CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102331_p0 (2487)

Formula C₂₁H₂₅N₃O₃

MW 367.45

InChIKey RDGBZPAYYHGGML-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.8862

PSA 71.53

MR 106.98

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.54866

PM7_Total_Energy_ev -4360.85456

PM7_Electronic_Energy_ev -33250.51328

PM7_Dipole_Debye 6.99453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 414.71

PM7_COSMO_Volue_cubic_ang 452.35

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 3.084871941029008

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

SMILES c1cc(cnc1)C(=O)NC2CCN(C2)CCCOc3ccc(cc3)C(=O)C

Canonical_SMILES O=C(c1cccnc1)N[C@H]1CCN(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)/f/h23H

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)/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:52cCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;-.6232,-6.9875,0;-.2596,-8.6839,0;.3597,-6.7768,0;.7233,-8.4733,0;-.8675,1.5027,0;.8675,1.5027,0;-.9278,-7.9399,0;.8675,.4975,0;1.0379,-7.5186,0;-1.9056,-8.1495,0;1.7328,-.0038,0;4.1982,-2.1903,0;4.1957,-3.1902,0;2.6551,-2.6899,0;3.2456,-1.881,0;-2.576,-7.4075,0;2.6306,-5.4059,0;2.938,-4.4544,0;2.3231,-6.3575,0;0,2.0104,0;3.2454,-3.5028,0;1.7313,-1.0038,0;-2.213,-9.1011,0;2.5995,.495,0;2.0157,-7.3091,0;-1.3001,.2469,0;0,-.5,0;-.9589,-6.6169,0;-.414,-9.1595,0;.512,-6.3006,0;1.0574,-8.8453,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3025,-1.7013,0;4.6953,-2.2433,0;4.693,-3.1382,0;4.3004,-3.6791,0;2.2832,-3.0241,0;2.284,-2.3548,0;3.4493,-1.4243,0;-2.205,-7.0723,0;-2.947,-7.7427,0;-2.9112,-7.0365,0;3.1063,-5.5596,0;2.1548,-5.2522,0;2.4622,-4.3006,0;3.4138,-4.6081,0;2.7989,-6.5112,0;1.8474,-6.2038,0;1.298,-1.2531,0;

Duplicates CHEMBL102331_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102331_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102331_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102331_p0.sdf

Formula	C₂₁H₂₅N₃O₃
MW	367.45
InChIKey	RDGBZPAYYHGGML-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.8862
PSA	71.53
MR	106.98
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.54866
PM7_Total_Energy_ev	-4360.85456
PM7_Electronic_Energy_ev	-33250.51328
PM7_Dipole_Debye	6.99453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	414.71
PM7_COSMO_Volue_cubic_ang	452.35
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	3.084871941029008
OPENEYE_Name	~{N}-[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)NC2CCN(C2)CCCOc3ccc(cc3)C(=O)C
Canonical_SMILES	O=C(c1cccnc1)N[C@H]1CCN(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)/f/h23H
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)/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:52cCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;-.6232,-6.9875,0;-.2596,-8.6839,0;.3597,-6.7768,0;.7233,-8.4733,0;-.8675,1.5027,0;.8675,1.5027,0;-.9278,-7.9399,0;.8675,.4975,0;1.0379,-7.5186,0;-1.9056,-8.1495,0;1.7328,-.0038,0;4.1982,-2.1903,0;4.1957,-3.1902,0;2.6551,-2.6899,0;3.2456,-1.881,0;-2.576,-7.4075,0;2.6306,-5.4059,0;2.938,-4.4544,0;2.3231,-6.3575,0;0,2.0104,0;3.2454,-3.5028,0;1.7313,-1.0038,0;-2.213,-9.1011,0;2.5995,.495,0;2.0157,-7.3091,0;-1.3001,.2469,0;0,-.5,0;-.9589,-6.6169,0;-.414,-9.1595,0;.512,-6.3006,0;1.0574,-8.8453,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3025,-1.7013,0;4.6953,-2.2433,0;4.693,-3.1382,0;4.3004,-3.6791,0;2.2832,-3.0241,0;2.284,-2.3548,0;3.4493,-1.4243,0;-2.205,-7.0723,0;-2.947,-7.7427,0;-2.9112,-7.0365,0;3.1063,-5.5596,0;2.1548,-5.2522,0;2.4622,-4.3006,0;3.4138,-4.6081,0;2.7989,-6.5112,0;1.8474,-6.2038,0;1.298,-1.2531,0;
Duplicates	CHEMBL102331_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102331_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102331_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102331_p0.sdf