CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107529_p0 (8045)

Formula C₁₉H₂₁N₃O

MW 307.39

InChIKey ASGPPKHUWWRTLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.9181

PSA 34.2

MR 94.41

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.08828

PM7_Total_Energy_ev -3469.14872

PM7_Electronic_Energy_ev -26096.93938

PM7_Dipole_Debye 7.14731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev 0.083

PM7_COSMO_Area_square_ang 345.56

PM7_COSMO_Volue_cubic_ang 386.9

PM7_Electron_Affinity_ev -0.083

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -4.2775

PM7_Electronigativity_ev 4.2775

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 2.098039932347208

OPENEYE_Name 5-[1-(1-benzyl-4-piperidyl)pyrrol-3-yl]oxazole

SMILES c1ccc(cc1)CN2CCC(CC2)n3ccc(c3)c4cnco4

Canonical_SMILES c1ccc(cc1)CN1CCC(CC1)n1ccc(c1)c1cnco1

InChI 1/C19H21N3O/c1-2-4-16(5-3-1)13-21-9-7-18(8-10-21)22-11-6-17(14-22)19-12-20-15-23-19/h1-6,11-12,14-15,18H,7-10,13H2

InChI_3D 1S/C19H21N3O/c1-2-4-16(5-3-1)13-21-9-7-18(8-10-21)22-11-6-17(14-22)19-12-20-15-23-19/h1-6,11-12,14-15,18H,7-10,13H2

AuxInfo 1/0/N:1,2,3,4,5,6,14,15,16,17,8,7,19,9,10,12,11,18,13,20,22,21,23/E:(2,3)(4,5)(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;;;s6d9;d4s5;d7s11;;;s14;s15;s14s15;s12;s7d10;s8s9s18;s16s17s19;s10s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;1.7278,-2.8468,0;3.8343,-3.3802,0;.8825,-2.3126,0;2.1259,-1.2745,0;5.082,-2.3441,0;2.4966,-2.205,0;0,4.0104,0;3.4659,-2.4505,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;4.8335,-3.3144,0;1.1236,-1.3417,0;0,2.0104,0;4.2326,-1.808,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;1.7607,-3.3457,0;3.5671,-3.8028,0;.4185,-2.4989,0;2.3925,-.8515,0;5.5466,-2.1593,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL107529_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107529_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107529_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107529_p0.sdf

Formula	C₁₉H₂₁N₃O
MW	307.39
InChIKey	ASGPPKHUWWRTLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.9181
PSA	34.2
MR	94.41
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.08828
PM7_Total_Energy_ev	-3469.14872
PM7_Electronic_Energy_ev	-26096.93938
PM7_Dipole_Debye	7.14731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	0.083
PM7_COSMO_Area_square_ang	345.56
PM7_COSMO_Volue_cubic_ang	386.9
PM7_Electron_Affinity_ev	-0.083
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-4.2775
PM7_Electronigativity_ev	4.2775
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	2.098039932347208
OPENEYE_Name	5-[1-(1-benzyl-4-piperidyl)pyrrol-3-yl]oxazole
SMILES	c1ccc(cc1)CN2CCC(CC2)n3ccc(c3)c4cnco4
Canonical_SMILES	c1ccc(cc1)CN1CCC(CC1)n1ccc(c1)c1cnco1
InChI	1/C19H21N3O/c1-2-4-16(5-3-1)13-21-9-7-18(8-10-21)22-11-6-17(14-22)19-12-20-15-23-19/h1-6,11-12,14-15,18H,7-10,13H2
InChI_3D	1S/C19H21N3O/c1-2-4-16(5-3-1)13-21-9-7-18(8-10-21)22-11-6-17(14-22)19-12-20-15-23-19/h1-6,11-12,14-15,18H,7-10,13H2
AuxInfo	1/0/N:1,2,3,4,5,6,14,15,16,17,8,7,19,9,10,12,11,18,13,20,22,21,23/E:(2,3)(4,5)(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;;;s6d9;d4s5;d7s11;;;s14;s15;s14s15;s12;s7d10;s8s9s18;s16s17s19;s10s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;1.7278,-2.8468,0;3.8343,-3.3802,0;.8825,-2.3126,0;2.1259,-1.2745,0;5.082,-2.3441,0;2.4966,-2.205,0;0,4.0104,0;3.4659,-2.4505,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;4.8335,-3.3144,0;1.1236,-1.3417,0;0,2.0104,0;4.2326,-1.808,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;1.7607,-3.3457,0;3.5671,-3.8028,0;.4185,-2.4989,0;2.3925,-.8515,0;5.5466,-2.1593,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL107529_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107529_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107529_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107529_p0.sdf