CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183915 (98660)

Formula C₂₄H₃₂O₇

MW 432.51

InChIKey XNSDIIWFWKXZBT-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 2.6446

PSA 113.43

MR 111.498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.42754

PM7_Total_Energy_ev -5447.27348

PM7_Electronic_Energy_ev -52088.61888

PM7_Dipole_Debye 5.76146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 391.63

PM7_COSMO_Volue_cubic_ang 517.78

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 9.724

PM7_Global_Hardness_ev 4.862

PM7_Global_Softness_ev 0.20567667626491157

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -1.2155

PM7_Electrophilicity_ev 2.58331386260798

OPENEYE_Name 3-[(1~{R},2~{S},9~{R},10~{R},11~{S},14~{R},15~{S},17~{R})-14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadec-6-en-14-yl]propanoic acid

SMILES C1=C2CC(C3C4CCC(C4(CC5C3(C2(CCC1=O)C)O5)C)(CCC(=O)O)O)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@]23[C@@H]1[C@@H]1CC[C@@]([C@@]1(C)C[C@H]3O2)(O)CCC(=O)O)C

InChI 1/C24H32O7/c1-21-7-4-14(25)10-13(21)11-15(20(28)30-3)19-16-5-8-23(29,9-6-18(26)27)22(16,2)12-17-24(19,21)31-17/h10,15-17,19,29H,4-9,11-12H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H32O7/c1-21-7-4-14(25)10-13(21)11-15(20(28)30-3)19-16-5-8-23(29,9-6-18(26)27)22(16,2)12-17-24(19,21)31-17/h10,15-17,19,29H,4-9,11-12H2,1-3H3,(H,26,27)/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1

AuxInfo 1/1/N:20,21,22,7,9,23,8,10,24,1,6,11,2,3,12,13,15,5,14,4,16,17,19,18,25,27,29,26,30,31,28/E:(26,27)/F:20,21,22,7,9,23,8,10,24,1,6,11,2,3,12,13,15,5,14,4,16,17,19,18,25,29,27,26,30,31,28/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s7;;s9;;s4s6;s9;s12s13;s11;s2s8;s11s13;s14s15s16;s10s17;s16;s17;;s5;s19s23;d3;d4;d5;s15s18;s5;s19;s4s22;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s30;/rC:.8683,-.5072,0;1.7464,-.0048,0;;4.4718,.1559,0;3.8495,6.2247,0;2.6108,-.5106,0;.0051,1.011,0;.8785,1.515,0;5.3097,1.1592,0;5.9088,1.9618,0;3.5103,2.9962,0;3.4865,-.015,0;4.3612,1.481,0;3.4864,.9897,0;2.6306,2.5057,0;1.7523,1.0022,0;4.3741,2.4824,0;2.6193,1.5004,0;5.3305,2.7795,0;.8831,.5078,0;3.5017,1.9936,0;4.7678,-1.5507,0;4.2445,5.306,0;4.6394,4.3873,0;-.8685,-.4956,0;4.8164,1.0946,0;4.4477,7.0261,0;1.7542,2.0129,0;2.8565,6.342,0;6.8571,3.635,0;5.1124,-.6119,0;.8661,-1.0072,0;2.9292,-.8961,0;2.2868,-.8914,0;-.4876,.9259,0;-.165,1.4812,0;.5581,1.8988,0;1.2017,1.8965,0;5.7394,.9036,0;5.1004,.7051,0;6.2846,2.2916,0;6.276,1.6225,0;3.1944,3.3838,0;3.8369,3.3748,0;3.6548,-.4858,0;4.7695,1.7696,0;3.0523,.7416,0;2.3863,2.942,0;.6359,.9424,0;1.1302,.0732,0;.4484,.2606,0;3.2573,2.4299,0;3.7461,1.5574,0;3.0655,1.7493,0;5.2371,-1.723,0;4.2984,-1.3784,0;4.5955,-2.02,0;4.7038,5.5034,0;3.7851,5.1085,0;4.18,4.1898,0;5.0987,4.5847,0;2.659,6.8014,0;6.8636,4.1349,0;

Duplicates ChEBI183915;ChEBI191040

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183915.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183915.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183915.sdf

