CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104453_p0 (4627)

Formula C₁₉H₂₁N₃O

MW 307.39

InChIKey JTHXHSNJAJMWTQ-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 2.91

logP 3.9181

PSA 34.2

MR 94.41

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.92157

PM7_Total_Energy_ev -3469.10808

PM7_Electronic_Energy_ev -27007.62083

PM7_Dipole_Debye 4.15352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 339.02

PM7_COSMO_Volue_cubic_ang 387.73

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.4845

PM7_Electronigativity_ev 4.4845

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.4168657913712295

OPENEYE_Name 5-[1-(1-benzyl-4-piperidyl)pyrrol-2-yl]oxazole

SMILES c1ccc(cc1)CN2CCC(CC2)n3cccc3c4cnco4

Canonical_SMILES c1ccc(cc1)CN1CCC(CC1)n1cccc1c1cnco1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,14,15,9,16,17,8,19,10,11,18,12,13,20,22,21,23/E:(2,3)(5,6)(8,9)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;d4;;d5s6;d7;d8s12;;;s14;s15;s14s15;s11;s8d10;s9s12s18;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;2.4993,-2.2007,0;.8675,4.5181,0;-.8675,4.5181,0;1.7324,-2.8449,0;-.282,-3.6646,0;2.1217,-1.2748,0;-1.6604,-2.8098,0;0,4.0104,0;.8815,-2.3166,0;-.045,-2.6931,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;-1.2808,-3.7368,0;1.1236,-1.3417,0;0,2.0104,0;-.8927,-2.1621,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;2.9846,-2.3207,0;1.3012,4.2694,0;-1.3012,4.2694,0;1.7682,-3.3436,0;.0408,-4.0464,0;2.3866,-.8507,0;-2.1459,-2.6907,0;-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 CHEMBL104453_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104453_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104453_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104453_p0.sdf

Formula	C₁₉H₂₁N₃O
MW	307.39
InChIKey	JTHXHSNJAJMWTQ-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	2.91
logP	3.9181
PSA	34.2
MR	94.41
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.92157
PM7_Total_Energy_ev	-3469.10808
PM7_Electronic_Energy_ev	-27007.62083
PM7_Dipole_Debye	4.15352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	339.02
PM7_COSMO_Volue_cubic_ang	387.73
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.4845
PM7_Electronigativity_ev	4.4845
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.4168657913712295
OPENEYE_Name	5-[1-(1-benzyl-4-piperidyl)pyrrol-2-yl]oxazole
SMILES	c1ccc(cc1)CN2CCC(CC2)n3cccc3c4cnco4
Canonical_SMILES	c1ccc(cc1)CN1CCC(CC1)n1cccc1c1cnco1
InChI	1/C19H21N3O/c1-2-5-16(6-3-1)14-21-11-8-17(9-12-21)22-10-4-7-18(22)19-13-20-15-23-19/h1-7,10,13,15,17H,8-9,11-12,14H2
InChI_3D	1S/C19H21N3O/c1-2-5-16(6-3-1)14-21-11-8-17(9-12-21)22-10-4-7-18(22)19-13-20-15-23-19/h1-7,10,13,15,17H,8-9,11-12,14H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,14,15,9,16,17,8,19,10,11,18,12,13,20,22,21,23/E:(2,3)(5,6)(8,9)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;d4;;d5s6;d7;d8s12;;;s14;s15;s14s15;s11;s8d10;s9s12s18;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;2.4993,-2.2007,0;.8675,4.5181,0;-.8675,4.5181,0;1.7324,-2.8449,0;-.282,-3.6646,0;2.1217,-1.2748,0;-1.6604,-2.8098,0;0,4.0104,0;.8815,-2.3166,0;-.045,-2.6931,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;-1.2808,-3.7368,0;1.1236,-1.3417,0;0,2.0104,0;-.8927,-2.1621,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;2.9846,-2.3207,0;1.3012,4.2694,0;-1.3012,4.2694,0;1.7682,-3.3436,0;.0408,-4.0464,0;2.3866,-.8507,0;-2.1459,-2.6907,0;-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	CHEMBL104453_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104453_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104453_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104453_p0.sdf