CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192548 (106105)

Formula C₁₉H₂₀O₇

MW 360.36

InChIKey ODMVDRJFBPXTRQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.0428

PSA 113.29

MR 95.055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.69457

PM7_Total_Energy_ev -4671.55384

PM7_Electronic_Energy_ev -35373.63132

PM7_Dipole_Debye 2.77929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 362.79

PM7_COSMO_Volue_cubic_ang 416.6

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.704040901696491

OPENEYE_Name (3-hydroxy-4-methoxycarbonyl-2,5-dimethyl-phenyl) 2,4-dihydroxy-3,6-dimethyl-benzoate

SMILES c1c(c(c(c(c1O)C)O)C(=O)Oc2cc(c(c(c2C)O)C(=O)OC)C)C

Canonical_SMILES COC(=O)c1c(C)cc(c(c1O)C)OC(=O)c1c(C)cc(c(c1O)C)O

InChI 1/C19H20O7/c1-8-6-12(20)10(3)16(21)15(8)19(24)26-13-7-9(2)14(18(23)25-5)17(22)11(13)4/h6-7,20-22H,1-5H3

InChI_3D 1S/C19H20O7/c1-8-6-12(20)10(3)16(21)15(8)19(24)26-13-7-9(2)14(18(23)25-5)17(22)11(13)4/h6-7,20-22H,1-5H3

AuxInfo 1/0/N:15,16,17,18,19,1,2,5,6,7,8,9,10,4,3,11,12,14,13,22,23,24,21,20,26,25/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;;;s1d7;s2d8;d3s7;d4s8;s3;s4;s5;s6;s7;s8;;d13;d14;s9;s11;s12;s10s13;s14s19;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;/rC:;-3.4707,2.9963,0;-.8675,1.5027,0;-4.3449,4.4951,0;-.8675,.4975,0;-4.3404,3.4899,0;.8675,1.5027,0;-2.6099,4.5028,0;.8675,.4975,0;-2.6054,3.4976,0;0,2.0104,0;-3.4796,5.0066,0;-1.735,2.0001,0;-5.2145,4.9888,0;-1.7328,-.0038,0;-5.2035,2.9849,0;2.3856,2.3732,0;-1.7446,5.004,0;-6.0916,6.4823,0;-2.5995,1.4976,0;-6.0769,4.4824,0;1.7328,-.0038,0;0,3.0104,0;-3.484,6.0066,0;-1.7379,3.0001,0;-5.2219,5.9887,0;0,-.5,0;-3.4685,2.4963,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.951,2.5533,0;-5.456,3.4164,0;-5.6351,2.7324,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.9952,5.4367,0;-1.4939,4.5714,0;-1.3119,5.2547,0;-5.8448,6.9172,0;-6.3384,6.0475,0;-6.5264,6.7292,0;2.1662,.2456,0;-.433,3.2604,0;-3.9181,6.2547,0;

Duplicates ChEBI192548

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192548.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192548.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192548.sdf

Formula	C₁₉H₂₀O₇
MW	360.36
InChIKey	ODMVDRJFBPXTRQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.0428
PSA	113.29
MR	95.055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.69457
PM7_Total_Energy_ev	-4671.55384
PM7_Electronic_Energy_ev	-35373.63132
PM7_Dipole_Debye	2.77929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	362.79
PM7_COSMO_Volue_cubic_ang	416.6
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.704040901696491
OPENEYE_Name	(3-hydroxy-4-methoxycarbonyl-2,5-dimethyl-phenyl) 2,4-dihydroxy-3,6-dimethyl-benzoate
SMILES	c1c(c(c(c(c1O)C)O)C(=O)Oc2cc(c(c(c2C)O)C(=O)OC)C)C
Canonical_SMILES	COC(=O)c1c(C)cc(c(c1O)C)OC(=O)c1c(C)cc(c(c1O)C)O
InChI	1/C19H20O7/c1-8-6-12(20)10(3)16(21)15(8)19(24)26-13-7-9(2)14(18(23)25-5)17(22)11(13)4/h6-7,20-22H,1-5H3
InChI_3D	1S/C19H20O7/c1-8-6-12(20)10(3)16(21)15(8)19(24)26-13-7-9(2)14(18(23)25-5)17(22)11(13)4/h6-7,20-22H,1-5H3
AuxInfo	1/0/N:15,16,17,18,19,1,2,5,6,7,8,9,10,4,3,11,12,14,13,22,23,24,21,20,26,25/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;;;s1d7;s2d8;d3s7;d4s8;s3;s4;s5;s6;s7;s8;;d13;d14;s9;s11;s12;s10s13;s14s19;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;/rC:;-3.4707,2.9963,0;-.8675,1.5027,0;-4.3449,4.4951,0;-.8675,.4975,0;-4.3404,3.4899,0;.8675,1.5027,0;-2.6099,4.5028,0;.8675,.4975,0;-2.6054,3.4976,0;0,2.0104,0;-3.4796,5.0066,0;-1.735,2.0001,0;-5.2145,4.9888,0;-1.7328,-.0038,0;-5.2035,2.9849,0;2.3856,2.3732,0;-1.7446,5.004,0;-6.0916,6.4823,0;-2.5995,1.4976,0;-6.0769,4.4824,0;1.7328,-.0038,0;0,3.0104,0;-3.484,6.0066,0;-1.7379,3.0001,0;-5.2219,5.9887,0;0,-.5,0;-3.4685,2.4963,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.951,2.5533,0;-5.456,3.4164,0;-5.6351,2.7324,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.9952,5.4367,0;-1.4939,4.5714,0;-1.3119,5.2547,0;-5.8448,6.9172,0;-6.3384,6.0475,0;-6.5264,6.7292,0;2.1662,.2456,0;-.433,3.2604,0;-3.9181,6.2547,0;
Duplicates	ChEBI192548
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192548.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192548.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192548.sdf