CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191037 (104899)

Formula C₁₉H₂₁NO₄

MW 327.38

InChIKey AJBXYCXQFLOEKN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.3715

PSA 59

MR 95.4625

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.18365

PM7_Total_Energy_ev -3983.12605

PM7_Electronic_Energy_ev -29008.62218

PM7_Dipole_Debye 7.47258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.971

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 361.33

PM7_COSMO_Volue_cubic_ang 401.09

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 7.971

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -4.265

PM7_Electronigativity_ev 4.265

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 2.4541587965461416

OPENEYE_Name (~{E})-3-[4-(dimethylamino)phenyl]-1-(2-hydroxy-4,6-dimethoxy-phenyl)prop-2-en-1-one

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

Canonical_SMILES COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)N(C)C

InChI 1/C19H21NO4/c1-20(2)14-8-5-13(6-9-14)7-10-16(21)19-17(22)11-15(23-3)12-18(19)24-4/h5-12,22H,1-4H3

InChI_3D 1S/C19H21NO4/c1-20(2)14-8-5-13(6-9-14)7-10-16(21)19-17(22)11-15(23-3)12-18(19)24-4/h5-12,22H,1-4H3/b10-7+

AuxInfo 1/0/N:16,17,18,19,1,2,13,3,4,14,5,6,7,9,10,15,11,12,8,20,21,22,23,24/E:(1,2)(5,6)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;;;;;s9s16s17;d15;s11;s10s18;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/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;-.866,3.5104,0;.866,3.5104,0;-4.3235,-5.5141,0;-3.4715,-.9974,0;0,3.0104,0;0,-3,0;-.8623,-4.5039,0;-4.3279,-4.5141,0;-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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-3.8235,-5.5119,0;-4.8235,-5.5163,0;-4.3213,-6.0141,0;-3.7202,-1.4312,0;-3.2228,-.5637,0;-3.9052,-.7487,0;-.4297,-4.2532,0;

Duplicates ChEBI191037

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191037.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191037.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191037.sdf

Formula	C₁₉H₂₁NO₄
MW	327.38
InChIKey	AJBXYCXQFLOEKN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.3715
PSA	59
MR	95.4625
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.18365
PM7_Total_Energy_ev	-3983.12605
PM7_Electronic_Energy_ev	-29008.62218
PM7_Dipole_Debye	7.47258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.971
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	361.33
PM7_COSMO_Volue_cubic_ang	401.09
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	7.971
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-4.265
PM7_Electronigativity_ev	4.265
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	2.4541587965461416
OPENEYE_Name	(~{E})-3-[4-(dimethylamino)phenyl]-1-(2-hydroxy-4,6-dimethoxy-phenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2c(cc(cc2OC)OC)O)N(C)C
Canonical_SMILES	COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)N(C)C
InChI	1/C19H21NO4/c1-20(2)14-8-5-13(6-9-14)7-10-16(21)19-17(22)11-15(23-3)12-18(19)24-4/h5-12,22H,1-4H3
InChI_3D	1S/C19H21NO4/c1-20(2)14-8-5-13(6-9-14)7-10-16(21)19-17(22)11-15(23-3)12-18(19)24-4/h5-12,22H,1-4H3/b10-7+
AuxInfo	1/0/N:16,17,18,19,1,2,13,3,4,14,5,6,7,9,10,15,11,12,8,20,21,22,23,24/E:(1,2)(5,6)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;;;;;s9s16s17;d15;s11;s10s18;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/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;-.866,3.5104,0;.866,3.5104,0;-4.3235,-5.5141,0;-3.4715,-.9974,0;0,3.0104,0;0,-3,0;-.8623,-4.5039,0;-4.3279,-4.5141,0;-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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-3.8235,-5.5119,0;-4.8235,-5.5163,0;-4.3213,-6.0141,0;-3.7202,-1.4312,0;-3.2228,-.5637,0;-3.9052,-.7487,0;-.4297,-4.2532,0;
Duplicates	ChEBI191037
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191037.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191037.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191037.sdf