CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199558 (2542538)

Formula C₁₇H₁₈N₂O₂

MW 282.34

InChIKey MPXAEYSGFKRDQM-GPQMBLKYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.8304

PSA 57.5

MR 84.0445

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.96751

PM7_Total_Energy_ev -3294.17542

PM7_Electronic_Energy_ev -23345.54598

PM7_Dipole_Debye 7.95919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 313.34

PM7_COSMO_Volue_cubic_ang 345.56

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 2.6680317902420283

OPENEYE_Name 3-[4-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-2~{H}-pyrrolo[1,2-a]pyrazin-1-one

SMILES c1cc(ccc1c2cn3c(ccc3C)c(=O)[nH]2)C(C)(C)O

Canonical_SMILES O=c1[nH]c(cn2c1ccc2C)c1ccc(cc1)C(O)(C)C

InChI 1/C17H18N2O2/c1-11-4-9-15-16(20)18-14(10-19(11)15)12-5-7-13(8-6-12)17(2,3)21/h4-10,21H,1-3H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H18N2O2/c1-11-4-9-15-16(20)18-14(10-19(11)15)12-5-7-13(8-6-12)17(2,3)21/h4-10,21H,1-3H3,(H,18,20)

AuxInfo 1/1/N:14,15,16,6,1,2,3,4,5,11,10,7,8,12,9,13,17,19,18,20,21/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s7d11;s9;s10;;;s8s15s16;s9s10s11;s12s13;d13;s17;s1;s2;s3;s4;s5;s6;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s21;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8675,.4975,0;-2.6115,1.4976,0;1.736,-1.0071,0;2.6938,.311,0;.868,.5079,0;;.868,-1.5037,0;3.0029,1.262,0;-4.627,1.5007,0;-4.997,2.8657,0;-4.1295,2.3682,0;1.736,0,0;0,-1.0058,0;.8674,-2.5037,0;-3.6321,3.2357,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;2.8483,-1.7939,0;3.7858,-.5036,0;.868,1.0079,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;-5.0608,1.7495,0;-4.1933,1.252,0;-4.8758,1.067,0;-5.2458,2.4319,0;-4.7483,3.2994,0;-5.4308,3.1144,0;-.4327,-1.2564,0;-3.8833,3.668,0;

Duplicates CHEMBL5199558

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199558.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199558.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199558.sdf

Formula	C₁₇H₁₈N₂O₂
MW	282.34
InChIKey	MPXAEYSGFKRDQM-GPQMBLKYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.8304
PSA	57.5
MR	84.0445
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.96751
PM7_Total_Energy_ev	-3294.17542
PM7_Electronic_Energy_ev	-23345.54598
PM7_Dipole_Debye	7.95919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	313.34
PM7_COSMO_Volue_cubic_ang	345.56
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	2.6680317902420283
OPENEYE_Name	3-[4-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-2~{H}-pyrrolo[1,2-a]pyrazin-1-one
SMILES	c1cc(ccc1c2cn3c(ccc3C)c(=O)[nH]2)C(C)(C)O
Canonical_SMILES	O=c1[nH]c(cn2c1ccc2C)c1ccc(cc1)C(O)(C)C
InChI	1/C17H18N2O2/c1-11-4-9-15-16(20)18-14(10-19(11)15)12-5-7-13(8-6-12)17(2,3)21/h4-10,21H,1-3H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H18N2O2/c1-11-4-9-15-16(20)18-14(10-19(11)15)12-5-7-13(8-6-12)17(2,3)21/h4-10,21H,1-3H3,(H,18,20)
AuxInfo	1/1/N:14,15,16,6,1,2,3,4,5,11,10,7,8,12,9,13,17,19,18,20,21/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s7d11;s9;s10;;;s8s15s16;s9s10s11;s12s13;d13;s17;s1;s2;s3;s4;s5;s6;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s21;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8675,.4975,0;-2.6115,1.4976,0;1.736,-1.0071,0;2.6938,.311,0;.868,.5079,0;;.868,-1.5037,0;3.0029,1.262,0;-4.627,1.5007,0;-4.997,2.8657,0;-4.1295,2.3682,0;1.736,0,0;0,-1.0058,0;.8674,-2.5037,0;-3.6321,3.2357,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;2.8483,-1.7939,0;3.7858,-.5036,0;.868,1.0079,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;-5.0608,1.7495,0;-4.1933,1.252,0;-4.8758,1.067,0;-5.2458,2.4319,0;-4.7483,3.2994,0;-5.4308,3.1144,0;-.4327,-1.2564,0;-3.8833,3.668,0;
Duplicates	CHEMBL5199558
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199558.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199558.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199558.sdf