CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190912_s0 (104795)

Formula C₂₁H₂₂O₅

MW 354.4

InChIKey UOZBWVITMGBQSR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.3729

PSA 75.99

MR 99.7283

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.03696

PM7_Total_Energy_ev -4351.94068

PM7_Electronic_Energy_ev -33095.84056

PM7_Dipole_Debye 5.12977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 378.71

PM7_COSMO_Volue_cubic_ang 427.86

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -4.5295

PM7_Electronigativity_ev 4.5295

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 2.493179031474055

OPENEYE_Name 3-[(2~{R})-2-(hydroxymethyl)-5-methoxy-2-methyl-chromen-6-yl]-1-(4-hydroxyphenyl)propan-1-one

SMILES c1cc(ccc1C(=O)CCc2ccc3c(c2OC)C=CC(O3)(C)CO)O

Canonical_SMILES OC[C@@]1(C)C=Cc2c(O1)ccc(c2OC)CCC(=O)c1ccc(cc1)O

InChI 1/C21H22O5/c1-21(13-22)12-11-17-19(26-21)10-6-15(20(17)25-2)5-9-18(24)14-3-7-16(23)8-4-14/h3-4,6-8,10-12,22-23H,5,9,13H2,1-2H3

InChI_3D 1S/C21H22O5/c1-21(13-22)12-11-17-19(26-21)10-6-15(20(17)25-2)5-9-18(24)14-3-7-16(23)8-4-14/h3-4,6-8,10-12,22-23H,5,9,13H2,1-2H3/t21-/m1/s1

AuxInfo 1/0/N:17,18,1,2,19,3,5,6,20,4,13,14,21,8,9,11,7,15,10,12,16,25,24,22,26,23/E:(3,4)(7,8)/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s4d7;s5d6;s7d9;s7;d13;s8;s14;s16;;s9;s15s19;s16;d15;s10s16;s11;s21;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;/rC:-4.3265,-1.5088,0;-3.4612,-.005,0;0,1.0057,0;.868,1.5138,0;-5.1978,-1.0074,0;-4.3325,.4964,0;1.736,-.0012,0;-3.4627,-1.005,0;;1.7374,1.0057,0;-5.2052,-.0023,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5959,-1.5038,0;3.4774,1.0034,0;5.2002,.6961,0;1.7329,-2.7483,0;-.8653,-.5013,0;-1.7306,-1.0025,0;4.0803,2.6463,0;-2.5945,-2.5038,0;2.6052,1.5109,0;-6.0719,.4964,0;4.4249,3.585,0;.8671,-2.2478,0;-4.3251,-2.0088,0;-3.0282,.245,0;-.4338,1.2544,0;.8678,2.0138,0;-5.6297,-1.2593,0;-4.3317,.9964,0;2.6012,-1.0032,0;3.9084,-.2548,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.48,-1.4352,0;3.611,2.8185,0;4.5497,2.474,0;-6.5046,.2458,0;4.1045,3.9689,0;

Duplicates ChEBI190912_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190912_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190912_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190912_s0.sdf

Formula	C₂₁H₂₂O₅
MW	354.4
InChIKey	UOZBWVITMGBQSR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.3729
PSA	75.99
MR	99.7283
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.03696
PM7_Total_Energy_ev	-4351.94068
PM7_Electronic_Energy_ev	-33095.84056
PM7_Dipole_Debye	5.12977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	378.71
PM7_COSMO_Volue_cubic_ang	427.86
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-4.5295
PM7_Electronigativity_ev	4.5295
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	2.493179031474055
OPENEYE_Name	3-[(2~{R})-2-(hydroxymethyl)-5-methoxy-2-methyl-chromen-6-yl]-1-(4-hydroxyphenyl)propan-1-one
SMILES	c1cc(ccc1C(=O)CCc2ccc3c(c2OC)C=CC(O3)(C)CO)O
Canonical_SMILES	OC[C@@]1(C)C=Cc2c(O1)ccc(c2OC)CCC(=O)c1ccc(cc1)O
InChI	1/C21H22O5/c1-21(13-22)12-11-17-19(26-21)10-6-15(20(17)25-2)5-9-18(24)14-3-7-16(23)8-4-14/h3-4,6-8,10-12,22-23H,5,9,13H2,1-2H3
InChI_3D	1S/C21H22O5/c1-21(13-22)12-11-17-19(26-21)10-6-15(20(17)25-2)5-9-18(24)14-3-7-16(23)8-4-14/h3-4,6-8,10-12,22-23H,5,9,13H2,1-2H3/t21-/m1/s1
AuxInfo	1/0/N:17,18,1,2,19,3,5,6,20,4,13,14,21,8,9,11,7,15,10,12,16,25,24,22,26,23/E:(3,4)(7,8)/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s4d7;s5d6;s7d9;s7;d13;s8;s14;s16;;s9;s15s19;s16;d15;s10s16;s11;s21;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;/rC:-4.3265,-1.5088,0;-3.4612,-.005,0;0,1.0057,0;.868,1.5138,0;-5.1978,-1.0074,0;-4.3325,.4964,0;1.736,-.0012,0;-3.4627,-1.005,0;;1.7374,1.0057,0;-5.2052,-.0023,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5959,-1.5038,0;3.4774,1.0034,0;5.2002,.6961,0;1.7329,-2.7483,0;-.8653,-.5013,0;-1.7306,-1.0025,0;4.0803,2.6463,0;-2.5945,-2.5038,0;2.6052,1.5109,0;-6.0719,.4964,0;4.4249,3.585,0;.8671,-2.2478,0;-4.3251,-2.0088,0;-3.0282,.245,0;-.4338,1.2544,0;.8678,2.0138,0;-5.6297,-1.2593,0;-4.3317,.9964,0;2.6012,-1.0032,0;3.9084,-.2548,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.48,-1.4352,0;3.611,2.8185,0;4.5497,2.474,0;-6.5046,.2458,0;4.1045,3.9689,0;
Duplicates	ChEBI190912_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190912_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190912_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190912_s0.sdf