CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104453_p7 (4628)

Formula C₁₉H₂₂N₃O

MW 308.4

InChIKey JTHXHSNJAJMWTQ-DVDYHKMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 4.1323

PSA 35.4

MR 95.3727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.06199

PM7_Total_Energy_ev -3476.34676

PM7_Electronic_Energy_ev -27479.27263

PM7_Dipole_Debye 12.52407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.125

PM7_LUMO_Energy_ev -4.082

PM7_COSMO_Area_square_ang 339.75

PM7_COSMO_Volue_cubic_ang 390.55

PM7_Electron_Affinity_ev 4.082

PM7_Ionization_Energy_ev 11.125

PM7_Energy_Gap_ev 7.043

PM7_Global_Hardness_ev 3.5215

PM7_Global_Softness_ev 0.28396989919068577

PM7_Chemical_Potential_ev -7.6035

PM7_Electronigativity_ev 7.6035

PM7_Back_Donation_Energy_ev -0.880375

PM7_Electrophilicity_ev 8.20860602726111

OPENEYE_Name 5-[1-(1-benzylpiperidin-1-ium-4-yl)pyrrol-2-yl]oxazole

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)n3cccc3c4cnco4

Canonical_SMILES c1ccc(cc1)C[N@@H+]1CC[C@H](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/p+1/fC19H22N3O/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;2.4993,-2.2007,0;-1.4355,5.0607,0;-2.7624,3.9429,0;1.7324,-2.8449,0;-.282,-3.6646,0;2.1217,-1.2748,0;-1.6604,-2.8098,0;-1.7718,4.1135,0;.8815,-2.3166,0;-.045,-2.6931,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-1.2808,-3.7368,0;1.1236,-1.3417,0;0,2.0104,0;-.8927,-2.1621,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;2.9846,-2.3207,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL104453_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104453_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104453_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104453_p7.sdf

Formula	C₁₉H₂₂N₃O
MW	308.4
InChIKey	JTHXHSNJAJMWTQ-DVDYHKMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	4.1323
PSA	35.4
MR	95.3727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.06199
PM7_Total_Energy_ev	-3476.34676
PM7_Electronic_Energy_ev	-27479.27263
PM7_Dipole_Debye	12.52407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.125
PM7_LUMO_Energy_ev	-4.082
PM7_COSMO_Area_square_ang	339.75
PM7_COSMO_Volue_cubic_ang	390.55
PM7_Electron_Affinity_ev	4.082
PM7_Ionization_Energy_ev	11.125
PM7_Energy_Gap_ev	7.043
PM7_Global_Hardness_ev	3.5215
PM7_Global_Softness_ev	0.28396989919068577
PM7_Chemical_Potential_ev	-7.6035
PM7_Electronigativity_ev	7.6035
PM7_Back_Donation_Energy_ev	-0.880375
PM7_Electrophilicity_ev	8.20860602726111
OPENEYE_Name	5-[1-(1-benzylpiperidin-1-ium-4-yl)pyrrol-2-yl]oxazole
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)n3cccc3c4cnco4
Canonical_SMILES	c1ccc(cc1)C[N@@H+]1CC[C@H](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/p+1/fC19H22N3O/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;2.4993,-2.2007,0;-1.4355,5.0607,0;-2.7624,3.9429,0;1.7324,-2.8449,0;-.282,-3.6646,0;2.1217,-1.2748,0;-1.6604,-2.8098,0;-1.7718,4.1135,0;.8815,-2.3166,0;-.045,-2.6931,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-1.2808,-3.7368,0;1.1236,-1.3417,0;0,2.0104,0;-.8927,-2.1621,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;2.9846,-2.3207,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL104453_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104453_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104453_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104453_p7.sdf