CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190310_s0 (104392)

Formula C₁₈H₂₀O₇

MW 348.35

InChIKey RRQKHBPIZLXHIC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 1.9955

PSA 108.61

MR 89.6608

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.86503

PM7_Total_Energy_ev -4546.9879

PM7_Electronic_Energy_ev -33953.13985

PM7_Dipole_Debye 3.79009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 353.32

PM7_COSMO_Volue_cubic_ang 396.55

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.362

PM7_Electronigativity_ev 4.362

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.226948033707865

OPENEYE_Name (2~{R},3~{S})-2-[3-hydroxy-2-methoxy-4-(methoxymethyl)phenyl]chromane-3,5,7-triol

SMILES c1cc(c(c(c1C2C(Cc3c(cc(cc3O)O)O2)O)OC)O)COC

Canonical_SMILES COCc1ccc(c(c1O)OC)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O

InChI 1/C18H20O7/c1-23-8-9-3-4-11(18(24-2)16(9)22)17-14(21)7-12-13(20)5-10(19)6-15(12)25-17/h3-6,14,17,19-22H,7-8H2,1-2H3

InChI_3D 1S/C18H20O7/c1-23-8-9-3-4-11(18(24-2)16(9)22)17-14(21)7-12-13(20)5-10(19)6-15(12)25-17/h3-6,14,17,19-22H,7-8H2,1-2H3/t14-,17+/m0/s1

AuxInfo 1/0/N:17,16,2,1,4,3,13,18,7,9,5,6,10,15,8,12,14,11,20,21,23,22,25,24,19/rA:45cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d3s6;s3d4;s4d6;d5;d7s11;s6;s5;s13s14;;;s7;s8s14;s9;s10;s12;s15;s11s16;s17s18;s1;s2;s3;s4;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s21;s22;s23;/rC:4.807,2.1146,0;5.1556,3.0519,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;4.5127,3.8246,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.179,2.7149,0;3.5211,3.66,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;1.5521,3.3092,0;5.5587,6.6363,0;4.8614,4.7618,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;2.8815,4.4287,0;5.2002,.2965,0;2.194,2.5424,0;5.21,5.6991,0;5.1268,1.7303,0;5.6485,3.136,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;1.9355,3.6301,0;1.1687,2.9882,0;1.2312,3.6926,0;6.0273,6.462,0;5.0901,6.8107,0;5.733,7.105,0;5.33,4.5875,0;4.3927,4.9362,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.0544,4.8978,0;5.5207,-.0873,0;

Duplicates ChEBI190310_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190310_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190310_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190310_s0.sdf

Formula	C₁₈H₂₀O₇
MW	348.35
InChIKey	RRQKHBPIZLXHIC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	1.9955
PSA	108.61
MR	89.6608
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.86503
PM7_Total_Energy_ev	-4546.9879
PM7_Electronic_Energy_ev	-33953.13985
PM7_Dipole_Debye	3.79009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	353.32
PM7_COSMO_Volue_cubic_ang	396.55
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.362
PM7_Electronigativity_ev	4.362
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.226948033707865
OPENEYE_Name	(2~{R},3~{S})-2-[3-hydroxy-2-methoxy-4-(methoxymethyl)phenyl]chromane-3,5,7-triol
SMILES	c1cc(c(c(c1C2C(Cc3c(cc(cc3O)O)O2)O)OC)O)COC
Canonical_SMILES	COCc1ccc(c(c1O)OC)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O
InChI	1/C18H20O7/c1-23-8-9-3-4-11(18(24-2)16(9)22)17-14(21)7-12-13(20)5-10(19)6-15(12)25-17/h3-6,14,17,19-22H,7-8H2,1-2H3
InChI_3D	1S/C18H20O7/c1-23-8-9-3-4-11(18(24-2)16(9)22)17-14(21)7-12-13(20)5-10(19)6-15(12)25-17/h3-6,14,17,19-22H,7-8H2,1-2H3/t14-,17+/m0/s1
AuxInfo	1/0/N:17,16,2,1,4,3,13,18,7,9,5,6,10,15,8,12,14,11,20,21,23,22,25,24,19/rA:45cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d3s6;s3d4;s4d6;d5;d7s11;s6;s5;s13s14;;;s7;s8s14;s9;s10;s12;s15;s11s16;s17s18;s1;s2;s3;s4;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s21;s22;s23;/rC:4.807,2.1146,0;5.1556,3.0519,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;4.5127,3.8246,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.179,2.7149,0;3.5211,3.66,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;1.5521,3.3092,0;5.5587,6.6363,0;4.8614,4.7618,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;2.8815,4.4287,0;5.2002,.2965,0;2.194,2.5424,0;5.21,5.6991,0;5.1268,1.7303,0;5.6485,3.136,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;1.9355,3.6301,0;1.1687,2.9882,0;1.2312,3.6926,0;6.0273,6.462,0;5.0901,6.8107,0;5.733,7.105,0;5.33,4.5875,0;4.3927,4.9362,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.0544,4.8978,0;5.5207,-.0873,0;
Duplicates	ChEBI190310_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190310_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190310_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190310_s0.sdf