CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190537_s0 (104488)

Formula C₁₇H₁₈O₅

MW 302.33

InChIKey TURHNAJJDDIVGC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.1014

PSA 75.99

MR 82.9605

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.68939

PM7_Total_Energy_ev -3807.08804

PM7_Electronic_Energy_ev -27057.29215

PM7_Dipole_Debye 2.19302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 320.15

PM7_COSMO_Volue_cubic_ang 354.54

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 2.8803003036075725

OPENEYE_Name (2~{R})-1-(2,4-dihydroxyphenyl)-2-(3,5-dimethoxyphenyl)propan-1-one

SMILES c1cc(cc(c1C(=O)C(c2cc(cc(c2)OC)OC)C)O)O

Canonical_SMILES COc1cc(cc(c1)OC)[C@H](C(=O)c1ccc(cc1O)O)C

InChI 1/C17H18O5/c1-10(11-6-13(21-2)9-14(7-11)22-3)17(20)15-5-4-12(18)8-16(15)19/h4-10,18-19H,1-3H3

InChI_3D 1S/C17H18O5/c1-10(11-6-13(21-2)9-14(7-11)22-3)17(20)15-5-4-12(18)8-16(15)19/h4-10,18-19H,1-3H3/t10-/m1/s1

AuxInfo 1/0/N:14,15,16,2,1,3,4,5,6,17,8,9,10,11,7,12,13,19,20,18,21,22/E:(2,3)(6,7)(13,14)(21,22)/rA:40cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s2d5;s3d6;d4s6;s5d7;s7;;;;s8s13s14;d13;s9;s12;s10s15;s11s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;s20;/rC:-.8675,.4975,0;;-.8793,5.254,0;-2.6144,5.2514,0;.8675,1.5027,0;-1.7491,6.7553,0;-.8675,1.5027,0;-1.7431,4.7501,0;.8675,.4975,0;-.8779,6.254,0;-2.6218,6.2565,0;0,2.0104,0;-1.735,2.0001,0;-2.7379,2.9972,0;-.0119,7.754,0;-4.3539,6.2539,0;-1.7379,3.0001,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-.0119,6.754,0;-3.4886,6.7552,0;-1.3001,.2469,0;0,-.5,0;-.4459,5.0046,0;-3.0463,4.9995,0;1.3012,1.7514,0;-1.7484,7.2553,0;-2.7394,3.4972,0;-2.7365,2.4972,0;-3.2379,2.9957,0;-.5119,7.754,0;.4881,7.7541,0;-.0119,8.254,0;-4.1032,5.8213,0;-4.6045,6.6866,0;-4.7865,6.0033,0;-1.2379,3.0016,0;2.1662,.2456,0;.433,3.2604,0;

Duplicates ChEBI190537_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190537_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190537_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190537_s0.sdf

Formula	C₁₇H₁₈O₅
MW	302.33
InChIKey	TURHNAJJDDIVGC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.1014
PSA	75.99
MR	82.9605
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.68939
PM7_Total_Energy_ev	-3807.08804
PM7_Electronic_Energy_ev	-27057.29215
PM7_Dipole_Debye	2.19302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	320.15
PM7_COSMO_Volue_cubic_ang	354.54
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	2.8803003036075725
OPENEYE_Name	(2~{R})-1-(2,4-dihydroxyphenyl)-2-(3,5-dimethoxyphenyl)propan-1-one
SMILES	c1cc(cc(c1C(=O)C(c2cc(cc(c2)OC)OC)C)O)O
Canonical_SMILES	COc1cc(cc(c1)OC)[C@H](C(=O)c1ccc(cc1O)O)C
InChI	1/C17H18O5/c1-10(11-6-13(21-2)9-14(7-11)22-3)17(20)15-5-4-12(18)8-16(15)19/h4-10,18-19H,1-3H3
InChI_3D	1S/C17H18O5/c1-10(11-6-13(21-2)9-14(7-11)22-3)17(20)15-5-4-12(18)8-16(15)19/h4-10,18-19H,1-3H3/t10-/m1/s1
AuxInfo	1/0/N:14,15,16,2,1,3,4,5,6,17,8,9,10,11,7,12,13,19,20,18,21,22/E:(2,3)(6,7)(13,14)(21,22)/rA:40cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s2d5;s3d6;d4s6;s5d7;s7;;;;s8s13s14;d13;s9;s12;s10s15;s11s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;s20;/rC:-.8675,.4975,0;;-.8793,5.254,0;-2.6144,5.2514,0;.8675,1.5027,0;-1.7491,6.7553,0;-.8675,1.5027,0;-1.7431,4.7501,0;.8675,.4975,0;-.8779,6.254,0;-2.6218,6.2565,0;0,2.0104,0;-1.735,2.0001,0;-2.7379,2.9972,0;-.0119,7.754,0;-4.3539,6.2539,0;-1.7379,3.0001,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-.0119,6.754,0;-3.4886,6.7552,0;-1.3001,.2469,0;0,-.5,0;-.4459,5.0046,0;-3.0463,4.9995,0;1.3012,1.7514,0;-1.7484,7.2553,0;-2.7394,3.4972,0;-2.7365,2.4972,0;-3.2379,2.9957,0;-.5119,7.754,0;.4881,7.7541,0;-.0119,8.254,0;-4.1032,5.8213,0;-4.6045,6.6866,0;-4.7865,6.0033,0;-1.2379,3.0016,0;2.1662,.2456,0;.433,3.2604,0;
Duplicates	ChEBI190537_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190537_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190537_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190537_s0.sdf