Formula	C₂₄H₃₂O₇
MW	432.51
InChIKey	XNSDIIWFWKXZBT-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	2.6446
PSA	113.43
MR	111.498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.42754
PM7_Total_Energy_ev	-5447.27348
PM7_Electronic_Energy_ev	-52088.61888
PM7_Dipole_Debye	5.76146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	391.63
PM7_COSMO_Volue_cubic_ang	517.78
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	9.724
PM7_Global_Hardness_ev	4.862
PM7_Global_Softness_ev	0.20567667626491157
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-1.2155
PM7_Electrophilicity_ev	2.58331386260798
OPENEYE_Name	3-[(1~{R},2~{S},9~{R},10~{R},11~{S},14~{R},15~{S},17~{R})-14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadec-6-en-14-yl]propanoic acid
SMILES	C1=C2CC(C3C4CCC(C4(CC5C3(C2(CCC1=O)C)O5)C)(CCC(=O)O)O)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@]23[C@@H]1[C@@H]1CC[C@@]([C@@]1(C)C[C@H]3O2)(O)CCC(=O)O)C
InChI	1/C24H32O7/c1-21-7-4-14(25)10-13(21)11-15(20(28)30-3)19-16-5-8-23(29,9-6-18(26)27)22(16,2)12-17-24(19,21)31-17/h10,15-17,19,29H,4-9,11-12H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H32O7/c1-21-7-4-14(25)10-13(21)11-15(20(28)30-3)19-16-5-8-23(29,9-6-18(26)27)22(16,2)12-17-24(19,21)31-17/h10,15-17,19,29H,4-9,11-12H2,1-3H3,(H,26,27)/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
AuxInfo	1/1/N:20,21,22,7,9,23,8,10,24,1,6,11,2,3,12,13,15,5,14,4,16,17,19,18,25,27,29,26,30,31,28/E:(26,27)/F:20,21,22,7,9,23,8,10,24,1,6,11,2,3,12,13,15,5,14,4,16,17,19,18,25,29,27,26,30,31,28/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s7;;s9;;s4s6;s9;s12s13;s11;s2s8;s11s13;s14s15s16;s10s17;s16;s17;;s5;s19s23;d3;d4;d5;s15s18;s5;s19;s4s22;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s30;/rC:.8683,-.5072,0;1.7464,-.0048,0;;4.4718,.1559,0;3.8495,6.2247,0;2.6108,-.5106,0;.0051,1.011,0;.8785,1.515,0;5.3097,1.1592,0;5.9088,1.9618,0;3.5103,2.9962,0;3.4865,-.015,0;4.3612,1.481,0;3.4864,.9897,0;2.6306,2.5057,0;1.7523,1.0022,0;4.3741,2.4824,0;2.6193,1.5004,0;5.3305,2.7795,0;.8831,.5078,0;3.5017,1.9936,0;4.7678,-1.5507,0;4.2445,5.306,0;4.6394,4.3873,0;-.8685,-.4956,0;4.8164,1.0946,0;4.4477,7.0261,0;1.7542,2.0129,0;2.8565,6.342,0;6.8571,3.635,0;5.1124,-.6119,0;.8661,-1.0072,0;2.9292,-.8961,0;2.2868,-.8914,0;-.4876,.9259,0;-.165,1.4812,0;.5581,1.8988,0;1.2017,1.8965,0;5.7394,.9036,0;5.1004,.7051,0;6.2846,2.2916,0;6.276,1.6225,0;3.1944,3.3838,0;3.8369,3.3748,0;3.6548,-.4858,0;4.7695,1.7696,0;3.0523,.7416,0;2.3863,2.942,0;.6359,.9424,0;1.1302,.0732,0;.4484,.2606,0;3.2573,2.4299,0;3.7461,1.5574,0;3.0655,1.7493,0;5.2371,-1.723,0;4.2984,-1.3784,0;4.5955,-2.02,0;4.7038,5.5034,0;3.7851,5.1085,0;4.18,4.1898,0;5.0987,4.5847,0;2.659,6.8014,0;6.8636,4.1349,0;
Duplicates	ChEBI183915;ChEBI191040
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183915.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183915.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183915.sdf