CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188973 (103251)

Formula C₂₁H₁₈O₅

MW 350.37

InChIKey XBKLVCYSINXGAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.4318

PSA 68.9

MR 96.6628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.76772

PM7_Total_Energy_ev -4297.84862

PM7_Electronic_Energy_ev -34127.5633

PM7_Dipole_Debye 4.4672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 341.27

PM7_COSMO_Volue_cubic_ang 398.22

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -5.31

PM7_Electronigativity_ev 5.31

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 3.259664739884393

OPENEYE_Name (12~{S},15~{R},16~{R})-15-hydroxy-14,14-dimethyl-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1(10),2(7),4,8-tetraen-6-one

SMILES c1ccc(cc1)c2cc(=O)c3ccc4c(c3o2)C5C(C(OC5O4)(C)C)O

Canonical_SMILES O[C@@H]1[C@@H]2[C@H](OC1(C)C)Oc1c2c2oc(cc(=O)c2cc1)c1ccccc1

InChI 1/C21H18O5/c1-21(2)19(23)17-16-14(25-20(17)26-21)9-8-12-13(22)10-15(24-18(12)16)11-6-4-3-5-7-11/h3-10,17,19-20,23H,1-2H3

InChI_3D 1S/C21H18O5/c1-21(2)19(23)17-16-14(25-20(17)26-21)9-8-12-13(22)10-15(24-18(12)16)11-6-4-3-5-7-11/h3-10,17,19-20,23H,1-2H3/t17-,19-,20+/m1/s1

AuxInfo 1/0/N:20,21,1,2,3,4,5,6,7,13,8,9,15,11,14,10,16,12,17,18,19,22,26,23,24,25/E:(1,2)(4,5)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8d13;s9s13;s10;s16;s16;s17;s19;s19;d15;s12s14;s11s18;s18s19;s17;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s18;s20;s20;s20;s21;s21;s21;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,6.0104,0;-.866,6.5104,0;0,2.0104,0;0,5.0104,0;-1.7321,5.0104,0;-1.7321,6.0104,0;-.866,4.5104,0;.866,3.5104,0;0,3.0104,0;.866,4.5104,0;-2.6831,4.7014,0;-3.2709,3.8924,0;-3.2709,5.5104,0;-4.2219,4.2014,0;-4.5858,2.4896,0;-5.2165,4.3059,0;1.7321,5.0104,0;-.866,3.5104,0;-2.6831,6.3194,0;-4.222,5.2014,0;-2.4049,3.3924,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,6.2604,0;-.866,7.0104,0;1.299,3.2604,0;-2.3892,4.2969,0;-3.4743,3.4356,0;-3.5648,5.9149,0;-4.0967,2.3857,0;-5.0749,2.5936,0;-4.6898,2.0006,0;-5.2687,3.8086,0;-5.1642,4.8032,0;-5.7137,4.3582,0;-2.4049,2.8924,0;

Duplicates ChEBI188973

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188973.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188973.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188973.sdf

Formula	C₂₁H₁₈O₅
MW	350.37
InChIKey	XBKLVCYSINXGAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.4318
PSA	68.9
MR	96.6628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.76772
PM7_Total_Energy_ev	-4297.84862
PM7_Electronic_Energy_ev	-34127.5633
PM7_Dipole_Debye	4.4672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	341.27
PM7_COSMO_Volue_cubic_ang	398.22
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-5.31
PM7_Electronigativity_ev	5.31
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	3.259664739884393
OPENEYE_Name	(12~{S},15~{R},16~{R})-15-hydroxy-14,14-dimethyl-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1(10),2(7),4,8-tetraen-6-one
SMILES	c1ccc(cc1)c2cc(=O)c3ccc4c(c3o2)C5C(C(OC5O4)(C)C)O
Canonical_SMILES	O[C@@H]1[C@@H]2[C@H](OC1(C)C)Oc1c2c2oc(cc(=O)c2cc1)c1ccccc1
InChI	1/C21H18O5/c1-21(2)19(23)17-16-14(25-20(17)26-21)9-8-12-13(22)10-15(24-18(12)16)11-6-4-3-5-7-11/h3-10,17,19-20,23H,1-2H3
InChI_3D	1S/C21H18O5/c1-21(2)19(23)17-16-14(25-20(17)26-21)9-8-12-13(22)10-15(24-18(12)16)11-6-4-3-5-7-11/h3-10,17,19-20,23H,1-2H3/t17-,19-,20+/m1/s1
AuxInfo	1/0/N:20,21,1,2,3,4,5,6,7,13,8,9,15,11,14,10,16,12,17,18,19,22,26,23,24,25/E:(1,2)(4,5)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8d13;s9s13;s10;s16;s16;s17;s19;s19;d15;s12s14;s11s18;s18s19;s17;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s18;s20;s20;s20;s21;s21;s21;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,6.0104,0;-.866,6.5104,0;0,2.0104,0;0,5.0104,0;-1.7321,5.0104,0;-1.7321,6.0104,0;-.866,4.5104,0;.866,3.5104,0;0,3.0104,0;.866,4.5104,0;-2.6831,4.7014,0;-3.2709,3.8924,0;-3.2709,5.5104,0;-4.2219,4.2014,0;-4.5858,2.4896,0;-5.2165,4.3059,0;1.7321,5.0104,0;-.866,3.5104,0;-2.6831,6.3194,0;-4.222,5.2014,0;-2.4049,3.3924,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,6.2604,0;-.866,7.0104,0;1.299,3.2604,0;-2.3892,4.2969,0;-3.4743,3.4356,0;-3.5648,5.9149,0;-4.0967,2.3857,0;-5.0749,2.5936,0;-4.6898,2.0006,0;-5.2687,3.8086,0;-5.1642,4.8032,0;-5.7137,4.3582,0;-2.4049,2.8924,0;
Duplicates	ChEBI188973
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188973.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188973.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188973.sdf