CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193285_s0 (106649)

Formula C₁₇H₁₈O₄

MW 286.33

InChIKey WRYGDGQJSOICJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.1281

PSA 47.92

MR 80.087

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.1975

PM7_Total_Energy_ev -3511.28475

PM7_Electronic_Energy_ev -23995.16502

PM7_Dipole_Debye 2.2739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.245

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 310.44

PM7_COSMO_Volue_cubic_ang 338.23

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 8.245

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -4.128

PM7_Electronigativity_ev 4.128

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 2.0695146951663834

OPENEYE_Name (3~{R})-6-methoxy-3-(4-methoxyphenyl)chroman-7-ol

SMILES c1cc(ccc1C2Cc3cc(c(cc3OC2)O)OC)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1COc2c(C1)cc(c(c2)O)OC

InChI 1/C17H18O4/c1-19-14-5-3-11(4-6-14)13-7-12-8-17(20-2)15(18)9-16(12)21-10-13/h3-6,8-9,13,18H,7,10H2,1-2H3

InChI_3D 1S/C17H18O4/c1-19-14-5-3-11(4-6-14)13-7-12-8-17(20-2)15(18)9-16(12)21-10-13/h3-6,8-9,13,18H,7,10H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:16,17,1,2,3,4,13,5,6,14,7,8,15,10,12,9,11,19,20,21,18/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s8;;s7s13s14;;;s9s14;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:3.4221,-2.4121,0;5.0543,-1.8238,0;3.7629,-3.3578,0;5.3951,-2.7695,0;.868,-.4978,0;.868,1.5138,0;4.0695,-1.6499,0;1.736,-.0012,0;1.7374,1.0057,0;4.7511,-3.5412,0;;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;4.445,-5.246,0;-1.732,-.0025,0;2.6052,1.5109,0;-.8675,1.5031,0;5.0902,-4.482,0;-.8653,-.5013,0;2.9301,-2.323,0;5.3763,-1.4413,0;3.4392,-3.7388,0;5.8875,-2.8564,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.9687,.0821,0;4.063,-4.9234,0;4.827,-5.5686,0;4.1224,-5.628,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.869,2.0031,0;

Duplicates ChEBI193285_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193285_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193285_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193285_s0.sdf

Formula	C₁₇H₁₈O₄
MW	286.33
InChIKey	WRYGDGQJSOICJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.1281
PSA	47.92
MR	80.087
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.1975
PM7_Total_Energy_ev	-3511.28475
PM7_Electronic_Energy_ev	-23995.16502
PM7_Dipole_Debye	2.2739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.245
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	310.44
PM7_COSMO_Volue_cubic_ang	338.23
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	8.245
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-4.128
PM7_Electronigativity_ev	4.128
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	2.0695146951663834
OPENEYE_Name	(3~{R})-6-methoxy-3-(4-methoxyphenyl)chroman-7-ol
SMILES	c1cc(ccc1C2Cc3cc(c(cc3OC2)O)OC)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1COc2c(C1)cc(c(c2)O)OC
InChI	1/C17H18O4/c1-19-14-5-3-11(4-6-14)13-7-12-8-17(20-2)15(18)9-16(12)21-10-13/h3-6,8-9,13,18H,7,10H2,1-2H3
InChI_3D	1S/C17H18O4/c1-19-14-5-3-11(4-6-14)13-7-12-8-17(20-2)15(18)9-16(12)21-10-13/h3-6,8-9,13,18H,7,10H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:16,17,1,2,3,4,13,5,6,14,7,8,15,10,12,9,11,19,20,21,18/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s8;;s7s13s14;;;s9s14;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:3.4221,-2.4121,0;5.0543,-1.8238,0;3.7629,-3.3578,0;5.3951,-2.7695,0;.868,-.4978,0;.868,1.5138,0;4.0695,-1.6499,0;1.736,-.0012,0;1.7374,1.0057,0;4.7511,-3.5412,0;;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;4.445,-5.246,0;-1.732,-.0025,0;2.6052,1.5109,0;-.8675,1.5031,0;5.0902,-4.482,0;-.8653,-.5013,0;2.9301,-2.323,0;5.3763,-1.4413,0;3.4392,-3.7388,0;5.8875,-2.8564,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.9687,.0821,0;4.063,-4.9234,0;4.827,-5.5686,0;4.1224,-5.628,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.869,2.0031,0;
Duplicates	ChEBI193285_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193285_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193285_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193285_s0.sdf