CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102331_p7 (2488)

Formula C₂₁H₂₆N₃O₃

MW 368.45

InChIKey RDGBZPAYYHGGML-WAYKGAKANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.1004

PSA 72.73

MR 107.942

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.09521

PM7_Total_Energy_ev -4367.69284

PM7_Electronic_Energy_ev -33522.98532

PM7_Dipole_Debye 14.11234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.654

PM7_LUMO_Energy_ev -4.142

PM7_COSMO_Area_square_ang 417.9

PM7_COSMO_Volue_cubic_ang 456.84

PM7_Electron_Affinity_ev 4.142

PM7_Ionization_Energy_ev 11.654

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -7.898

PM7_Electronigativity_ev 7.898

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 8.30383439829606

OPENEYE_Name ~{N}-[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-1-ium-3-yl]pyridine-3-carboxamide

SMILES c1cc(cnc1)C(=O)NC2CC[NH+](C2)CCCOc3ccc(cc3)C(=O)C

Canonical_SMILES O=C(c1cccnc1)N[C@H]1CC[N@H+](C1)CCCOc1ccc(cc1)C(=O)C

InChI 1/C21H25N3O3/c1-16(25)17-5-7-20(8-6-17)27-13-3-11-24-12-9-19(15-24)23-21(26)18-4-2-10-22-14-18/h2,4-8,10,14,19H,3,9,11-13,15H2,1H3,(H,23,26)/p+1/fC21H26N3O3/h23-24H/q+1

InChI_3D 1S/C21H25N3O3/c1-16(25)17-5-7-20(8-6-17)27-13-3-11-24-12-9-19(15-24)23-21(26)18-4-2-10-22-14-18/h2,4-8,10,14,19H,3,9,11-13,15H2,1H3,(H,23,26)/p+1/t19-/m0/s1

AuxInfo 1/1/N:18,1,19,2,3,4,5,6,14,7,20,15,21,8,16,12,9,10,17,11,13,22,24,23,25,26,27/E:(5,6)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;s9;s10;;s14;;s14s16;s12;;s19;s19;d7s8;s15s16s20;s13s17;d12;d13;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s23;/rC:-.8675,.4975,0;;2.0565,-8.3054,0;3.4626,-9.3219,0;2.6455,-7.4908,0;4.0515,-8.5073,0;-.8675,1.5027,0;.8675,1.5027,0;2.4681,-9.2168,0;.8675,.4975,0;3.646,-7.5876,0;1.8822,-10.0272,0;1.7328,-.0038,0;3.5492,-1.8143,0;3.5467,-2.8143,0;2.0061,-2.314,0;2.5966,-1.505,0;2.291,-10.9398,0;3.4141,-4.952,0;3.0053,-4.0394,0;3.823,-5.8646,0;0,2.0104,0;2.5964,-3.1268,0;1.7313,-1.0038,0;.8874,-9.925,0;2.5995,.495,0;4.2319,-6.7772,0;-1.3001,.2469,0;0,-.5,0;1.5591,-8.255,0;3.6663,-9.7785,0;2.4397,-7.0351,0;4.5487,-8.5599,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6535,-1.3253,0;4.0464,-1.8674,0;4.044,-2.7622,0;3.6514,-3.3032,0;1.6342,-2.6482,0;1.6351,-1.9788,0;2.8003,-1.0484,0;2.7473,-10.7353,0;1.8347,-11.1442,0;2.4954,-11.3961,0;3.8704,-4.7476,0;2.9578,-5.1565,0;2.549,-4.2439,0;3.4616,-3.835,0;4.2793,-5.6602,0;3.3667,-6.0691,0;1.298,-1.2531,0;2.1637,-3.3773,0;

Duplicates CHEMBL102331_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102331_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102331_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102331_p7.sdf

Formula	C₂₁H₂₆N₃O₃
MW	368.45
InChIKey	RDGBZPAYYHGGML-WAYKGAKANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.1004
PSA	72.73
MR	107.942
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.09521
PM7_Total_Energy_ev	-4367.69284
PM7_Electronic_Energy_ev	-33522.98532
PM7_Dipole_Debye	14.11234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.654
PM7_LUMO_Energy_ev	-4.142
PM7_COSMO_Area_square_ang	417.9
PM7_COSMO_Volue_cubic_ang	456.84
PM7_Electron_Affinity_ev	4.142
PM7_Ionization_Energy_ev	11.654
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-7.898
PM7_Electronigativity_ev	7.898
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	8.30383439829606
OPENEYE_Name	~{N}-[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-1-ium-3-yl]pyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)NC2CC[NH+](C2)CCCOc3ccc(cc3)C(=O)C
Canonical_SMILES	O=C(c1cccnc1)N[C@H]1CC[N@H+](C1)CCCOc1ccc(cc1)C(=O)C
InChI	1/C21H25N3O3/c1-16(25)17-5-7-20(8-6-17)27-13-3-11-24-12-9-19(15-24)23-21(26)18-4-2-10-22-14-18/h2,4-8,10,14,19H,3,9,11-13,15H2,1H3,(H,23,26)/p+1/fC21H26N3O3/h23-24H/q+1
InChI_3D	1S/C21H25N3O3/c1-16(25)17-5-7-20(8-6-17)27-13-3-11-24-12-9-19(15-24)23-21(26)18-4-2-10-22-14-18/h2,4-8,10,14,19H,3,9,11-13,15H2,1H3,(H,23,26)/p+1/t19-/m0/s1
AuxInfo	1/1/N:18,1,19,2,3,4,5,6,14,7,20,15,21,8,16,12,9,10,17,11,13,22,24,23,25,26,27/E:(5,6)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;s9;s10;;s14;;s14s16;s12;;s19;s19;d7s8;s15s16s20;s13s17;d12;d13;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s23;/rC:-.8675,.4975,0;;2.0565,-8.3054,0;3.4626,-9.3219,0;2.6455,-7.4908,0;4.0515,-8.5073,0;-.8675,1.5027,0;.8675,1.5027,0;2.4681,-9.2168,0;.8675,.4975,0;3.646,-7.5876,0;1.8822,-10.0272,0;1.7328,-.0038,0;3.5492,-1.8143,0;3.5467,-2.8143,0;2.0061,-2.314,0;2.5966,-1.505,0;2.291,-10.9398,0;3.4141,-4.952,0;3.0053,-4.0394,0;3.823,-5.8646,0;0,2.0104,0;2.5964,-3.1268,0;1.7313,-1.0038,0;.8874,-9.925,0;2.5995,.495,0;4.2319,-6.7772,0;-1.3001,.2469,0;0,-.5,0;1.5591,-8.255,0;3.6663,-9.7785,0;2.4397,-7.0351,0;4.5487,-8.5599,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6535,-1.3253,0;4.0464,-1.8674,0;4.044,-2.7622,0;3.6514,-3.3032,0;1.6342,-2.6482,0;1.6351,-1.9788,0;2.8003,-1.0484,0;2.7473,-10.7353,0;1.8347,-11.1442,0;2.4954,-11.3961,0;3.8704,-4.7476,0;2.9578,-5.1565,0;2.549,-4.2439,0;3.4616,-3.835,0;4.2793,-5.6602,0;3.3667,-6.0691,0;1.298,-1.2531,0;2.1637,-3.3773,0;
Duplicates	CHEMBL102331_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102331_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102331_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102331_p7.sdf