CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104962 (5150)

Formula C₂₁H₂₅N₃O₃

MW 367.45

InChIKey BQYAQGCZKXUPDS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.4987

PSA 72.39

MR 104.046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.84101

PM7_Total_Energy_ev -4361.35472

PM7_Electronic_Energy_ev -35510.8815

PM7_Dipole_Debye 5.68806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 390.56

PM7_COSMO_Volue_cubic_ang 454.36

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 3.2791350931677017

OPENEYE_Name methyl 4-[methyl-(5,5,7,7-tetramethyl-6~{H}-cyclopenta[b]pyrazine-3-carbonyl)amino]benzoate

SMILES c1cc(ccc1C(=O)OC)N(C(=O)c2cnc3c(n2)C(CC3(C)C)(C)C)C

Canonical_SMILES COC(=O)c1ccc(cc1)N(C(=O)c1cnc2c(n1)C(C)(C)CC2(C)C)C

InChI 1/C21H25N3O3/c1-20(2)12-21(3,4)17-16(20)22-11-15(23-17)18(25)24(5)14-9-7-13(8-10-14)19(26)27-6/h7-11H,12H2,1-6H3

InChI_3D 1S/C21H25N3O3/c1-20(2)12-21(3,4)17-16(20)22-11-15(23-17)18(25)24(5)14-9-7-13(8-10-14)19(26)27-6/h7-11H,12H2,1-6H3

AuxInfo 1/0/N:16,17,18,19,20,21,1,2,3,4,5,13,6,7,8,9,10,12,11,14,15,22,23,24,26,25,27/E:(1,2)(3,4)(7,8)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;s6;s8;;s9s13;s10s13;s14;s14;s15;s15;;;s5d9;s8d10;s7s12s20;d11;d12;s11s21;s1;s2;s3;s4;s5;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-2.6036,-4.5172,0;-3.4732,-3.0158,0;-1.7338,-4.0134,0;-2.6034,-2.512,0;;-3.4689,-4.0159,0;-1.7292,-3.0082,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.3342,-4.5171,0;-.8653,-1.507,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;2.2871,1.2246,0;4.2093,1.186,0;4.2093,-2.1935,0;2.287,-2.2319,0;.0028,-3.0058,0;-6.0663,-4.5195,0;.868,.5079,0;.868,-1.5037,0;-.8639,-2.507,0;-4.3328,-5.5171,0;-1.732,-1.0082,0;-5.2009,-4.0183,0;-2.6036,-5.0172,0;-3.9069,-2.7671,0;-1.3011,-4.264,0;-2.6056,-2.012,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;1.8304,1.0213,0;2.7439,1.4279,0;2.0838,1.6814,0;3.9593,1.619,0;4.4593,.753,0;4.6423,1.436,0;4.4593,-1.7605,0;3.9593,-2.6265,0;4.6423,-2.4435,0;1.8302,-2.0285,0;2.7438,-2.4353,0;2.0836,-2.6887,0;-.2466,-3.4392,0;.2522,-2.5724,0;.4362,-3.2552,0;-5.8157,-4.9522,0;-6.3169,-4.0868,0;-6.4989,-4.7701,0;

Duplicates CHEMBL104962

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104962.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104962.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104962.sdf

Formula	C₂₁H₂₅N₃O₃
MW	367.45
InChIKey	BQYAQGCZKXUPDS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.4987
PSA	72.39
MR	104.046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.84101
PM7_Total_Energy_ev	-4361.35472
PM7_Electronic_Energy_ev	-35510.8815
PM7_Dipole_Debye	5.68806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	390.56
PM7_COSMO_Volue_cubic_ang	454.36
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	3.2791350931677017
OPENEYE_Name	methyl 4-[methyl-(5,5,7,7-tetramethyl-6~{H}-cyclopenta[b]pyrazine-3-carbonyl)amino]benzoate
SMILES	c1cc(ccc1C(=O)OC)N(C(=O)c2cnc3c(n2)C(CC3(C)C)(C)C)C
Canonical_SMILES	COC(=O)c1ccc(cc1)N(C(=O)c1cnc2c(n1)C(C)(C)CC2(C)C)C
InChI	1/C21H25N3O3/c1-20(2)12-21(3,4)17-16(20)22-11-15(23-17)18(25)24(5)14-9-7-13(8-10-14)19(26)27-6/h7-11H,12H2,1-6H3
InChI_3D	1S/C21H25N3O3/c1-20(2)12-21(3,4)17-16(20)22-11-15(23-17)18(25)24(5)14-9-7-13(8-10-14)19(26)27-6/h7-11H,12H2,1-6H3
AuxInfo	1/0/N:16,17,18,19,20,21,1,2,3,4,5,13,6,7,8,9,10,12,11,14,15,22,23,24,26,25,27/E:(1,2)(3,4)(7,8)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;s6;s8;;s9s13;s10s13;s14;s14;s15;s15;;;s5d9;s8d10;s7s12s20;d11;d12;s11s21;s1;s2;s3;s4;s5;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-2.6036,-4.5172,0;-3.4732,-3.0158,0;-1.7338,-4.0134,0;-2.6034,-2.512,0;;-3.4689,-4.0159,0;-1.7292,-3.0082,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.3342,-4.5171,0;-.8653,-1.507,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;2.2871,1.2246,0;4.2093,1.186,0;4.2093,-2.1935,0;2.287,-2.2319,0;.0028,-3.0058,0;-6.0663,-4.5195,0;.868,.5079,0;.868,-1.5037,0;-.8639,-2.507,0;-4.3328,-5.5171,0;-1.732,-1.0082,0;-5.2009,-4.0183,0;-2.6036,-5.0172,0;-3.9069,-2.7671,0;-1.3011,-4.264,0;-2.6056,-2.012,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;1.8304,1.0213,0;2.7439,1.4279,0;2.0838,1.6814,0;3.9593,1.619,0;4.4593,.753,0;4.6423,1.436,0;4.4593,-1.7605,0;3.9593,-2.6265,0;4.6423,-2.4435,0;1.8302,-2.0285,0;2.7438,-2.4353,0;2.0836,-2.6887,0;-.2466,-3.4392,0;.2522,-2.5724,0;.4362,-3.2552,0;-5.8157,-4.9522,0;-6.3169,-4.0868,0;-6.4989,-4.7701,0;
Duplicates	CHEMBL104962
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104962.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104962.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104962.sdf