CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103037_s0_t1 (3148)

Formula C₂₂H₂₇N₅O

MW 377.49

InChIKey CUODURPWOISAGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 2.58

logP 3.8833

PSA 77.04

MR 116

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.32124

PM7_Total_Energy_ev -4293.02217

PM7_Electronic_Energy_ev -37355.06698

PM7_Dipole_Debye 3.62881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 400.18

PM7_COSMO_Volue_cubic_ang 471.97

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -4.4865

PM7_Electronigativity_ev 4.4865

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 2.556672456496888

OPENEYE_Name (2~{R})-2-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]propan-1-one

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

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

InChI 1/C22H27N5O/c1-15(18-3-5-19(23)6-4-18)22(28)26-11-8-17(9-12-26)14-27-16(2)25-20-13-24-10-7-21(20)27/h3-7,10,13,15,17H,8-9,11-12,14,23H2,1-2H3

InChI_3D 1S/C22H27N5O/c1-15(18-3-5-19(23)6-4-18)22(28)26-11-8-17(9-12-26)14-27-16(2)25-20-13-24-10-7-21(20)27/h3-7,10,13,15,17H,8-9,11-12,14,23H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:20,19,1,2,3,4,7,14,15,8,16,17,9,21,22,12,18,5,6,10,11,13,27,23,24,25,26,28/E:(3,4)(5,6)(8,9)(11,12)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s7d10;;;;;s14;s15;s14s15;s12;;s18;s5s13s20;s8d9;s10d12;s13s16s17;s11s12s21;s6;d13;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s27;s27;s7;s8;s9;/rC:5.1119,7.7384,0;6.8457,7.8005,0;5.0758,8.7429,0;6.8097,8.8051,0;5.9966,7.2723,0;5.9246,9.2814,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;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;7.0587,5.5592,0;3.0029,1.262,0;6.0593,5.5234,0;0,-1.0058,0;2.6938,-1.3184,0;5.2476,3.9933,0;2.6938,.311,0;5.8888,10.2807,0;6.9785,4.0554,0;4.6885,7.4724,0;7.2871,7.5656,0;4.6335,8.9759,0;7.2343,9.0692,0;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;7.0408,6.0589,0;7.0766,5.0595,0;7.5584,5.5771,0;3.4784,1.1075,0;2.5273,1.4166,0;5.5597,5.5055,0;6.3125,10.5461,0;5.4471,10.515,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;

Duplicates CHEMBL103037_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103037_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103037_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103037_s0_t1.sdf

Formula	C₂₂H₂₇N₅O
MW	377.49
InChIKey	CUODURPWOISAGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	2.58
logP	3.8833
PSA	77.04
MR	116
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.32124
PM7_Total_Energy_ev	-4293.02217
PM7_Electronic_Energy_ev	-37355.06698
PM7_Dipole_Debye	3.62881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	400.18
PM7_COSMO_Volue_cubic_ang	471.97
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-4.4865
PM7_Electronigativity_ev	4.4865
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	2.556672456496888
OPENEYE_Name	(2~{R})-2-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]propan-1-one
SMILES	c1cc(ccc1C(C(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)C)N
Canonical_SMILES	Nc1ccc(cc1)[C@H](C(=O)N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2)C
InChI	1/C22H27N5O/c1-15(18-3-5-19(23)6-4-18)22(28)26-11-8-17(9-12-26)14-27-16(2)25-20-13-24-10-7-21(20)27/h3-7,10,13,15,17H,8-9,11-12,14,23H2,1-2H3
InChI_3D	1S/C22H27N5O/c1-15(18-3-5-19(23)6-4-18)22(28)26-11-8-17(9-12-26)14-27-16(2)25-20-13-24-10-7-21(20)27/h3-7,10,13,15,17H,8-9,11-12,14,23H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:20,19,1,2,3,4,7,14,15,8,16,17,9,21,22,12,18,5,6,10,11,13,27,23,24,25,26,28/E:(3,4)(5,6)(8,9)(11,12)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s7d10;;;;;s14;s15;s14s15;s12;;s18;s5s13s20;s8d9;s10d12;s13s16s17;s11s12s21;s6;d13;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s27;s27;s7;s8;s9;/rC:5.1119,7.7384,0;6.8457,7.8005,0;5.0758,8.7429,0;6.8097,8.8051,0;5.9966,7.2723,0;5.9246,9.2814,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;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;7.0587,5.5592,0;3.0029,1.262,0;6.0593,5.5234,0;0,-1.0058,0;2.6938,-1.3184,0;5.2476,3.9933,0;2.6938,.311,0;5.8888,10.2807,0;6.9785,4.0554,0;4.6885,7.4724,0;7.2871,7.5656,0;4.6335,8.9759,0;7.2343,9.0692,0;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;7.0408,6.0589,0;7.0766,5.0595,0;7.5584,5.5771,0;3.4784,1.1075,0;2.5273,1.4166,0;5.5597,5.5055,0;6.3125,10.5461,0;5.4471,10.515,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;
Duplicates	CHEMBL103037_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103037_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103037_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103037_s0_t1.sdf