CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180149_s0 (96071)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey IAYVKGXLPAEGDI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.8251

PSA 58.92

MR 75.618

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.71432

PM7_Total_Energy_ev -3361.99976

PM7_Electronic_Energy_ev -22352.41132

PM7_Dipole_Debye 3.47945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 291.1

PM7_COSMO_Volue_cubic_ang 319.13

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -4.4485

PM7_Electronigativity_ev 4.4485

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 2.356693134452781

OPENEYE_Name 4-[(3~{R})-7-methoxychroman-3-yl]benzene-1,3-diol

SMILES c1cc(cc2c1CC(CO2)c3ccc(cc3O)O)OC

Canonical_SMILES COc1ccc2c(c1)OC[C@H](C2)c1ccc(cc1O)O

InChI 1/C16H16O4/c1-19-13-4-2-10-6-11(9-20-16(10)8-13)14-5-3-12(17)7-15(14)18/h2-5,7-8,11,17-18H,6,9H2,1H3

InChI_3D 1S/C16H16O4/c1-19-13-4-2-10-6-11(9-20-16(10)8-13)14-5-3-12(17)7-15(14)18/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:16,1,4,3,2,13,6,5,14,7,15,11,10,8,12,9,18,19,20,17/rA:36cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s7;;s8s13s14;;s9s14;s11;s12;s10s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s18;s19;/rC:.868,-.4978,0;5.5433,1.2413,0;;6.5285,1.4128,0;.868,1.5138,0;6.831,-.2957,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;0,1.0057,0;7.1741,.6491,0;5.8423,-.4768,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.8705,2.5031,0;2.6052,1.5109,0;8.1585,.8249,0;5.501,-1.4168,0;-.8675,1.5031,0;.8677,-.9978,0;5.2222,1.6246,0;-.4327,-.2506,0;6.6992,1.8828,0;.8678,2.0138,0;7.1538,-.6776,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;8.4807,.4426,0;5.0086,-1.504,0;

Duplicates ChEBI180149_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180149_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180149_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180149_s0.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	IAYVKGXLPAEGDI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.8251
PSA	58.92
MR	75.618
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.71432
PM7_Total_Energy_ev	-3361.99976
PM7_Electronic_Energy_ev	-22352.41132
PM7_Dipole_Debye	3.47945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	291.1
PM7_COSMO_Volue_cubic_ang	319.13
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-4.4485
PM7_Electronigativity_ev	4.4485
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	2.356693134452781
OPENEYE_Name	4-[(3~{R})-7-methoxychroman-3-yl]benzene-1,3-diol
SMILES	c1cc(cc2c1CC(CO2)c3ccc(cc3O)O)OC
Canonical_SMILES	COc1ccc2c(c1)OC[C@H](C2)c1ccc(cc1O)O
InChI	1/C16H16O4/c1-19-13-4-2-10-6-11(9-20-16(10)8-13)14-5-3-12(17)7-15(14)18/h2-5,7-8,11,17-18H,6,9H2,1H3
InChI_3D	1S/C16H16O4/c1-19-13-4-2-10-6-11(9-20-16(10)8-13)14-5-3-12(17)7-15(14)18/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:16,1,4,3,2,13,6,5,14,7,15,11,10,8,12,9,18,19,20,17/rA:36cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s7;;s8s13s14;;s9s14;s11;s12;s10s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s18;s19;/rC:.868,-.4978,0;5.5433,1.2413,0;;6.5285,1.4128,0;.868,1.5138,0;6.831,-.2957,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;0,1.0057,0;7.1741,.6491,0;5.8423,-.4768,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.8705,2.5031,0;2.6052,1.5109,0;8.1585,.8249,0;5.501,-1.4168,0;-.8675,1.5031,0;.8677,-.9978,0;5.2222,1.6246,0;-.4327,-.2506,0;6.6992,1.8828,0;.8678,2.0138,0;7.1538,-.6776,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;8.4807,.4426,0;5.0086,-1.504,0;
Duplicates	ChEBI180149_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180149_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180149_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180149_s0.sdf