CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184753_s0 (99451)

Formula C₁₇H₁₈O₅

MW 302.33

InChIKey MTXIBMJJUOBDJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 2.4029

PSA 90.15

MR 82.0838

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.23731

PM7_Total_Energy_ev -3807.7898

PM7_Electronic_Energy_ev -26826.91855

PM7_Dipole_Debye 1.57804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 316.69

PM7_COSMO_Volue_cubic_ang 347.73

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 8.997

PM7_Global_Hardness_ev 4.4985

PM7_Global_Softness_ev 0.22229632099588753

PM7_Chemical_Potential_ev -4.5095

PM7_Electronigativity_ev 4.5095

PM7_Back_Donation_Energy_ev -1.124625

PM7_Electrophilicity_ev 2.2602634489274203

OPENEYE_Name (2~{R},3~{S})-2-(4-ethyl-3-hydroxy-phenyl)chromane-3,5,7-triol

SMILES c1cc(c(cc1C2C(Cc3c(cc(cc3O)O)O2)O)O)CC

Canonical_SMILES CCc1ccc(cc1O)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O

InChI 1/C17H18O5/c1-2-9-3-4-10(5-13(9)19)17-15(21)8-12-14(20)6-11(18)7-16(12)22-17/h3-7,15,17-21H,2,8H2,1H3

InChI_3D 1S/C17H18O5/c1-2-9-3-4-10(5-13(9)19)17-15(21)8-12-14(20)6-11(18)7-16(12)22-17/h3-7,15,17-21H,2,8H2,1H3/t15-,17+/m0/s1

AuxInfo 1/0/N:16,17,2,1,3,5,4,13,8,6,11,7,10,12,15,9,14,20,19,21,22,18/rA:40cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;d4s7;s3d8;s4d5;s5d7;s7;s6;s13s14;;s8s16;s9s14;s10;s11;s12;s15;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:4.807,2.1146,0;5.1556,3.0519,0;3.179,2.7149,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;4.5127,3.8246,0;1.7374,1.0057,0;3.5211,3.66,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.21,5.6991,0;4.8614,4.7618,0;2.6052,1.5109,0;2.8815,4.4287,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;5.1268,1.7303,0;5.6485,3.136,0;2.6865,2.6286,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;4.7414,5.8734,0;5.6786,5.5248,0;5.3844,6.1677,0;4.3927,4.9362,0;5.33,4.5875,0;3.0544,4.8978,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;

Duplicates ChEBI184753_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184753_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184753_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184753_s0.sdf

Formula	C₁₇H₁₈O₅
MW	302.33
InChIKey	MTXIBMJJUOBDJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	2.4029
PSA	90.15
MR	82.0838
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.23731
PM7_Total_Energy_ev	-3807.7898
PM7_Electronic_Energy_ev	-26826.91855
PM7_Dipole_Debye	1.57804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	316.69
PM7_COSMO_Volue_cubic_ang	347.73
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	8.997
PM7_Global_Hardness_ev	4.4985
PM7_Global_Softness_ev	0.22229632099588753
PM7_Chemical_Potential_ev	-4.5095
PM7_Electronigativity_ev	4.5095
PM7_Back_Donation_Energy_ev	-1.124625
PM7_Electrophilicity_ev	2.2602634489274203
OPENEYE_Name	(2~{R},3~{S})-2-(4-ethyl-3-hydroxy-phenyl)chromane-3,5,7-triol
SMILES	c1cc(c(cc1C2C(Cc3c(cc(cc3O)O)O2)O)O)CC
Canonical_SMILES	CCc1ccc(cc1O)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O
InChI	1/C17H18O5/c1-2-9-3-4-10(5-13(9)19)17-15(21)8-12-14(20)6-11(18)7-16(12)22-17/h3-7,15,17-21H,2,8H2,1H3
InChI_3D	1S/C17H18O5/c1-2-9-3-4-10(5-13(9)19)17-15(21)8-12-14(20)6-11(18)7-16(12)22-17/h3-7,15,17-21H,2,8H2,1H3/t15-,17+/m0/s1
AuxInfo	1/0/N:16,17,2,1,3,5,4,13,8,6,11,7,10,12,15,9,14,20,19,21,22,18/rA:40cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;d4s7;s3d8;s4d5;s5d7;s7;s6;s13s14;;s8s16;s9s14;s10;s11;s12;s15;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:4.807,2.1146,0;5.1556,3.0519,0;3.179,2.7149,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;4.5127,3.8246,0;1.7374,1.0057,0;3.5211,3.66,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.21,5.6991,0;4.8614,4.7618,0;2.6052,1.5109,0;2.8815,4.4287,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;5.1268,1.7303,0;5.6485,3.136,0;2.6865,2.6286,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;4.7414,5.8734,0;5.6786,5.5248,0;5.3844,6.1677,0;4.3927,4.9362,0;5.33,4.5875,0;3.0544,4.8978,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;
Duplicates	ChEBI184753_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184753_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184753_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184753_s0.sdf