CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107529_p7 (8046)

Formula C₁₉H₂₂N₃O

MW 308.4

InChIKey ASGPPKHUWWRTLM-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 2.97

logP 4.1323

PSA 35.4

MR 95.3727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.43248

PM7_Total_Energy_ev -3476.29282

PM7_Electronic_Energy_ev -26545.41149

PM7_Dipole_Debye 16.77484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.911

PM7_LUMO_Energy_ev -4.166

PM7_COSMO_Area_square_ang 346.1

PM7_COSMO_Volue_cubic_ang 390.04

PM7_Electron_Affinity_ev 4.166

PM7_Ionization_Energy_ev 10.911

PM7_Energy_Gap_ev 6.745

PM7_Global_Hardness_ev 3.3725

PM7_Global_Softness_ev 0.2965159377316531

PM7_Chemical_Potential_ev -7.5385

PM7_Electronigativity_ev 7.5385

PM7_Back_Donation_Energy_ev -0.843125

PM7_Electrophilicity_ev 8.42534948109711

OPENEYE_Name 5-[1-(1-benzylpiperidin-1-ium-4-yl)pyrrol-3-yl]oxazole

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)n3ccc(c3)c4cnco4

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

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;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;-1.7718,4.1135,0;3.4659,-2.4505,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;4.8335,-3.3144,0;1.1236,-1.3417,0;0,2.0104,0;4.2326,-1.808,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL107529_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107529_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107529_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107529_p7.sdf

Formula	C₁₉H₂₂N₃O
MW	308.4
InChIKey	ASGPPKHUWWRTLM-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	2.97
logP	4.1323
PSA	35.4
MR	95.3727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.43248
PM7_Total_Energy_ev	-3476.29282
PM7_Electronic_Energy_ev	-26545.41149
PM7_Dipole_Debye	16.77484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.911
PM7_LUMO_Energy_ev	-4.166
PM7_COSMO_Area_square_ang	346.1
PM7_COSMO_Volue_cubic_ang	390.04
PM7_Electron_Affinity_ev	4.166
PM7_Ionization_Energy_ev	10.911
PM7_Energy_Gap_ev	6.745
PM7_Global_Hardness_ev	3.3725
PM7_Global_Softness_ev	0.2965159377316531
PM7_Chemical_Potential_ev	-7.5385
PM7_Electronigativity_ev	7.5385
PM7_Back_Donation_Energy_ev	-0.843125
PM7_Electrophilicity_ev	8.42534948109711
OPENEYE_Name	5-[1-(1-benzylpiperidin-1-ium-4-yl)pyrrol-3-yl]oxazole
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)n3ccc(c3)c4cnco4
Canonical_SMILES	c1ccc(cc1)C[N@@H+]1CC[C@H](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/p+1/fC19H22N3O/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;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;-1.7718,4.1135,0;3.4659,-2.4505,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;4.8335,-3.3144,0;1.1236,-1.3417,0;0,2.0104,0;4.2326,-1.808,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL107529_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107529_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107529_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107529_p7.sdf