CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7732 (3452)

Formula C₂₃H₁₆O₅

MW 372.38

InChIKey DBGJQYIYUBGFLT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 4.3713

PSA 86.99

MR 102.71

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.41199

PM7_Total_Energy_ev -4517.38614

PM7_Electronic_Energy_ev -36774.73845

PM7_Dipole_Debye 1.65247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 339.34

PM7_COSMO_Volue_cubic_ang 401.12

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 7.863

PM7_Global_Hardness_ev 3.9315

PM7_Global_Softness_ev 0.2543558438255119

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -0.982875

PM7_Electrophilicity_ev 2.961395173597863

OPENEYE_Name (1~{R},15~{S},23~{S})-4,9,11-trihydroxy-22-oxahexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{16,21}]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one

SMILES c1ccc2c(c1)C3CC(=O)c4c5c(c(cc4O)O)-c6ccc(cc6C(C53)O2)O

Canonical_SMILES Oc1ccc2c(c1)[C@@H]1Oc3ccccc3[C@@H]3[C@H]1c1c2c(O)cc(c1C(=O)C3)O

InChI 1/C23H16O5/c24-10-5-6-12-14(7-10)23-20-13(11-3-1-2-4-18(11)28-23)8-15(25)21-17(27)9-16(26)19(12)22(20)21/h1-7,9,13,20,23-24,26-27H,8H2

InChI_3D 1S/C23H16O5/c24-10-5-6-12-14(7-10)23-20-13(11-3-1-2-4-18(11)28-23)8-15(25)21-17(27)9-16(26)19(12)22(20)21/h1-7,9,13,20,23-24,26-27H,8H2/t13-,20+,23+/m1/s1

AuxInfo 1/0/N:1,2,4,5,6,3,7,20,8,16,12,9,21,13,19,17,18,15,10,22,11,14,23,26,24,27,28,25/rA:44cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;s9;;d4;s7d9;d10s11;d5s12;s6d7;d8s10;s8d11;s11;s19;s12s20;s14s21;s13s22;d19;s15s23;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s22;s23;s26;s27;s28;/rC:.0015,1.0144,0;;6.1413,-.4788,0;.8742,1.5205,0;.8765,-.5062,0;6.1494,-1.4898,0;4.3902,-1.5014,0;6.1163,2.5644,0;5.2642,.0209,0;5.2531,1.0394,0;4.3666,2.5454,0;1.7514,1.0189,0;4.3865,-.4888,0;4.3724,1.5399,0;1.7524,.005,0;5.2707,-2.0057,0;6.1242,1.5518,0;5.2297,3.0625,0;3.4944,3.0408,0;2.6273,2.5323,0;2.638,1.5231,0;3.5109,1.032,0;3.5046,.0102,0;3.4875,4.0408,0;2.6294,-.4988,0;5.2761,-3.0057,0;6.9942,1.0587,0;5.2157,4.0624,0;-.4316,1.2643,0;-.4332,-.2497,0;6.5726,-.2258,0;.8727,2.0205,0;.8776,-1.0062,0;6.5843,-1.7365,0;3.9581,-1.7529,0;6.5469,2.8186,0;2.1357,2.4409,0;2.4525,3.0008,0;2.6392,1.0231,0;3.5058,1.532,0;3.5076,-.4898,0;5.7104,-3.2534,0;7.4252,1.3121,0;4.7793,4.3063,0;

Duplicates ChEBI7732

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7732.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7732.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7732.sdf

Formula	C₂₃H₁₆O₅
MW	372.38
InChIKey	DBGJQYIYUBGFLT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	4.3713
PSA	86.99
MR	102.71
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.41199
PM7_Total_Energy_ev	-4517.38614
PM7_Electronic_Energy_ev	-36774.73845
PM7_Dipole_Debye	1.65247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	339.34
PM7_COSMO_Volue_cubic_ang	401.12
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	7.863
PM7_Global_Hardness_ev	3.9315
PM7_Global_Softness_ev	0.2543558438255119
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-0.982875
PM7_Electrophilicity_ev	2.961395173597863
OPENEYE_Name	(1~{R},15~{S},23~{S})-4,9,11-trihydroxy-22-oxahexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{16,21}]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one
SMILES	c1ccc2c(c1)C3CC(=O)c4c5c(c(cc4O)O)-c6ccc(cc6C(C53)O2)O
Canonical_SMILES	Oc1ccc2c(c1)[C@@H]1Oc3ccccc3[C@@H]3[C@H]1c1c2c(O)cc(c1C(=O)C3)O
InChI	1/C23H16O5/c24-10-5-6-12-14(7-10)23-20-13(11-3-1-2-4-18(11)28-23)8-15(25)21-17(27)9-16(26)19(12)22(20)21/h1-7,9,13,20,23-24,26-27H,8H2
InChI_3D	1S/C23H16O5/c24-10-5-6-12-14(7-10)23-20-13(11-3-1-2-4-18(11)28-23)8-15(25)21-17(27)9-16(26)19(12)22(20)21/h1-7,9,13,20,23-24,26-27H,8H2/t13-,20+,23+/m1/s1
AuxInfo	1/0/N:1,2,4,5,6,3,7,20,8,16,12,9,21,13,19,17,18,15,10,22,11,14,23,26,24,27,28,25/rA:44cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;s9;;d4;s7d9;d10s11;d5s12;s6d7;d8s10;s8d11;s11;s19;s12s20;s14s21;s13s22;d19;s15s23;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s22;s23;s26;s27;s28;/rC:.0015,1.0144,0;;6.1413,-.4788,0;.8742,1.5205,0;.8765,-.5062,0;6.1494,-1.4898,0;4.3902,-1.5014,0;6.1163,2.5644,0;5.2642,.0209,0;5.2531,1.0394,0;4.3666,2.5454,0;1.7514,1.0189,0;4.3865,-.4888,0;4.3724,1.5399,0;1.7524,.005,0;5.2707,-2.0057,0;6.1242,1.5518,0;5.2297,3.0625,0;3.4944,3.0408,0;2.6273,2.5323,0;2.638,1.5231,0;3.5109,1.032,0;3.5046,.0102,0;3.4875,4.0408,0;2.6294,-.4988,0;5.2761,-3.0057,0;6.9942,1.0587,0;5.2157,4.0624,0;-.4316,1.2643,0;-.4332,-.2497,0;6.5726,-.2258,0;.8727,2.0205,0;.8776,-1.0062,0;6.5843,-1.7365,0;3.9581,-1.7529,0;6.5469,2.8186,0;2.1357,2.4409,0;2.4525,3.0008,0;2.6392,1.0231,0;3.5058,1.532,0;3.5076,-.4898,0;5.7104,-3.2534,0;7.4252,1.3121,0;4.7793,4.3063,0;
Duplicates	ChEBI7732
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7732.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7732.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7732.sdf