CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189128 (103375)

Formula C₂₃H₂₂O₃

MW 346.42

InChIKey XOXWTPLEQFJNQT-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 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 5

logP 4.9761

PSA 35.53

MR 103.18

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.03373

PM7_Total_Energy_ev -4006.84072

PM7_Electronic_Energy_ev -30284.34174

PM7_Dipole_Debye 2.00504

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 403.61

PM7_COSMO_Volue_cubic_ang 435.36

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 2.2005777190158655

OPENEYE_Name 1-(3,5-dibenzyloxyphenyl)propan-2-one

SMILES c1ccc(cc1)COc2cc(cc(c2)OCc3ccccc3)CC(=O)C

Canonical_SMILES CC(=O)Cc1cc(OCc2ccccc2)cc(c1)OCc1ccccc1

InChI 1/C23H22O3/c1-18(24)12-21-13-22(25-16-19-8-4-2-5-9-19)15-23(14-21)26-17-20-10-6-3-7-11-20/h2-11,13-15H,12,16-17H2,1H3

InChI_3D 1S/C23H22O3/c1-18(24)12-21-13-22(25-16-19-8-4-2-5-9-19)15-23(14-21)26-17-20-10-6-3-7-11-20/h2-11,13-15H,12,16-17H2,1H3

AuxInfo 1/0/N:20,1,2,3,4,5,6,7,8,9,10,21,11,12,13,22,23,19,14,15,16,17,18,24,25,26/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(19,20)(22,23)(25,26)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d11s12;s11d13;d12s13;;s19;s16s19;s14;s15;d19;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;6.9469,6.0193,0;-.8675,.4975,0;.8675,.4975,0;6.9513,5.0192,0;6.0816,6.5205,0;-.8675,1.5027,0;.8675,1.5027,0;6.0815,4.5154,0;5.2118,6.0167,0;.8675,5.5104,0;2.6026,5.5129,0;1.7373,4.0091,0;0,2.0104,0;5.2073,5.0115,0;1.7313,6.0142,0;.866,4.5104,0;2.61,4.5078,0;1.7255,8.0142,0;.8581,8.5117,0;1.7284,7.0142,0;0,3.0104,0;4.342,4.5103,0;2.5901,8.5167,0;0,4.0104,0;3.4767,4.009,0;0,-.5,0;7.3796,6.2699,0;-1.3001,.2469,0;1.3001,.2469,0;7.385,4.7705,0;6.0816,7.0205,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.0837,4.0154,0;4.7792,6.2673,0;.4341,5.7598,0;3.0345,5.7648,0;1.7365,3.5091,0;1.1068,8.9454,0;.6093,8.0779,0;.4243,8.7604,0;2.2284,7.0157,0;1.2284,7.0128,0;-.5,3.0104,0;.5,3.0104,0;4.5927,4.0776,0;4.0914,4.9429,0;

Duplicates ChEBI189128

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189128.sdf

Formula	C₂₃H₂₂O₃
MW	346.42
InChIKey	XOXWTPLEQFJNQT-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	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	5
logP	4.9761
PSA	35.53
MR	103.18
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.03373
PM7_Total_Energy_ev	-4006.84072
PM7_Electronic_Energy_ev	-30284.34174
PM7_Dipole_Debye	2.00504
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	403.61
PM7_COSMO_Volue_cubic_ang	435.36
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	2.2005777190158655
OPENEYE_Name	1-(3,5-dibenzyloxyphenyl)propan-2-one
SMILES	c1ccc(cc1)COc2cc(cc(c2)OCc3ccccc3)CC(=O)C
Canonical_SMILES	CC(=O)Cc1cc(OCc2ccccc2)cc(c1)OCc1ccccc1
InChI	1/C23H22O3/c1-18(24)12-21-13-22(25-16-19-8-4-2-5-9-19)15-23(14-21)26-17-20-10-6-3-7-11-20/h2-11,13-15H,12,16-17H2,1H3
InChI_3D	1S/C23H22O3/c1-18(24)12-21-13-22(25-16-19-8-4-2-5-9-19)15-23(14-21)26-17-20-10-6-3-7-11-20/h2-11,13-15H,12,16-17H2,1H3
AuxInfo	1/0/N:20,1,2,3,4,5,6,7,8,9,10,21,11,12,13,22,23,19,14,15,16,17,18,24,25,26/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(19,20)(22,23)(25,26)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d11s12;s11d13;d12s13;;s19;s16s19;s14;s15;d19;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;6.9469,6.0193,0;-.8675,.4975,0;.8675,.4975,0;6.9513,5.0192,0;6.0816,6.5205,0;-.8675,1.5027,0;.8675,1.5027,0;6.0815,4.5154,0;5.2118,6.0167,0;.8675,5.5104,0;2.6026,5.5129,0;1.7373,4.0091,0;0,2.0104,0;5.2073,5.0115,0;1.7313,6.0142,0;.866,4.5104,0;2.61,4.5078,0;1.7255,8.0142,0;.8581,8.5117,0;1.7284,7.0142,0;0,3.0104,0;4.342,4.5103,0;2.5901,8.5167,0;0,4.0104,0;3.4767,4.009,0;0,-.5,0;7.3796,6.2699,0;-1.3001,.2469,0;1.3001,.2469,0;7.385,4.7705,0;6.0816,7.0205,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.0837,4.0154,0;4.7792,6.2673,0;.4341,5.7598,0;3.0345,5.7648,0;1.7365,3.5091,0;1.1068,8.9454,0;.6093,8.0779,0;.4243,8.7604,0;2.2284,7.0157,0;1.2284,7.0128,0;-.5,3.0104,0;.5,3.0104,0;4.5927,4.0776,0;4.0914,4.9429,0;
Duplicates	ChEBI189128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189128.sdf