CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100284 (304)

Formula C₂₀H₁₇NO₃

MW 319.36

InChIKey BRMQCHMFBRFXFO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 4.0139

PSA 69.56

MR 94.1552

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.00902

PM7_Total_Energy_ev -3757.09041

PM7_Electronic_Energy_ev -27242.17757

PM7_Dipole_Debye 3.16697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.726

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 345.46

PM7_COSMO_Volue_cubic_ang 378.71

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 7.726

PM7_Energy_Gap_ev 6.952

PM7_Global_Hardness_ev 3.476

PM7_Global_Softness_ev 0.28768699654775604

PM7_Chemical_Potential_ev -4.25

PM7_Electronigativity_ev 4.25

PM7_Back_Donation_Energy_ev -0.869

PM7_Electrophilicity_ev 2.5981731875719216

OPENEYE_Name [3-(benzylamino)-2,4-dihydroxy-phenyl]-phenyl-methanone

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

Canonical_SMILES O=C(c1ccc(c(c1O)NCc1ccccc1)O)c1ccccc1

InChI 1/C20H17NO3/c22-17-12-11-16(19(23)15-9-5-2-6-10-15)20(24)18(17)21-13-14-7-3-1-4-8-14/h1-12,21-22,24H,13H2

InChI_3D 1S/C20H17NO3/c22-17-12-11-16(19(23)15-9-5-2-6-10-15)20(24)18(17)21-13-14-7-3-1-4-8-14/h1-12,21-22,24H,13H2

AuxInfo 1/0/N:2,1,5,6,3,4,10,11,7,8,9,12,20,15,13,14,17,16,19,18,21,23,22,24/E:(3,4)(5,6)(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d6;d9;d7s8;s9;d10s11;;s12d16;d14s16;s13s14;s15;s16s20;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s23;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;-.8808,7.2655,0;-1.7439,6.7604,0;.866,4.2604,0;-3.4752,5.7514,0;.0015,5.7681,0;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;-1.1333,7.697,0;-.6282,6.8339,0;-2.1783,7.0078,0;-3.4774,6.2514,0;.4352,5.5194,0;

Duplicates CHEMBL100284

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100284.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100284.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100284.sdf

Formula	C₂₀H₁₇NO₃
MW	319.36
InChIKey	BRMQCHMFBRFXFO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	4.0139
PSA	69.56
MR	94.1552
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.00902
PM7_Total_Energy_ev	-3757.09041
PM7_Electronic_Energy_ev	-27242.17757
PM7_Dipole_Debye	3.16697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.726
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	345.46
PM7_COSMO_Volue_cubic_ang	378.71
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	7.726
PM7_Energy_Gap_ev	6.952
PM7_Global_Hardness_ev	3.476
PM7_Global_Softness_ev	0.28768699654775604
PM7_Chemical_Potential_ev	-4.25
PM7_Electronigativity_ev	4.25
PM7_Back_Donation_Energy_ev	-0.869
PM7_Electrophilicity_ev	2.5981731875719216
OPENEYE_Name	[3-(benzylamino)-2,4-dihydroxy-phenyl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2ccc(c(c2O)NCc3ccccc3)O
Canonical_SMILES	O=C(c1ccc(c(c1O)NCc1ccccc1)O)c1ccccc1
InChI	1/C20H17NO3/c22-17-12-11-16(19(23)15-9-5-2-6-10-15)20(24)18(17)21-13-14-7-3-1-4-8-14/h1-12,21-22,24H,13H2
InChI_3D	1S/C20H17NO3/c22-17-12-11-16(19(23)15-9-5-2-6-10-15)20(24)18(17)21-13-14-7-3-1-4-8-14/h1-12,21-22,24H,13H2
AuxInfo	1/0/N:2,1,5,6,3,4,10,11,7,8,9,12,20,15,13,14,17,16,19,18,21,23,22,24/E:(3,4)(5,6)(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d6;d9;d7s8;s9;d10s11;;s12d16;d14s16;s13s14;s15;s16s20;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s23;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;-.8808,7.2655,0;-1.7439,6.7604,0;.866,4.2604,0;-3.4752,5.7514,0;.0015,5.7681,0;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;-1.1333,7.697,0;-.6282,6.8339,0;-2.1783,7.0078,0;-3.4774,6.2514,0;.4352,5.5194,0;
Duplicates	CHEMBL100284
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100284.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100284.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100284.sdf