CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192291 (2534662)

Formula C₂₂H₂₁NO₄

MW 363.41

InChIKey AATAFKDFCZVMJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 4.7738

PSA 70.78

MR 105.633

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.70389

PM7_Total_Energy_ev -4351.82444

PM7_Electronic_Energy_ev -33417.20702

PM7_Dipole_Debye 5.72113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 395.05

PM7_COSMO_Volue_cubic_ang 438.09

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 2.7583393872394186

OPENEYE_Name [2-amino-4-(3,5-dimethoxyphenyl)phenyl]-(3-methoxyphenyl)methanone

SMILES c1cc(cc(c1)OC)C(=O)c2ccc(cc2N)c3cc(cc(c3)OC)OC

Canonical_SMILES COc1cccc(c1)C(=O)c1ccc(cc1N)c1cc(OC)cc(c1)OC

InChI 1/C22H21NO4/c1-25-17-6-4-5-15(9-17)22(24)20-8-7-14(12-21(20)23)16-10-18(26-2)13-19(11-16)27-3/h4-13H,23H2,1-3H3

InChI_3D 1S/C22H21NO4/c1-25-17-6-4-5-15(9-17)22(24)20-8-7-14(12-21(20)23)16-10-18(26-2)13-19(11-16)27-3/h4-13H,23H2,1-3H3

AuxInfo 1/0/N:20,21,22,1,3,5,2,4,9,7,8,6,10,11,13,12,16,17,18,14,15,19,23,24,25,26,27/E:(2,3)(10,11)(18,19)(26,27)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;;s2d6;d7s8s11;s3d9;s4;s6d14;d5s9;s7d10;d8s10;s13s14;;;;s15;d19;s16s20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:-.8675,.4975,0;4.7638,1.9971,0;;3.8971,1.4983,0;-.8675,1.5027,0;5.6336,.4957,0;7.3649,1.5073,0;6.4951,3.0087,0;.8675,1.5027,0;8.2301,3.0113,0;5.6321,1.5009,0;6.4966,2.0035,0;.8675,.4975,0;3.8986,.4931,0;4.7668,-.0133,0;0,2.0104,0;8.2316,2.0061,0;7.3619,3.5177,0;2.3818,-.3797,0;-.866,3.5104,0;9.0977,.5061,0;6.4936,5.0164,0;4.7683,-1.0133,0;2.3803,-1.3797,0;0,3.0104,0;9.0977,1.5061,0;7.3604,4.5177,0;-1.3001,.2469,0;4.7631,2.4971,0;0,-.5,0;3.4641,1.7483,0;-1.3012,1.7514,0;6.0677,.2476,0;7.3656,1.0073,0;6.061,3.2567,0;1.3012,1.7514,0;8.6635,3.2606,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;8.5977,.5061,0;9.5977,.5061,0;9.0977,.0061,0;6.2442,4.583,0;6.7429,5.4497,0;6.0602,5.2657,0;4.3357,-1.2639,0;5.2017,-1.2626,0;

Duplicates CHEMBL5192291

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192291.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192291.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192291.sdf

Formula	C₂₂H₂₁NO₄
MW	363.41
InChIKey	AATAFKDFCZVMJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	4.7738
PSA	70.78
MR	105.633
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.70389
PM7_Total_Energy_ev	-4351.82444
PM7_Electronic_Energy_ev	-33417.20702
PM7_Dipole_Debye	5.72113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	395.05
PM7_COSMO_Volue_cubic_ang	438.09
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	2.7583393872394186
OPENEYE_Name	[2-amino-4-(3,5-dimethoxyphenyl)phenyl]-(3-methoxyphenyl)methanone
SMILES	c1cc(cc(c1)OC)C(=O)c2ccc(cc2N)c3cc(cc(c3)OC)OC
Canonical_SMILES	COc1cccc(c1)C(=O)c1ccc(cc1N)c1cc(OC)cc(c1)OC
InChI	1/C22H21NO4/c1-25-17-6-4-5-15(9-17)22(24)20-8-7-14(12-21(20)23)16-10-18(26-2)13-19(11-16)27-3/h4-13H,23H2,1-3H3
InChI_3D	1S/C22H21NO4/c1-25-17-6-4-5-15(9-17)22(24)20-8-7-14(12-21(20)23)16-10-18(26-2)13-19(11-16)27-3/h4-13H,23H2,1-3H3
AuxInfo	1/0/N:20,21,22,1,3,5,2,4,9,7,8,6,10,11,13,12,16,17,18,14,15,19,23,24,25,26,27/E:(2,3)(10,11)(18,19)(26,27)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;;s2d6;d7s8s11;s3d9;s4;s6d14;d5s9;s7d10;d8s10;s13s14;;;;s15;d19;s16s20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:-.8675,.4975,0;4.7638,1.9971,0;;3.8971,1.4983,0;-.8675,1.5027,0;5.6336,.4957,0;7.3649,1.5073,0;6.4951,3.0087,0;.8675,1.5027,0;8.2301,3.0113,0;5.6321,1.5009,0;6.4966,2.0035,0;.8675,.4975,0;3.8986,.4931,0;4.7668,-.0133,0;0,2.0104,0;8.2316,2.0061,0;7.3619,3.5177,0;2.3818,-.3797,0;-.866,3.5104,0;9.0977,.5061,0;6.4936,5.0164,0;4.7683,-1.0133,0;2.3803,-1.3797,0;0,3.0104,0;9.0977,1.5061,0;7.3604,4.5177,0;-1.3001,.2469,0;4.7631,2.4971,0;0,-.5,0;3.4641,1.7483,0;-1.3012,1.7514,0;6.0677,.2476,0;7.3656,1.0073,0;6.061,3.2567,0;1.3012,1.7514,0;8.6635,3.2606,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;8.5977,.5061,0;9.5977,.5061,0;9.0977,.0061,0;6.2442,4.583,0;6.7429,5.4497,0;6.0602,5.2657,0;4.3357,-1.2639,0;5.2017,-1.2626,0;
Duplicates	CHEMBL5192291
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192291.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192291.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192291.sdf