CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189624 (2531717)

Formula C₁₇H₁₄O₇

MW 330.29

InChIKey GRXBFYQOXOEZKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.8606

PSA 102.29

MR 83.774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.29582

PM7_Total_Energy_ev -4342.65029

PM7_Electronic_Energy_ev -31429.19544

PM7_Dipole_Debye 5.07331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 315.37

PM7_COSMO_Volue_cubic_ang 355.39

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 3.040836008230453

OPENEYE_Name 1,9-dihydroxy-3-methoxy-2,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-10-carbaldehyde

SMILES c1c(c2c(c(c1O)C=O)Oc3c(cc(c(c3O)C)OC)OC2=O)C

Canonical_SMILES COc1cc2OC(=O)c3c(Oc2c(c1C)O)c(C=O)c(cc3C)O

InChI 1/C17H14O7/c1-7-4-10(19)9(6-18)15-13(7)17(21)23-12-5-11(22-3)8(2)14(20)16(12)24-15/h4-6,19-20H,1-3H3

InChI_3D 1S/C17H14O7/c1-7-4-10(19)9(6-18)15-13(7)17(21)23-12-5-11(22-3)8(2)14(20)16(12)24-15/h4-6,19-20H,1-3H3

AuxInfo 1/0/N:15,16,17,1,2,14,5,6,4,10,11,7,3,12,8,9,13,19,22,23,18,24,21,20/rA:38nCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s3;;d2;d3s4;s7;s1d4;s2d6;s6d9;s3;s4;s5;s6;;d13;d14;s8s9;s7s13;s10;s12;s11s17;s1;s2;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;s23;/rC:;-4.9235,.647,0;-1.6992,.3634,0;-1.1671,-1.29,0;-.7466,.6767,0;-5.4299,-1.0265,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-.2102,-.9833,0;-5.6612,-.0428,0;-4.4609,-1.3206,0;-2.3279,1.1516,0;-1.3775,-2.2676,0;-.5388,1.6549,0;-6.1592,-1.7107,0;-6.8459,1.2207,0;-1.8947,2.0529,0;-2.3294,-2.5742,0;-2.8166,-1.0582,0;-3.332,1.1502,0;.5312,-1.6543,0;-4.2306,-2.2937,0;-6.6183,.247,0;.4759,.1535,0;-5.0373,1.1339,0;-1.0068,-2.6031,0;-1.0279,1.7588,0;-.435,2.144,0;-.0497,1.551,0;-5.8171,-2.0754,0;-6.5013,-1.3461,0;-6.5238,-2.0528,0;-6.359,1.3345,0;-7.3328,1.107,0;-6.9597,1.7076,0;1.0071,-1.5011,0;-3.7517,-2.4373,0;

Duplicates CHEMBL5189624

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189624.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189624.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189624.sdf

Formula	C₁₇H₁₄O₇
MW	330.29
InChIKey	GRXBFYQOXOEZKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.8606
PSA	102.29
MR	83.774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.29582
PM7_Total_Energy_ev	-4342.65029
PM7_Electronic_Energy_ev	-31429.19544
PM7_Dipole_Debye	5.07331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	315.37
PM7_COSMO_Volue_cubic_ang	355.39
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	3.040836008230453
OPENEYE_Name	1,9-dihydroxy-3-methoxy-2,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-10-carbaldehyde
SMILES	c1c(c2c(c(c1O)C=O)Oc3c(cc(c(c3O)C)OC)OC2=O)C
Canonical_SMILES	COc1cc2OC(=O)c3c(Oc2c(c1C)O)c(C=O)c(cc3C)O
InChI	1/C17H14O7/c1-7-4-10(19)9(6-18)15-13(7)17(21)23-12-5-11(22-3)8(2)14(20)16(12)24-15/h4-6,19-20H,1-3H3
InChI_3D	1S/C17H14O7/c1-7-4-10(19)9(6-18)15-13(7)17(21)23-12-5-11(22-3)8(2)14(20)16(12)24-15/h4-6,19-20H,1-3H3
AuxInfo	1/0/N:15,16,17,1,2,14,5,6,4,10,11,7,3,12,8,9,13,19,22,23,18,24,21,20/rA:38nCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s3;;d2;d3s4;s7;s1d4;s2d6;s6d9;s3;s4;s5;s6;;d13;d14;s8s9;s7s13;s10;s12;s11s17;s1;s2;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;s23;/rC:;-4.9235,.647,0;-1.6992,.3634,0;-1.1671,-1.29,0;-.7466,.6767,0;-5.4299,-1.0265,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-.2102,-.9833,0;-5.6612,-.0428,0;-4.4609,-1.3206,0;-2.3279,1.1516,0;-1.3775,-2.2676,0;-.5388,1.6549,0;-6.1592,-1.7107,0;-6.8459,1.2207,0;-1.8947,2.0529,0;-2.3294,-2.5742,0;-2.8166,-1.0582,0;-3.332,1.1502,0;.5312,-1.6543,0;-4.2306,-2.2937,0;-6.6183,.247,0;.4759,.1535,0;-5.0373,1.1339,0;-1.0068,-2.6031,0;-1.0279,1.7588,0;-.435,2.144,0;-.0497,1.551,0;-5.8171,-2.0754,0;-6.5013,-1.3461,0;-6.5238,-2.0528,0;-6.359,1.3345,0;-7.3328,1.107,0;-6.9597,1.7076,0;1.0071,-1.5011,0;-3.7517,-2.4373,0;
Duplicates	CHEMBL5189624
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189624.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189624.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189624.sdf