CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101761 (1895)

Formula C₂₁H₁₉NO₃

MW 333.39

InChIKey BHPBVWCEAQVCTJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.3169

PSA 58.56

MR 98.6242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.71534

PM7_Total_Energy_ev -3906.56743

PM7_Electronic_Energy_ev -29614.52774

PM7_Dipole_Debye 3.17546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.851

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 361.11

PM7_COSMO_Volue_cubic_ang 404.2

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 7.851

PM7_Energy_Gap_ev 7.022

PM7_Global_Hardness_ev 3.511

PM7_Global_Softness_ev 0.28481913984619767

PM7_Chemical_Potential_ev -4.34

PM7_Electronigativity_ev 4.34

PM7_Back_Donation_Energy_ev -0.87775

PM7_Electrophilicity_ev 2.6823696952435205

OPENEYE_Name [3-(benzylamino)-2-hydroxy-4-methoxy-phenyl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2ccc(c(c2O)NCc3ccccc3)OC

Canonical_SMILES COc1ccc(c(c1NCc1ccccc1)O)C(=O)c1ccccc1

InChI 1/C21H19NO3/c1-25-18-13-12-17(20(23)16-10-6-3-7-11-16)21(24)19(18)22-14-15-8-4-2-5-9-15/h2-13,22,24H,14H2,1H3

InChI_3D 1S/C21H19NO3/c1-25-18-13-12-17(20(23)16-10-6-3-7-11-16)21(24)19(18)22-14-15-8-4-2-5-9-15/h2-13,22,24H,14H2,1H3

AuxInfo 1/0/N:20,2,1,5,6,3,4,10,11,7,8,9,12,21,15,13,14,17,16,19,18,22,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/rA:44nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d6;d9;d7s8;s9;d10s11;;s12d16;d14s16;s13s14;;s15;s16s21;d19;s18;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s24;/rC:;1.7174,8.786,0;-.8675,.4975,0;.8675,.4975,0;.8498,9.2834,0;1.7262,7.786,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-.0177,8.7757,0;.8586,7.2783,0;-2.6011,4.2552,0;0,2.0104,0;-.866,4.2604,0;-.0177,7.7706,0;-1.738,5.7604,0;-2.607,5.2552,0;-.8631,5.2655,0;0,3.7604,0;-4.339,5.2476,0;-.8808,7.2655,0;-1.7439,6.7604,0;.866,4.2604,0;.0015,5.7681,0;-3.4752,5.7514,0;0,-.5,0;2.1489,9.0386,0;-1.3001,.2469,0;1.3001,.2469,0;.8476,9.7834,0;2.161,7.5392,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-.4515,9.0244,0;.863,6.7783,0;-3.0334,4.0039,0;-4.0871,4.8157,0;-4.5909,5.6795,0;-4.7709,4.9957,0;-1.1333,7.697,0;-.6282,6.8339,0;-2.1783,7.0078,0;.4352,5.5194,0;

Duplicates CHEMBL101761

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101761.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101761.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101761.sdf

Formula	C₂₁H₁₉NO₃
MW	333.39
InChIKey	BHPBVWCEAQVCTJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.3169
PSA	58.56
MR	98.6242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.71534
PM7_Total_Energy_ev	-3906.56743
PM7_Electronic_Energy_ev	-29614.52774
PM7_Dipole_Debye	3.17546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.851
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	361.11
PM7_COSMO_Volue_cubic_ang	404.2
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	7.851
PM7_Energy_Gap_ev	7.022
PM7_Global_Hardness_ev	3.511
PM7_Global_Softness_ev	0.28481913984619767
PM7_Chemical_Potential_ev	-4.34
PM7_Electronigativity_ev	4.34
PM7_Back_Donation_Energy_ev	-0.87775
PM7_Electrophilicity_ev	2.6823696952435205
OPENEYE_Name	[3-(benzylamino)-2-hydroxy-4-methoxy-phenyl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2ccc(c(c2O)NCc3ccccc3)OC
Canonical_SMILES	COc1ccc(c(c1NCc1ccccc1)O)C(=O)c1ccccc1
InChI	1/C21H19NO3/c1-25-18-13-12-17(20(23)16-10-6-3-7-11-16)21(24)19(18)22-14-15-8-4-2-5-9-15/h2-13,22,24H,14H2,1H3
InChI_3D	1S/C21H19NO3/c1-25-18-13-12-17(20(23)16-10-6-3-7-11-16)21(24)19(18)22-14-15-8-4-2-5-9-15/h2-13,22,24H,14H2,1H3
AuxInfo	1/0/N:20,2,1,5,6,3,4,10,11,7,8,9,12,21,15,13,14,17,16,19,18,22,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/rA:44nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d6;d9;d7s8;s9;d10s11;;s12d16;d14s16;s13s14;;s15;s16s21;d19;s18;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s24;/rC:;1.7174,8.786,0;-.8675,.4975,0;.8675,.4975,0;.8498,9.2834,0;1.7262,7.786,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-.0177,8.7757,0;.8586,7.2783,0;-2.6011,4.2552,0;0,2.0104,0;-.866,4.2604,0;-.0177,7.7706,0;-1.738,5.7604,0;-2.607,5.2552,0;-.8631,5.2655,0;0,3.7604,0;-4.339,5.2476,0;-.8808,7.2655,0;-1.7439,6.7604,0;.866,4.2604,0;.0015,5.7681,0;-3.4752,5.7514,0;0,-.5,0;2.1489,9.0386,0;-1.3001,.2469,0;1.3001,.2469,0;.8476,9.7834,0;2.161,7.5392,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-.4515,9.0244,0;.863,6.7783,0;-3.0334,4.0039,0;-4.0871,4.8157,0;-4.5909,5.6795,0;-4.7709,4.9957,0;-1.1333,7.697,0;-.6282,6.8339,0;-2.1783,7.0078,0;.4352,5.5194,0;
Duplicates	CHEMBL101761
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101761.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101761.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101761.sdf