CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5718 (2452)

Formula C₁₇H₁₄O₇

MW 330.29

InChIKey DQXBSJMCLQLJKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.8432

PSA 86.61

MR 80.2738

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.83457

PM7_Total_Energy_ev -4341.89132

PM7_Electronic_Energy_ev -31263.7298

PM7_Dipole_Debye 2.86277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -0.331

PM7_COSMO_Area_square_ang 308.92

PM7_COSMO_Volue_cubic_ang 345.25

PM7_Electron_Affinity_ev 0.331

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 2.407028511695552

OPENEYE_Name (1~{S},12~{S})-15-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13,15,17-hexaene-1,16-diol

SMILES c1c2c(cc3c1OCO3)OC4C2(COc5c4cc(c(c5)O)OC)O

Canonical_SMILES COc1cc2c(cc1O)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O

InChI 1/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3

InChI_3D 1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3/t16-,17+/m0/s1

AuxInfo 1/0/N:17,2,1,4,3,13,14,6,5,12,10,8,11,7,9,15,16,22,23,24,18,19,20,21/rA:38cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1;d2;s1;d3s5;s3d7;d4s6;s2;s4d11;;;s6;s5s13s15;;s10s13;s7s14;s9s14;s8s15;s12;s16;s11s17;s1;s2;s3;s4;s13;s13;s14;s14;s15;s17;s17;s17;s22;s23;/rC:;-2.6007,-3.4697,0;1,-1.7321,0;-4.2188,-2.2941,0;-.5,-.866,0;-2.4962,-2.4752,0;1,0,0;0,-1.7321,0;1.5,-.866,0;-3.3052,-1.8874,0;-3.5143,-3.8765,0;-4.3233,-3.2887,0;-2.2872,-.4862,0;2.5827,.3364,0;-1.5827,-2.0685,0;-1.4781,-1.0739,0;-4.5324,-5.2777,0;-3.2007,-.8929,0;1.6691,.7431,0;2.4781,-.6581,0;-.6691,-2.4752,0;-5.2369,-3.6954,0;-2.3917,-1.4807,0;-3.6188,-4.871,0;-.25,.433,0;-2.1962,-3.7636,0;1.25,-2.1651,0;-4.6233,-2.0003,0;-2.5668,-.0716,0;-1.9275,-.1388,0;2.7372,.8119,0;3.0717,.2325,0;-1.5827,-2.5685,0;-4.7357,-4.8209,0;-4.329,-5.7345,0;-4.9891,-5.4811,0;-5.6414,-3.4015,0;-2.444,-1.9779,0;

Duplicates ChEBI5718

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5718.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5718.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5718.sdf

Formula	C₁₇H₁₄O₇
MW	330.29
InChIKey	DQXBSJMCLQLJKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.8432
PSA	86.61
MR	80.2738
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.83457
PM7_Total_Energy_ev	-4341.89132
PM7_Electronic_Energy_ev	-31263.7298
PM7_Dipole_Debye	2.86277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-0.331
PM7_COSMO_Area_square_ang	308.92
PM7_COSMO_Volue_cubic_ang	345.25
PM7_Electron_Affinity_ev	0.331
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	2.407028511695552
OPENEYE_Name	(1~{S},12~{S})-15-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13,15,17-hexaene-1,16-diol
SMILES	c1c2c(cc3c1OCO3)OC4C2(COc5c4cc(c(c5)O)OC)O
Canonical_SMILES	COc1cc2c(cc1O)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O
InChI	1/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3
InChI_3D	1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3/t16-,17+/m0/s1
AuxInfo	1/0/N:17,2,1,4,3,13,14,6,5,12,10,8,11,7,9,15,16,22,23,24,18,19,20,21/rA:38cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1;d2;s1;d3s5;s3d7;d4s6;s2;s4d11;;;s6;s5s13s15;;s10s13;s7s14;s9s14;s8s15;s12;s16;s11s17;s1;s2;s3;s4;s13;s13;s14;s14;s15;s17;s17;s17;s22;s23;/rC:;-2.6007,-3.4697,0;1,-1.7321,0;-4.2188,-2.2941,0;-.5,-.866,0;-2.4962,-2.4752,0;1,0,0;0,-1.7321,0;1.5,-.866,0;-3.3052,-1.8874,0;-3.5143,-3.8765,0;-4.3233,-3.2887,0;-2.2872,-.4862,0;2.5827,.3364,0;-1.5827,-2.0685,0;-1.4781,-1.0739,0;-4.5324,-5.2777,0;-3.2007,-.8929,0;1.6691,.7431,0;2.4781,-.6581,0;-.6691,-2.4752,0;-5.2369,-3.6954,0;-2.3917,-1.4807,0;-3.6188,-4.871,0;-.25,.433,0;-2.1962,-3.7636,0;1.25,-2.1651,0;-4.6233,-2.0003,0;-2.5668,-.0716,0;-1.9275,-.1388,0;2.7372,.8119,0;3.0717,.2325,0;-1.5827,-2.5685,0;-4.7357,-4.8209,0;-4.329,-5.7345,0;-4.9891,-5.4811,0;-5.6414,-3.4015,0;-2.444,-1.9779,0;
Duplicates	ChEBI5718
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5718.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5718.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5718.sdf