CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5180 (2200)

Formula C₂₄H₁₄O₁₁

MW 478.37

InChIKey RGNBIKVVGUORSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.98

logP 5.2155

PSA 182.44

MR 120.987

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.43155

PM7_Total_Energy_ev -6382.58692

PM7_Electronic_Energy_ev -52780.56102

PM7_Dipole_Debye 3.12607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 414.94

PM7_COSMO_Volue_cubic_ang 485.47

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -4.635

PM7_Electronigativity_ev 4.635

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 2.8097338477635363

OPENEYE_Name 19-(3,5-dihydroxyphenoxy)-10,14,21-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-2,5,7,16,18-pentol

SMILES c1c2c(c3c(o2)cc(cc3O)O)c(c4c1Oc5c(c(c(cc5O)O)Oc6cc(cc(c6)O)O)O4)O

Canonical_SMILES Oc1cc(cc(c1)O)Oc1c(O)cc(c2c1Oc1c(O2)cc2c(c1O)c1c(O)cc(cc1o2)O)O

InChI 1/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31H

InChI_3D 1S/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31H

AuxInfo 1/0/N:4,5,6,3,2,7,1,17,18,16,19,20,22,21,11,10,12,9,8,23,24,14,13,15,29,30,28,31,33,32,34,35,25,26,27/E:(2,3)(8,9)(25,26)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHH/rB:;;;;;;;s8;d1s8;d2s9;s1;d12;;d14;s2d3;d4s5;s4d6;d5s6;s3d9;d7s14;s7;d8s13;s15d22;s10s11;s12s14;s13s15;s16;s17;s18;s20;s21;s22;s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s28;s29;s30;s31;s32;s33;s34;/rC:4.3351,.5212,0;7.8183,.5398,0;8.6956,-.9655,0;-2.382,-4.3959,0;-1.5179,-2.8912,0;-.6469,-4.3918,0;;5.215,-.9827,0;6.9552,-.9706,0;5.2101,.0274,0;6.954,.0355,0;3.47,.0129,0;3.4744,-.9959,0;1.7355,.0045,0;1.7365,-1.001,0;8.6896,.0444,0;-2.3872,-3.3958,0;-1.5162,-4.8964,0;-.6433,-3.3866,0;7.8257,-1.4704,0;.8657,.502,0;-.0014,-1.006,0;4.3488,-1.4943,0;.8679,-1.5081,0;6.0769,.5421,0;2.5995,.508,0;2.6063,-1.5007,0;9.5525,.5498,0;-3.2551,-2.8991,0;-1.5154,-5.8964,0;7.828,-2.4704,0;.8627,1.502,0;-.8678,-1.5053,0;4.3565,-2.4943,0;.8702,-2.5081,0;4.3307,1.0212,0;7.8155,1.0398,0;9.1296,-1.2137,0;-2.8144,-4.6469,0;-1.5205,-2.3912,0;-.214,-4.642,0;-.4331,.2499,0;9.5493,1.0498,0;-3.6872,-3.1508,0;-1.0821,-6.146,0;8.2616,-2.7194,0;.429,1.7507,0;-1.3006,-1.255,0;4.7914,-2.7409,0;

Duplicates ChEBI5180

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5180.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5180.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5180.sdf

Formula	C₂₄H₁₄O₁₁
MW	478.37
InChIKey	RGNBIKVVGUORSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.98
logP	5.2155
PSA	182.44
MR	120.987
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.43155
PM7_Total_Energy_ev	-6382.58692
PM7_Electronic_Energy_ev	-52780.56102
PM7_Dipole_Debye	3.12607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	414.94
PM7_COSMO_Volue_cubic_ang	485.47
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-4.635
PM7_Electronigativity_ev	4.635
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	2.8097338477635363
OPENEYE_Name	19-(3,5-dihydroxyphenoxy)-10,14,21-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-2,5,7,16,18-pentol
SMILES	c1c2c(c3c(o2)cc(cc3O)O)c(c4c1Oc5c(c(c(cc5O)O)Oc6cc(cc(c6)O)O)O4)O
Canonical_SMILES	Oc1cc(cc(c1)O)Oc1c(O)cc(c2c1Oc1c(O2)cc2c(c1O)c1c(O)cc(cc1o2)O)O
InChI	1/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31H
InChI_3D	1S/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31H
AuxInfo	1/0/N:4,5,6,3,2,7,1,17,18,16,19,20,22,21,11,10,12,9,8,23,24,14,13,15,29,30,28,31,33,32,34,35,25,26,27/E:(2,3)(8,9)(25,26)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHH/rB:;;;;;;;s8;d1s8;d2s9;s1;d12;;d14;s2d3;d4s5;s4d6;d5s6;s3d9;d7s14;s7;d8s13;s15d22;s10s11;s12s14;s13s15;s16;s17;s18;s20;s21;s22;s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s28;s29;s30;s31;s32;s33;s34;/rC:4.3351,.5212,0;7.8183,.5398,0;8.6956,-.9655,0;-2.382,-4.3959,0;-1.5179,-2.8912,0;-.6469,-4.3918,0;;5.215,-.9827,0;6.9552,-.9706,0;5.2101,.0274,0;6.954,.0355,0;3.47,.0129,0;3.4744,-.9959,0;1.7355,.0045,0;1.7365,-1.001,0;8.6896,.0444,0;-2.3872,-3.3958,0;-1.5162,-4.8964,0;-.6433,-3.3866,0;7.8257,-1.4704,0;.8657,.502,0;-.0014,-1.006,0;4.3488,-1.4943,0;.8679,-1.5081,0;6.0769,.5421,0;2.5995,.508,0;2.6063,-1.5007,0;9.5525,.5498,0;-3.2551,-2.8991,0;-1.5154,-5.8964,0;7.828,-2.4704,0;.8627,1.502,0;-.8678,-1.5053,0;4.3565,-2.4943,0;.8702,-2.5081,0;4.3307,1.0212,0;7.8155,1.0398,0;9.1296,-1.2137,0;-2.8144,-4.6469,0;-1.5205,-2.3912,0;-.214,-4.642,0;-.4331,.2499,0;9.5493,1.0498,0;-3.6872,-3.1508,0;-1.0821,-6.146,0;8.2616,-2.7194,0;.429,1.7507,0;-1.3006,-1.255,0;4.7914,-2.7409,0;
Duplicates	ChEBI5180
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5180.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5180.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5180.sdf