CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08330 (7918)

Formula C₁₉H₁₈O₃

MW 294.35

InChIKey VEJCBCPEURAYAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

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 4.31

logP 4.0173

PSA 35.53

MR 88.694

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.90866

PM7_Total_Energy_ev -3460.98732

PM7_Electronic_Energy_ev -25149.71579

PM7_Dipole_Debye 1.49423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 331.42

PM7_COSMO_Volue_cubic_ang 375.61

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 8.743

PM7_Global_Hardness_ev 4.3715

PM7_Global_Softness_ev 0.22875443211712226

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -1.092875

PM7_Electrophilicity_ev 2.4587821399977123

OPENEYE_Name methyl (~{E})-3-methoxy-2-[2-[(~{E})-styryl]phenyl]prop-2-enoate

SMILES c1ccc(cc1)C=Cc2ccccc2C(=COC)C(=O)OC

Canonical_SMILES CO/C=C(c1ccccc1/C=C/c1ccccc1)/C(=O)OC

InChI 1/C19H18O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3

InChI_3D 1S/C19H18O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3/b13-12+,18-14+

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,7,8,9,13,14,15,10,11,12,16,17,20,21,22/E:(4,5)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11w13;;s12w15;s16;;;d17;s15s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;.006,6.7605,0;-.8571,7.2655,0;-.8675,1.5027,0;.8675,1.5027,0;.006,5.7604,0;-1.7291,6.7655,0;0,2.0104,0;-.866,5.2604,0;-1.738,5.7604,0;0,3.0104,0;-.866,3.5104,0;-2.6084,4.263,0;-2.6055,5.263,0;-3.47,5.7655,0;-3.4789,2.7655,0;-4.3316,7.2681,0;-4.3375,5.2681,0;-3.4759,3.7655,0;-3.4671,6.7655,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4398,7.0092,0;-.8549,7.7655,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4386,5.5098,0;-2.1606,7.0181,0;.433,3.2604,0;-1.299,3.2604,0;-2.1762,4.0117,0;-2.9789,2.7641,0;-3.9789,2.767,0;-3.4804,2.2655,0;-4.0803,7.7003,0;-4.5829,6.8358,0;-4.7639,7.5193,0;

Duplicates DB08330

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08330.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08330.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08330.sdf

Formula	C₁₉H₁₈O₃
MW	294.35
InChIKey	VEJCBCPEURAYAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
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	4.31
logP	4.0173
PSA	35.53
MR	88.694
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.90866
PM7_Total_Energy_ev	-3460.98732
PM7_Electronic_Energy_ev	-25149.71579
PM7_Dipole_Debye	1.49423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	331.42
PM7_COSMO_Volue_cubic_ang	375.61
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	8.743
PM7_Global_Hardness_ev	4.3715
PM7_Global_Softness_ev	0.22875443211712226
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-1.092875
PM7_Electrophilicity_ev	2.4587821399977123
OPENEYE_Name	methyl (~{E})-3-methoxy-2-[2-[(~{E})-styryl]phenyl]prop-2-enoate
SMILES	c1ccc(cc1)C=Cc2ccccc2C(=COC)C(=O)OC
Canonical_SMILES	CO/C=C(c1ccccc1/C=C/c1ccccc1)/C(=O)OC
InChI	1/C19H18O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3
InChI_3D	1S/C19H18O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3/b13-12+,18-14+
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,7,8,9,13,14,15,10,11,12,16,17,20,21,22/E:(4,5)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11w13;;s12w15;s16;;;d17;s15s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;.006,6.7605,0;-.8571,7.2655,0;-.8675,1.5027,0;.8675,1.5027,0;.006,5.7604,0;-1.7291,6.7655,0;0,2.0104,0;-.866,5.2604,0;-1.738,5.7604,0;0,3.0104,0;-.866,3.5104,0;-2.6084,4.263,0;-2.6055,5.263,0;-3.47,5.7655,0;-3.4789,2.7655,0;-4.3316,7.2681,0;-4.3375,5.2681,0;-3.4759,3.7655,0;-3.4671,6.7655,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4398,7.0092,0;-.8549,7.7655,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4386,5.5098,0;-2.1606,7.0181,0;.433,3.2604,0;-1.299,3.2604,0;-2.1762,4.0117,0;-2.9789,2.7641,0;-3.9789,2.767,0;-3.4804,2.2655,0;-4.0803,7.7003,0;-4.5829,6.8358,0;-4.7639,7.5193,0;
Duplicates	DB08330
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08330.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08330.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08330.sdf