CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191029 (104894)

Formula C₂₀H₂₃NO₄

MW 341.41

InChIKey VPSSTEFJODQSHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 3.6745

PSA 48

MR 99.9315

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.37316

PM7_Total_Energy_ev -4132.45478

PM7_Electronic_Energy_ev -31117.78197

PM7_Dipole_Debye 3.90169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.806

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 387.58

PM7_COSMO_Volue_cubic_ang 425.4

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 7.806

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -3.932

PM7_Electronigativity_ev 3.932

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 1.9954341765616934

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

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

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

InChI 1/C20H23NO4/c1-21(2)15-9-6-14(7-10-15)8-11-17(22)20-18(24-4)12-16(23-3)13-19(20)25-5/h6-13H,1-5H3

InChI_3D 1S/C20H23NO4/c1-21(2)15-9-6-14(7-10-15)8-11-17(22)20-18(24-4)12-16(23-3)13-19(20)25-5/h6-13H,1-5H3/b11-8+

AuxInfo 1/0/N:16,17,18,19,20,1,2,13,3,4,14,5,6,7,9,10,15,11,12,8,21,22,23,24,25/E:(1,2)(4,5)(6,7)(9,10)(12,13)(18,19)(24,25)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;;;;;;s9s16s17;d15;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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;-.8608,-5.5039,0;-3.4715,-.9974,0;0,3.0104,0;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;-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;-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 ChEBI191029

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191029.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191029.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191029.sdf

Formula	C₂₀H₂₃NO₄
MW	341.41
InChIKey	VPSSTEFJODQSHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	3.6745
PSA	48
MR	99.9315
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.37316
PM7_Total_Energy_ev	-4132.45478
PM7_Electronic_Energy_ev	-31117.78197
PM7_Dipole_Debye	3.90169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.806
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	387.58
PM7_COSMO_Volue_cubic_ang	425.4
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	7.806
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-3.932
PM7_Electronigativity_ev	3.932
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	1.9954341765616934
OPENEYE_Name	(~{E})-3-[4-(dimethylamino)phenyl]-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2c(cc(cc2OC)OC)OC)N(C)C
Canonical_SMILES	COc1cc(OC)cc(c1C(=O)/C=C/c1ccc(cc1)N(C)C)OC
InChI	1/C20H23NO4/c1-21(2)15-9-6-14(7-10-15)8-11-17(22)20-18(24-4)12-16(23-3)13-19(20)25-5/h6-13H,1-5H3
InChI_3D	1S/C20H23NO4/c1-21(2)15-9-6-14(7-10-15)8-11-17(22)20-18(24-4)12-16(23-3)13-19(20)25-5/h6-13H,1-5H3/b11-8+
AuxInfo	1/0/N:16,17,18,19,20,1,2,13,3,4,14,5,6,7,9,10,15,11,12,8,21,22,23,24,25/E:(1,2)(4,5)(6,7)(9,10)(12,13)(18,19)(24,25)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;;;;;;s9s16s17;d15;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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;-.8608,-5.5039,0;-3.4715,-.9974,0;0,3.0104,0;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;-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;-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	ChEBI191029
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191029.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191029.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191029.sdf