CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105192 (5389)

Formula C₂₂H₂₅N₅O

MW 375.47

InChIKey SEVAOMXPKCFDQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.793

PSA 77.04

MR 116.318

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.25908

PM7_Total_Energy_ev -4265.35737

PM7_Electronic_Energy_ev -35050.34195

PM7_Dipole_Debye 10.89873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 407.56

PM7_COSMO_Volue_cubic_ang 463.51

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 2.5152498140572703

OPENEYE_Name (~{E})-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)N

Canonical_SMILES Nc1ccc(cc1)/C=C/C(=O)N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2

InChI 1/C22H25N5O/c1-16-25-20-14-24-11-8-21(20)27(16)15-18-9-12-26(13-10-18)22(28)7-4-17-2-5-19(23)6-3-17/h2-8,11,14,18H,9-10,12-13,15,23H2,1H3

InChI_3D 1S/C22H25N5O/c1-16-25-20-14-24-11-8-21(20)27(16)15-18-9-12-26(13-10-18)22(28)7-4-17-2-5-19(23)6-3-17/h2-8,11,14,18H,9-10,12-13,15,23H2,1H3/b7-4+

AuxInfo 1/0/N:21,1,2,13,3,4,14,5,16,17,6,18,19,7,22,12,8,20,11,9,10,15,27,23,24,26,25,28/E:(2,3)(5,6)(9,10)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s5d9;s3d4;;s8;w13;s14;;;s16;s17;s16s17;s12;s20;s6d7;s9d12;s10s12s22;s15s18s19;s11;d15;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s27;s27;/rC:9.5555,4.6506,0;8.7424,3.118,0;10.4435,4.1795,0;9.6304,2.6469,0;.868,.5079,0;;.868,-1.5037,0;8.7095,4.1174,0;1.736,-1.0071,0;1.736,0,0;10.4854,3.1753,0;3.2858,-.5036,0;7.8261,4.5861,0;6.9785,4.0554,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;11.3688,2.7066,0;6.0593,5.5234,0;9.5369,5.1503,0;8.3183,2.8532,0;10.8665,4.4461,0;9.6468,2.1471,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;7.8082,5.0858,0;6.9965,3.5557,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;3.4784,1.1075,0;2.5273,1.4166,0;11.7926,2.972,0;11.3867,2.2069,0;

Duplicates CHEMBL105192

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105192.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105192.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105192.sdf

Formula	C₂₂H₂₅N₅O
MW	375.47
InChIKey	SEVAOMXPKCFDQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.793
PSA	77.04
MR	116.318
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.25908
PM7_Total_Energy_ev	-4265.35737
PM7_Electronic_Energy_ev	-35050.34195
PM7_Dipole_Debye	10.89873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	407.56
PM7_COSMO_Volue_cubic_ang	463.51
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	2.5152498140572703
OPENEYE_Name	(~{E})-3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)N
Canonical_SMILES	Nc1ccc(cc1)/C=C/C(=O)N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2
InChI	1/C22H25N5O/c1-16-25-20-14-24-11-8-21(20)27(16)15-18-9-12-26(13-10-18)22(28)7-4-17-2-5-19(23)6-3-17/h2-8,11,14,18H,9-10,12-13,15,23H2,1H3
InChI_3D	1S/C22H25N5O/c1-16-25-20-14-24-11-8-21(20)27(16)15-18-9-12-26(13-10-18)22(28)7-4-17-2-5-19(23)6-3-17/h2-8,11,14,18H,9-10,12-13,15,23H2,1H3/b7-4+
AuxInfo	1/0/N:21,1,2,13,3,4,14,5,16,17,6,18,19,7,22,12,8,20,11,9,10,15,27,23,24,26,25,28/E:(2,3)(5,6)(9,10)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s5d9;s3d4;;s8;w13;s14;;;s16;s17;s16s17;s12;s20;s6d7;s9d12;s10s12s22;s15s18s19;s11;d15;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s27;s27;/rC:9.5555,4.6506,0;8.7424,3.118,0;10.4435,4.1795,0;9.6304,2.6469,0;.868,.5079,0;;.868,-1.5037,0;8.7095,4.1174,0;1.736,-1.0071,0;1.736,0,0;10.4854,3.1753,0;3.2858,-.5036,0;7.8261,4.5861,0;6.9785,4.0554,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;11.3688,2.7066,0;6.0593,5.5234,0;9.5369,5.1503,0;8.3183,2.8532,0;10.8665,4.4461,0;9.6468,2.1471,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;7.8082,5.0858,0;6.9965,3.5557,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;3.4784,1.1075,0;2.5273,1.4166,0;11.7926,2.972,0;11.3867,2.2069,0;
Duplicates	CHEMBL105192
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105192.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105192.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105192.sdf