CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188540 (102846)

Formula C₂₁H₁₈O₃

MW 318.37

InChIKey TYTTWRFBYYJOFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

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 1

XLogP3 0

XLogP 5.05

logP 4.605

PSA 35.53

MR 95.917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.42884

PM7_Total_Energy_ev -3706.92245

PM7_Electronic_Energy_ev -25447.55165

PM7_Dipole_Debye 2.7802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 365.44

PM7_COSMO_Volue_cubic_ang 390.83

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 3.0800671864631717

OPENEYE_Name methyl (~{E})-3-(6-benzyloxy-2-naphthyl)prop-2-enoate

SMILES c1ccc(cc1)COc2ccc3cc(ccc3c2)C=CC(=O)OC

Canonical_SMILES COC(=O)/C=C/c1ccc2c(c1)ccc(c2)OCc1ccccc1

InChI 1/C21H18O3/c1-23-21(22)12-8-16-7-9-19-14-20(11-10-18(19)13-16)24-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3

InChI_3D 1S/C21H18O3/c1-23-21(22)12-8-16-7-9-19-14-20(11-10-18(19)13-16)24-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3/b12-8+

AuxInfo 1/0/N:20,1,2,3,7,8,6,17,4,5,9,18,10,11,21,14,15,12,13,16,19,22,24,23/E:(3,4)(5,6)/rA:42nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;;s5s10;s4s11d12;s6d10;d7s8;s9d11;s14;w17;s18;;s15;d19;s16s21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s20;s20;s20;s21;s21;/rC:4.3383,5.5185,0;5.2059,5.0213,0;3.4709,5.0208,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;5.2062,4.0161,0;3.4712,4.0156,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;4.3389,3.5081,0;3.4735,1.0079,0;-.8653,-.5012,0;-1.732,-.0025,0;-2.5974,-.5037,0;-4.3294,-.5062,0;4.3391,2.5081,0;-2.5959,-1.5037,0;4.3394,1.5081,0;-3.4641,-.0049,0;4.3382,6.0185,0;5.6385,5.272,0;3.0382,5.2713,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;5.64,3.7675,0;3.0375,3.7668,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.8646,-1.0012,0;-1.7328,.4975,0;-4.58,-.0735,0;-4.7621,-.7568,0;-4.0788,-.9388,0;4.8391,2.5083,0;3.8391,2.508,0;

Duplicates ChEBI188540

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188540.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188540.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188540.sdf

Formula	C₂₁H₁₈O₃
MW	318.37
InChIKey	TYTTWRFBYYJOFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	5.05
logP	4.605
PSA	35.53
MR	95.917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.42884
PM7_Total_Energy_ev	-3706.92245
PM7_Electronic_Energy_ev	-25447.55165
PM7_Dipole_Debye	2.7802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	365.44
PM7_COSMO_Volue_cubic_ang	390.83
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	3.0800671864631717
OPENEYE_Name	methyl (~{E})-3-(6-benzyloxy-2-naphthyl)prop-2-enoate
SMILES	c1ccc(cc1)COc2ccc3cc(ccc3c2)C=CC(=O)OC
Canonical_SMILES	COC(=O)/C=C/c1ccc2c(c1)ccc(c2)OCc1ccccc1
InChI	1/C21H18O3/c1-23-21(22)12-8-16-7-9-19-14-20(11-10-18(19)13-16)24-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3
InChI_3D	1S/C21H18O3/c1-23-21(22)12-8-16-7-9-19-14-20(11-10-18(19)13-16)24-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3/b12-8+
AuxInfo	1/0/N:20,1,2,3,7,8,6,17,4,5,9,18,10,11,21,14,15,12,13,16,19,22,24,23/E:(3,4)(5,6)/rA:42nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;;s5s10;s4s11d12;s6d10;d7s8;s9d11;s14;w17;s18;;s15;d19;s16s21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s20;s20;s20;s21;s21;/rC:4.3383,5.5185,0;5.2059,5.0213,0;3.4709,5.0208,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;5.2062,4.0161,0;3.4712,4.0156,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;4.3389,3.5081,0;3.4735,1.0079,0;-.8653,-.5012,0;-1.732,-.0025,0;-2.5974,-.5037,0;-4.3294,-.5062,0;4.3391,2.5081,0;-2.5959,-1.5037,0;4.3394,1.5081,0;-3.4641,-.0049,0;4.3382,6.0185,0;5.6385,5.272,0;3.0382,5.2713,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;5.64,3.7675,0;3.0375,3.7668,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.8646,-1.0012,0;-1.7328,.4975,0;-4.58,-.0735,0;-4.7621,-.7568,0;-4.0788,-.9388,0;4.8391,2.5083,0;3.8391,2.508,0;
Duplicates	ChEBI188540
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188540.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188540.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188540.sdf