-1.1174,0;-3.9072,-3.5312,0;-4.1518,-2.3775,0;-.8521,1.2543,0;-2.8917,-1.1174,0;-2.5746,1.0732,0;-.203,-4.4371,0;1.6098,-.7117,0;-.25,.433,0;.2484,-2.6634,0;.4284,-3.5105,0;-.9366,-1.2586,0;-.8029,-1.8874,0;-.227,-.0825,0;.2507,-.5126,0;-2.1008,-.4459,0;-1.4895,-.6445,0;-1.6466,-.1093,0;-1.0353,.0893,0;-1.0644,-2.4997,0;-1.9781,-1.0739,0;-1.1759,-4.7976,0;-2.0157,-1.8185,0;.3724,-1.9272,0;-3.6572,-3.9643,0;-4.1572,-3.0982,0;-4.3402,-3.7812,0;-2.6269,1.5705,0;-.0157,-4.9007,0;2.0338,-.9766,0;

Duplicates ChEBI2750

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2750.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2750.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2750.sdf

Formula	C₁₉H₂₂O₆
MW	346.38
InChIKey	JTZFSLGTRUNHFY-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	1.0271
PSA	104.06
MR	86.8274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.39032
PM7_Total_Energy_ev	-4402.65339
PM7_Electronic_Energy_ev	-37971.53906
PM7_Dipole_Debye	1.73198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	0.383
PM7_COSMO_Area_square_ang	305.88
PM7_COSMO_Volue_cubic_ang	392.86
PM7_Electron_Affinity_ev	-0.383
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	10.371
PM7_Global_Hardness_ev	5.1855
PM7_Global_Softness_ev	0.19284543438434096
PM7_Chemical_Potential_ev	-4.8025
PM7_Electronigativity_ev	4.8025
PM7_Back_Donation_Energy_ev	-1.296375
PM7_Electrophilicity_ev	2.2238941519622024
OPENEYE_Name	(1~{S},2~{R},3~{S},5~{R},8~{S},9~{R},10~{S},11~{S})-3,11-dihydroxy-10-methyl-4-methylene-15-oxo-14-oxapentacyclo[8.3.2.2^{2,5}.0^{1,9}.0^{2,7}]heptadec-6-ene-8-carboxylic acid
SMILES	C1=C2C(C3C4(C(=O)OC3(C25CCC1C(=C)C5O)CCC4O)C)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1C2=C[C@H]3CC[C@]2([C@@]24[C@H]1[C@@](C)([C@@H](O)CC2)C(=O)O4)[C@H](C3=C)O
InChI	1/C19H22O6/c1-8-9-3-5-18(14(8)21)10(7-9)12(15(22)23)13-17(2)11(20)4-6-19(13,18)25-16(17)24/h7,9,11-14,20-21H,1,3-6H2,2H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H22O6/c1-8-9-3-5-18(14(8)21)10(7-9)12(15(22)23)13-17(2)11(20)4-6-19(13,18)25-16(17)24/h7,9,11-14,20-21H,1,3-6H2,2H3,(H,22,23)/t9-,11+,12-,13-,14+,17-,18-,19+/m1/s1
AuxInfo	1/1/N:5,19,7,8,9,10,1,3,11,2,15,12,14,13,6,4,17,16,18,25,24,21,23,20,22/E:(22,23)/F:5,19,7,8,9,10,1,3,11,2,15,12,14,13,6,4,17,16,18,25,24,23,21,20,22/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;;s7;s8;s1s3s7;s2s6;s3;s12;s8;s2s9s13;s4s14s15;s10s14s16;s17;d4;d6;s4s18;s6;s13;s15;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s23;s24;s25;/rC:;-.5,-.866,0;-.8843,-3.3468,0;-3.2007,-2.0685,0;.0938,-3.1389,0;-1.6611,.6665,0;-1.2444,-1.6526,0;-.2444,-.5822,0;-1.9135,-.9095,0;-1.2226,-.3743,0;-1.5534,-2.6037,0;-1.4781,-1.0739,0;-1.1933,-4.2979,0;-1.5827,-2.0685,0;.0646,-1.5332,0;-2.8917,-1.1174,0;-2.3917,-2.6562,0;-1.8917,-1.1174,0;-3.9072,-3.5312,0;-4.1518,-2.3775,0;-.8521,1.2543,0;-2.8917,-1.1174,0;-2.5746,1.0732,0;-.203,-4.4371,0;1.6098,-.7117,0;-.25,.433,0;.2484,-2.6634,0;.4284,-3.5105,0;-.9366,-1.2586,0;-.8029,-1.8874,0;-.227,-.0825,0;.2507,-.5126,0;-2.1008,-.4459,0;-1.4895,-.6445,0;-1.6466,-.1093,0;-1.0353,.0893,0;-1.0644,-2.4997,0;-1.9781,-1.0739,0;-1.1759,-4.7976,0;-2.0157,-1.8185,0;.3724,-1.9272,0;-3.6572,-3.9643,0;-4.1572,-3.0982,0;-4.3402,-3.7812,0;-2.6269,1.5705,0;-.0157,-4.9007,0;2.0338,-.9766,0;
Duplicates	ChEBI2750
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2750.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2750.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2750.sdf