CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193442 (106783)

Formula C₁₇H₁₆O₅

MW 300.31

InChIKey SEXFFYIXMCVNNG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.1958

PSA 57.15

MR 79.658

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.43448

PM7_Total_Energy_ev -3779.137

PM7_Electronic_Energy_ev -26135.58697

PM7_Dipole_Debye 2.05288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 308.23

PM7_COSMO_Volue_cubic_ang 336.36

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.378

PM7_Global_Hardness_ev 4.189

PM7_Global_Softness_ev 0.23872045834328

PM7_Chemical_Potential_ev -4.456

PM7_Electronigativity_ev 4.456

PM7_Back_Donation_Energy_ev -1.04725

PM7_Electrophilicity_ev 2.370009071377417

OPENEYE_Name 6-[(2~{S})-7-methoxychroman-2-yl]-1,3-benzodioxol-5-ol

SMILES c1cc(cc2c1CCC(O2)c3cc4c(cc3O)OCO4)OC

Canonical_SMILES COc1ccc2c(c1)O[C@@H](CC2)c1cc2OCOc2cc1O

InChI 1/C17H16O5/c1-19-11-4-2-10-3-5-14(22-15(10)6-11)12-7-16-17(8-13(12)18)21-9-20-16/h2,4,6-8,14,18H,3,5,9H2,1H3

InChI_3D 1S/C17H16O5/c1-19-11-4-2-10-3-5-14(22-15(10)6-11)12-7-16-17(8-13(12)18)21-9-20-16/h2,4,6-8,14,18H,3,5,9H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:17,1,13,2,14,4,3,5,15,6,11,7,12,16,9,8,10,21,22,18,19,20/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;s4d6;s5d8;s2d4;d5s7;s6;s13;;s7s14;;s8s15;s10s15;s9s16;s12;s11s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s21;/rC:.868,-.4978,0;;3.1753,2.7124,0;.868,1.5138,0;5.1583,3.0506,0;1.736,-.0012,0;3.8219,1.9422,0;3.53,3.6535,0;1.7374,1.0057,0;4.5228,3.8228,0;0,1.0057,0;4.8134,2.1113,0;2.6026,-.5032,0;3.4761,-.0036,0;3.7659,5.2659,0;3.4774,1.0034,0;-.8705,2.5031,0;3.0624,4.5453,0;4.6686,4.8193,0;2.6052,1.5109,0;5.453,1.3426,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6824,2.6283,0;.8678,2.0138,0;5.6512,3.1344,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.3736,5.5759,0;4.0332,5.6884,0;3.9696,.9156,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;5.9458,1.4273,0;

Duplicates ChEBI193442

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193442.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193442.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193442.sdf

Formula	C₁₇H₁₆O₅
MW	300.31
InChIKey	SEXFFYIXMCVNNG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.1958
PSA	57.15
MR	79.658
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.43448
PM7_Total_Energy_ev	-3779.137
PM7_Electronic_Energy_ev	-26135.58697
PM7_Dipole_Debye	2.05288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	308.23
PM7_COSMO_Volue_cubic_ang	336.36
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.378
PM7_Global_Hardness_ev	4.189
PM7_Global_Softness_ev	0.23872045834328
PM7_Chemical_Potential_ev	-4.456
PM7_Electronigativity_ev	4.456
PM7_Back_Donation_Energy_ev	-1.04725
PM7_Electrophilicity_ev	2.370009071377417
OPENEYE_Name	6-[(2~{S})-7-methoxychroman-2-yl]-1,3-benzodioxol-5-ol
SMILES	c1cc(cc2c1CCC(O2)c3cc4c(cc3O)OCO4)OC
Canonical_SMILES	COc1ccc2c(c1)O[C@@H](CC2)c1cc2OCOc2cc1O
InChI	1/C17H16O5/c1-19-11-4-2-10-3-5-14(22-15(10)6-11)12-7-16-17(8-13(12)18)21-9-20-16/h2,4,6-8,14,18H,3,5,9H2,1H3
InChI_3D	1S/C17H16O5/c1-19-11-4-2-10-3-5-14(22-15(10)6-11)12-7-16-17(8-13(12)18)21-9-20-16/h2,4,6-8,14,18H,3,5,9H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:17,1,13,2,14,4,3,5,15,6,11,7,12,16,9,8,10,21,22,18,19,20/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;s4d6;s5d8;s2d4;d5s7;s6;s13;;s7s14;;s8s15;s10s15;s9s16;s12;s11s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s21;/rC:.868,-.4978,0;;3.1753,2.7124,0;.868,1.5138,0;5.1583,3.0506,0;1.736,-.0012,0;3.8219,1.9422,0;3.53,3.6535,0;1.7374,1.0057,0;4.5228,3.8228,0;0,1.0057,0;4.8134,2.1113,0;2.6026,-.5032,0;3.4761,-.0036,0;3.7659,5.2659,0;3.4774,1.0034,0;-.8705,2.5031,0;3.0624,4.5453,0;4.6686,4.8193,0;2.6052,1.5109,0;5.453,1.3426,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6824,2.6283,0;.8678,2.0138,0;5.6512,3.1344,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.3736,5.5759,0;4.0332,5.6884,0;3.9696,.9156,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;5.9458,1.4273,0;
Duplicates	ChEBI193442
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193442.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193442.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193442.sdf