CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191502 (105297)

Formula C₂₁H₂₄O₇

MW 388.42

InChIKey WTZUCTQSBSDSRG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 2.8243

PSA 127.45

MR 104.853

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.59104

PM7_Total_Energy_ev -4970.46672

PM7_Electronic_Energy_ev -40396.86134

PM7_Dipole_Debye 3.00402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -0.401

PM7_COSMO_Area_square_ang 396.85

PM7_COSMO_Volue_cubic_ang 464.25

PM7_Electron_Affinity_ev 0.401

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 2.5934913753449864

OPENEYE_Name [3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methyl-benzoate

SMILES c1c(c(c(cc1O)O)C(=O)Oc2cc(c(c(c2CC=C(C)C)O)CO)CO)C

Canonical_SMILES OCc1c(CO)cc(c(c1O)CC=C(C)C)OC(=O)c1c(C)cc(cc1O)O

InChI 1/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3

InChI_3D 1S/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3

AuxInfo 1/0/N:17,18,16,13,19,1,2,3,20,21,15,5,6,9,8,7,11,10,4,12,14,26,27,23,24,25,22,28/E:(1,2)/rA:52nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s4;d2;s6;;s1d3;s2d8;s3d4;d7s8;;s4;d13;s5;s15;s15;s8s13;s6;s7;d14;s9;s11;s12;s20;s21;s10s14;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;s26;s27;/rC:;-3.4707,2.9963,0;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;-4.3404,3.4899,0;-4.3449,4.4951,0;-2.6099,4.5028,0;.8675,.4975,0;-2.6054,3.4976,0;0,2.0104,0;-3.4796,5.0066,0;-.8793,5.5053,0;-1.735,2.0001,0;-.8807,6.5053,0;-1.7328,-.0038,0;-1.7475,7.004,0;-.0154,7.0065,0;-1.7446,5.004,0;-5.2035,2.9849,0;-5.2145,4.9888,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-3.484,6.0066,0;-6.0666,2.4798,0;-6.0842,5.4824,0;-1.7379,3.0001,0;0,-.5,0;-3.4685,2.4963,0;1.3012,1.7514,0;-.4459,5.2559,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9968,6.5707,0;-1.4981,7.4374,0;-2.1808,7.2534,0;-.2661,7.4392,0;.2352,6.5739,0;.4172,7.2572,0;-1.4939,4.5714,0;-1.9952,5.4367,0;-4.951,2.5533,0;-5.456,3.4164,0;-5.4613,4.5539,0;-4.9677,5.4236,0;2.1662,.2456,0;-.433,3.2604,0;-3.9181,6.2547,0;-6.0637,1.9798,0;-6.5154,5.2292,0;

Duplicates ChEBI191502

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191502.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191502.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191502.sdf

Formula	C₂₁H₂₄O₇
MW	388.42
InChIKey	WTZUCTQSBSDSRG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	2.8243
PSA	127.45
MR	104.853
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.59104
PM7_Total_Energy_ev	-4970.46672
PM7_Electronic_Energy_ev	-40396.86134
PM7_Dipole_Debye	3.00402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-0.401
PM7_COSMO_Area_square_ang	396.85
PM7_COSMO_Volue_cubic_ang	464.25
PM7_Electron_Affinity_ev	0.401
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	2.5934913753449864
OPENEYE_Name	[3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methyl-benzoate
SMILES	c1c(c(c(cc1O)O)C(=O)Oc2cc(c(c(c2CC=C(C)C)O)CO)CO)C
Canonical_SMILES	OCc1c(CO)cc(c(c1O)CC=C(C)C)OC(=O)c1c(C)cc(cc1O)O
InChI	1/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3
InChI_3D	1S/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3
AuxInfo	1/0/N:17,18,16,13,19,1,2,3,20,21,15,5,6,9,8,7,11,10,4,12,14,26,27,23,24,25,22,28/E:(1,2)/rA:52nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s4;d2;s6;;s1d3;s2d8;s3d4;d7s8;;s4;d13;s5;s15;s15;s8s13;s6;s7;d14;s9;s11;s12;s20;s21;s10s14;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;s26;s27;/rC:;-3.4707,2.9963,0;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;-4.3404,3.4899,0;-4.3449,4.4951,0;-2.6099,4.5028,0;.8675,.4975,0;-2.6054,3.4976,0;0,2.0104,0;-3.4796,5.0066,0;-.8793,5.5053,0;-1.735,2.0001,0;-.8807,6.5053,0;-1.7328,-.0038,0;-1.7475,7.004,0;-.0154,7.0065,0;-1.7446,5.004,0;-5.2035,2.9849,0;-5.2145,4.9888,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-3.484,6.0066,0;-6.0666,2.4798,0;-6.0842,5.4824,0;-1.7379,3.0001,0;0,-.5,0;-3.4685,2.4963,0;1.3012,1.7514,0;-.4459,5.2559,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9968,6.5707,0;-1.4981,7.4374,0;-2.1808,7.2534,0;-.2661,7.4392,0;.2352,6.5739,0;.4172,7.2572,0;-1.4939,4.5714,0;-1.9952,5.4367,0;-4.951,2.5533,0;-5.456,3.4164,0;-5.4613,4.5539,0;-4.9677,5.4236,0;2.1662,.2456,0;-.433,3.2604,0;-3.9181,6.2547,0;-6.0637,1.9798,0;-6.5154,5.2292,0;
Duplicates	ChEBI191502
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191502.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191502.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191502.sdf