CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191031 (104895)

Formula C₁₉H₂₀O₄

MW 312.36

InChIKey WHMKGWDMDYPXRP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 3.9169

PSA 44.76

MR 90.6905

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.68651

PM7_Total_Energy_ev -3783.37037

PM7_Electronic_Energy_ev -27270.24896

PM7_Dipole_Debye 2.98503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -0.37

PM7_COSMO_Area_square_ang 357.23

PM7_COSMO_Volue_cubic_ang 389.44

PM7_Electron_Affinity_ev 0.37

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 2.563713957759412

OPENEYE_Name (~{E})-3-(p-tolyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2c(cc(cc2OC)OC)OC)C

Canonical_SMILES COc1cc(OC)cc(c1C(=O)/C=C/c1ccc(cc1)C)OC

InChI 1/C19H20O4/c1-13-5-7-14(8-6-13)9-10-16(20)19-17(22-3)11-15(21-2)12-18(19)23-4/h5-12H,1-4H3

InChI_3D 1S/C19H20O4/c1-13-5-7-14(8-6-13)9-10-16(20)19-17(22-3)11-15(21-2)12-18(19)23-4/h5-12H,1-4H3/b10-9+

AuxInfo 1/0/N:16,17,18,19,3,4,1,2,13,14,5,6,9,7,10,15,11,12,8,20,21,22,23/E:(3,4)(5,6)(7,8)(11,12)(17,18)(22,23)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;s9;;;;d15;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5951,-4.5053,0;-3.467,-3.0051,0;;-1.7321,-3,0;0,2.0104,0;-3.4641,-4.0103,0;-1.7291,-4.0052,0;-2.601,-2.4949,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;0,3.0104,0;-4.3235,-5.5141,0;-.8608,-5.5039,0;-3.4715,-.9974,0;0,-3,0;-4.3279,-4.5141,0;-.8623,-4.5039,0;-2.604,-1.4949,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5936,-5.0053,0;-3.9015,-2.7577,0;.433,-1.25,0;-1.299,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.8235,-5.5119,0;-4.8235,-5.5163,0;-4.3213,-6.0141,0;-1.3608,-5.5046,0;-.3608,-5.5031,0;-.8601,-6.0039,0;-3.7202,-1.4312,0;-3.2228,-.5637,0;-3.9052,-.7487,0;

Duplicates ChEBI191031

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191031.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191031.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191031.sdf

Formula	C₁₉H₂₀O₄
MW	312.36
InChIKey	WHMKGWDMDYPXRP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	3.9169
PSA	44.76
MR	90.6905
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.68651
PM7_Total_Energy_ev	-3783.37037
PM7_Electronic_Energy_ev	-27270.24896
PM7_Dipole_Debye	2.98503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-0.37
PM7_COSMO_Area_square_ang	357.23
PM7_COSMO_Volue_cubic_ang	389.44
PM7_Electron_Affinity_ev	0.37
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	2.563713957759412
OPENEYE_Name	(~{E})-3-(p-tolyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2c(cc(cc2OC)OC)OC)C
Canonical_SMILES	COc1cc(OC)cc(c1C(=O)/C=C/c1ccc(cc1)C)OC
InChI	1/C19H20O4/c1-13-5-7-14(8-6-13)9-10-16(20)19-17(22-3)11-15(21-2)12-18(19)23-4/h5-12H,1-4H3
InChI_3D	1S/C19H20O4/c1-13-5-7-14(8-6-13)9-10-16(20)19-17(22-3)11-15(21-2)12-18(19)23-4/h5-12H,1-4H3/b10-9+
AuxInfo	1/0/N:16,17,18,19,3,4,1,2,13,14,5,6,9,7,10,15,11,12,8,20,21,22,23/E:(3,4)(5,6)(7,8)(11,12)(17,18)(22,23)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;s9;;;;d15;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5951,-4.5053,0;-3.467,-3.0051,0;;-1.7321,-3,0;0,2.0104,0;-3.4641,-4.0103,0;-1.7291,-4.0052,0;-2.601,-2.4949,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;0,3.0104,0;-4.3235,-5.5141,0;-.8608,-5.5039,0;-3.4715,-.9974,0;0,-3,0;-4.3279,-4.5141,0;-.8623,-4.5039,0;-2.604,-1.4949,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5936,-5.0053,0;-3.9015,-2.7577,0;.433,-1.25,0;-1.299,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.8235,-5.5119,0;-4.8235,-5.5163,0;-4.3213,-6.0141,0;-1.3608,-5.5046,0;-.3608,-5.5031,0;-.8601,-6.0039,0;-3.7202,-1.4312,0;-3.2228,-.5637,0;-3.9052,-.7487,0;
Duplicates	ChEBI191031
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191031.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191031.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191031.sdf