CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197273 (2540133)

Formula C₁₇H₁₉NO₃

MW 285.34

InChIKey UAQVNQROENDNGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.6827

PSA 61.55

MR 83.3189

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.71191

PM7_Total_Energy_ev -3415.8706

PM7_Electronic_Energy_ev -23740.04891

PM7_Dipole_Debye 3.85704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 325.73

PM7_COSMO_Volue_cubic_ang 354.51

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -4.377

PM7_Electronigativity_ev 4.377

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 2.2391455119214587

OPENEYE_Name 1-(4-aminophenyl)-3-(2,3-dimethoxyphenyl)propan-1-one

SMILES c1cc(c(c(c1)OC)OC)CCC(=O)c2ccc(cc2)N

Canonical_SMILES COc1cccc(c1OC)CCC(=O)c1ccc(cc1)N

InChI 1/C17H19NO3/c1-20-16-5-3-4-13(17(16)21-2)8-11-15(19)12-6-9-14(18)10-7-12/h3-7,9-10H,8,11,18H2,1-2H3

InChI_3D 1S/C17H19NO3/c1-20-16-5-3-4-13(17(16)21-2)8-11-15(19)12-6-9-14(18)10-7-12/h3-7,9-10H,8,11,18H2,1-2H3

AuxInfo 1/0/N:14,15,1,4,7,2,3,16,5,6,17,8,9,10,13,11,12,18,19,20,21/E:(6,7)(9,10)/rA:40nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d7;d9s11;s8;;;s9;s13s16;s10;d13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-4.9793,1.8655,0;-5.8512,3.3655,0;-.8675,.4975,0;-5.8483,1.3604,0;-6.7203,2.8604,0;.8675,.4975,0;-4.9852,2.8656,0;-.8675,1.5027,0;-6.7232,1.8552,0;.8675,1.5027,0;0,2.0104,0;-4.1206,3.3681,0;1.7379,3.0001,0;-.866,3.5104,0;-2.3856,2.3732,0;-3.2531,2.8707,0;-7.5878,1.3527,0;-4.1236,4.3681,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-4.5452,1.6175,0;-5.852,3.8655,0;-1.3001,.2469,0;-5.8454,.8604,0;-7.1533,3.1104,0;1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.1369,2.807,0;-2.6343,1.9395,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-7.5863,.8527,0;-8.0215,1.6014,0;

Duplicates CHEMBL5197273

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197273.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197273.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197273.sdf

Formula	C₁₇H₁₉NO₃
MW	285.34
InChIKey	UAQVNQROENDNGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.6827
PSA	61.55
MR	83.3189
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.71191
PM7_Total_Energy_ev	-3415.8706
PM7_Electronic_Energy_ev	-23740.04891
PM7_Dipole_Debye	3.85704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	325.73
PM7_COSMO_Volue_cubic_ang	354.51
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-4.377
PM7_Electronigativity_ev	4.377
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	2.2391455119214587
OPENEYE_Name	1-(4-aminophenyl)-3-(2,3-dimethoxyphenyl)propan-1-one
SMILES	c1cc(c(c(c1)OC)OC)CCC(=O)c2ccc(cc2)N
Canonical_SMILES	COc1cccc(c1OC)CCC(=O)c1ccc(cc1)N
InChI	1/C17H19NO3/c1-20-16-5-3-4-13(17(16)21-2)8-11-15(19)12-6-9-14(18)10-7-12/h3-7,9-10H,8,11,18H2,1-2H3
InChI_3D	1S/C17H19NO3/c1-20-16-5-3-4-13(17(16)21-2)8-11-15(19)12-6-9-14(18)10-7-12/h3-7,9-10H,8,11,18H2,1-2H3
AuxInfo	1/0/N:14,15,1,4,7,2,3,16,5,6,17,8,9,10,13,11,12,18,19,20,21/E:(6,7)(9,10)/rA:40nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d7;d9s11;s8;;;s9;s13s16;s10;d13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-4.9793,1.8655,0;-5.8512,3.3655,0;-.8675,.4975,0;-5.8483,1.3604,0;-6.7203,2.8604,0;.8675,.4975,0;-4.9852,2.8656,0;-.8675,1.5027,0;-6.7232,1.8552,0;.8675,1.5027,0;0,2.0104,0;-4.1206,3.3681,0;1.7379,3.0001,0;-.866,3.5104,0;-2.3856,2.3732,0;-3.2531,2.8707,0;-7.5878,1.3527,0;-4.1236,4.3681,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-4.5452,1.6175,0;-5.852,3.8655,0;-1.3001,.2469,0;-5.8454,.8604,0;-7.1533,3.1104,0;1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.1369,2.807,0;-2.6343,1.9395,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-7.5863,.8527,0;-8.0215,1.6014,0;
Duplicates	CHEMBL5197273
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197273.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197273.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197273.sdf