CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193484_s0 (106817)

Formula C₁₇H₁₈O₄

MW 286.33

InChIKey ZIMOIOFOKZLDPF-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 -114.42886

PM7_Total_Energy_ev -3511.32262

PM7_Electronic_Energy_ev -24250.18847

PM7_Dipole_Debye 1.97743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.003

PM7_COSMO_Area_square_ang 312.26

PM7_COSMO_Volue_cubic_ang 336.98

PM7_Electron_Affinity_ev 0.003

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -4.2715

PM7_Electronigativity_ev 4.2715

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 2.1372510542345085

OPENEYE_Name (3~{R})-3-(3,4-dimethoxyphenyl)chroman-7-ol

SMILES c1cc(c(cc1C2Cc3ccc(cc3OC2)O)OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@@H]1COc2c(C1)ccc(c2)O

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

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

AuxInfo 1/0/N:16,17,2,1,4,3,13,5,6,14,7,8,15,10,11,9,12,19,20,21,18/rA:39cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s8;;s7s13s14;;;s9s14;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:5.8424,-.4701,0;.868,-.4978,0;6.8284,-.3029,0;;5.5474,1.2398,0;.868,1.5138,0;5.2002,.2965,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;7.1756,.6404,0;6.5369,1.4165,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.7993,.0373,0;7.8678,2.525,0;2.6052,1.5109,0;-.8675,1.5031,0;8.1616,.8075,0;6.8824,2.355,0;5.6697,-.9393,0;.8677,-.9978,0;7.1478,-.6876,0;-.4327,-.2506,0;5.2263,1.623,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;8.4141,-.2816,0;9.1181,-.3479,0;9.1844,.3561,0;7.9528,2.0323,0;7.7828,3.0177,0;8.3605,2.61,0;-1.2998,1.2518,0;

Duplicates ChEBI193484_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193484_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193484_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193484_s0.sdf

Formula	C₁₇H₁₈O₄
MW	286.33
InChIKey	ZIMOIOFOKZLDPF-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	-114.42886
PM7_Total_Energy_ev	-3511.32262
PM7_Electronic_Energy_ev	-24250.18847
PM7_Dipole_Debye	1.97743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.003
PM7_COSMO_Area_square_ang	312.26
PM7_COSMO_Volue_cubic_ang	336.98
PM7_Electron_Affinity_ev	0.003
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-4.2715
PM7_Electronigativity_ev	4.2715
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	2.1372510542345085
OPENEYE_Name	(3~{R})-3-(3,4-dimethoxyphenyl)chroman-7-ol
SMILES	c1cc(c(cc1C2Cc3ccc(cc3OC2)O)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@H]1COc2c(C1)ccc(c2)O
InChI	1/C17H18O4/c1-19-15-6-4-11(8-17(15)20-2)13-7-12-3-5-14(18)9-16(12)21-10-13/h3-6,8-9,13,18H,7,10H2,1-2H3
InChI_3D	1S/C17H18O4/c1-19-15-6-4-11(8-17(15)20-2)13-7-12-3-5-14(18)9-16(12)21-10-13/h3-6,8-9,13,18H,7,10H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:16,17,2,1,4,3,13,5,6,14,7,8,15,10,11,9,12,19,20,21,18/rA:39cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s8;;s7s13s14;;;s9s14;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:5.8424,-.4701,0;.868,-.4978,0;6.8284,-.3029,0;;5.5474,1.2398,0;.868,1.5138,0;5.2002,.2965,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;7.1756,.6404,0;6.5369,1.4165,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.7993,.0373,0;7.8678,2.525,0;2.6052,1.5109,0;-.8675,1.5031,0;8.1616,.8075,0;6.8824,2.355,0;5.6697,-.9393,0;.8677,-.9978,0;7.1478,-.6876,0;-.4327,-.2506,0;5.2263,1.623,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;8.4141,-.2816,0;9.1181,-.3479,0;9.1844,.3561,0;7.9528,2.0323,0;7.7828,3.0177,0;8.3605,2.61,0;-1.2998,1.2518,0;
Duplicates	ChEBI193484_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193484_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193484_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193484_s0.sdf