CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191549_s0_t1 (105339)

Formula C₁₈H₁₁O₇

MW 339.28

InChIKey OJXBXRIRCHRTTL-KFVKDQGDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 0.8739

PSA 125.04

MR 86.4426

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.95781

PM7_Total_Energy_ev -4426.88126

PM7_Electronic_Energy_ev -31680.71978

PM7_Dipole_Debye 14.7622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.523

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 305.43

PM7_COSMO_Volue_cubic_ang 352.18

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 5.523

PM7_Energy_Gap_ev 5.429

PM7_Global_Hardness_ev 2.7145

PM7_Global_Softness_ev 0.3683919690550746

PM7_Chemical_Potential_ev -2.8085

PM7_Electronigativity_ev 2.8085

PM7_Back_Donation_Energy_ev -0.678625

PM7_Electrophilicity_ev 1.4528775557192852

OPENEYE_Name (11~{S},12~{R})-11,17-dihydroxy-4,5-dioxo-2-oxatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(17),3(8),6,9,14(18),15-hexaene-12-carboxylate

SMILES c1cc(=O)c(=O)c2=c1cc3c4c(ccc(c4o2)O)CC(C3O)C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1Cc2ccc(c3c2c([C@H]1O)cc1=c(o3)c(=O)c(=O)cc1)O

InChI 1/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,14,20-21H,5H2,(H,23,24)/p-1/fC18H11O7/q-1

InChI_3D 1S/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,14,20-21H,5H2,(H,23,24)/t10-,14-/m1/s1

AuxInfo 1/1/N:2,1,3,4,17,13,7,5,14,18,11,10,6,15,12,8,9,16,23,22,19,24,20,25,21/E:(23,24)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCCOOOOOOO-HHHHHHHHHHH/rB:;d1;d2;s1;;s2d6;d5;s6;s4d9;s3;s8s11;s5;s6d13;s14;;s7;s15s16s17;s15;d16;s8s9;s10;d11;d12;s16;s1;s2;s3;s4;s13;s15;s17;s17;s18;s19;s22;/rC:;4.8744,.7917,0;-.5,-.866,0;4.9491,-.2055,0;1,0,0;3.1472,.6623,0;3.9734,1.2256,0;1.5,-.866,0;3.2219,-.3349,0;4.1229,-.7688,0;0,-1.7321,0;1,-1.7321,0;1.3653,.9309,0;2.3209,1.2256,0;2.1715,2.0934,0;1.7758,3.9095,0;3.8987,2.2228,0;2.9977,2.6567,0;.4756,1.6616,0;2.0466,4.8721,0;2.4888,-1.0151,0;4.1976,-1.766,0;-.5,-2.5981,0;1.5,-2.5981,0;.8067,3.6627,0;-.25,.433,0;5.2875,1.0734,0;-1,-.866,0;5.3996,-.4224,0;1.0253,1.2974,0;1.9658,2.5491,0;4.0341,2.7041,0;4.3962,2.173,0;3.2896,3.0627,0;.1265,2.0195,0;4.6481,-1.9829,0;

Duplicates ChEBI191549_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191549_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191549_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191549_s0_t1.sdf

Formula	C₁₈H₁₁O₇
MW	339.28
InChIKey	OJXBXRIRCHRTTL-KFVKDQGDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	0.8739
PSA	125.04
MR	86.4426
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.95781
PM7_Total_Energy_ev	-4426.88126
PM7_Electronic_Energy_ev	-31680.71978
PM7_Dipole_Debye	14.7622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.523
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	305.43
PM7_COSMO_Volue_cubic_ang	352.18
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	5.523
PM7_Energy_Gap_ev	5.429
PM7_Global_Hardness_ev	2.7145
PM7_Global_Softness_ev	0.3683919690550746
PM7_Chemical_Potential_ev	-2.8085
PM7_Electronigativity_ev	2.8085
PM7_Back_Donation_Energy_ev	-0.678625
PM7_Electrophilicity_ev	1.4528775557192852
OPENEYE_Name	(11~{S},12~{R})-11,17-dihydroxy-4,5-dioxo-2-oxatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(17),3(8),6,9,14(18),15-hexaene-12-carboxylate
SMILES	c1cc(=O)c(=O)c2=c1cc3c4c(ccc(c4o2)O)CC(C3O)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1Cc2ccc(c3c2c([C@H]1O)cc1=c(o3)c(=O)c(=O)cc1)O
InChI	1/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,14,20-21H,5H2,(H,23,24)/p-1/fC18H11O7/q-1
InChI_3D	1S/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,14,20-21H,5H2,(H,23,24)/t10-,14-/m1/s1
AuxInfo	1/1/N:2,1,3,4,17,13,7,5,14,18,11,10,6,15,12,8,9,16,23,22,19,24,20,25,21/E:(23,24)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCCOOOOOOO-HHHHHHHHHHH/rB:;d1;d2;s1;;s2d6;d5;s6;s4d9;s3;s8s11;s5;s6d13;s14;;s7;s15s16s17;s15;d16;s8s9;s10;d11;d12;s16;s1;s2;s3;s4;s13;s15;s17;s17;s18;s19;s22;/rC:;4.8744,.7917,0;-.5,-.866,0;4.9491,-.2055,0;1,0,0;3.1472,.6623,0;3.9734,1.2256,0;1.5,-.866,0;3.2219,-.3349,0;4.1229,-.7688,0;0,-1.7321,0;1,-1.7321,0;1.3653,.9309,0;2.3209,1.2256,0;2.1715,2.0934,0;1.7758,3.9095,0;3.8987,2.2228,0;2.9977,2.6567,0;.4756,1.6616,0;2.0466,4.8721,0;2.4888,-1.0151,0;4.1976,-1.766,0;-.5,-2.5981,0;1.5,-2.5981,0;.8067,3.6627,0;-.25,.433,0;5.2875,1.0734,0;-1,-.866,0;5.3996,-.4224,0;1.0253,1.2974,0;1.9658,2.5491,0;4.0341,2.7041,0;4.3962,2.173,0;3.2896,3.0627,0;.1265,2.0195,0;4.6481,-1.9829,0;
Duplicates	ChEBI191549_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191549_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191549_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191549_s0_t1.sdf