CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105848_s0_t1 (6094)

Formula C₂₉H₃₂N₆O₂

MW 496.61

InChIKey RGYHMKSQLCOGLF-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 5.0319

PSA 106.14

MR 148.518

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.77002

PM7_Total_Energy_ev -5701.63259

PM7_Electronic_Energy_ev -54445.29556

PM7_Dipole_Debye 3.70012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 517.23

PM7_COSMO_Volue_cubic_ang 607.83

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 2.673835106382979

OPENEYE_Name 4-amino-~{N}-[(1~{R})-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-3-oxo-1-phenyl-propyl]benzamide

SMILES c1ccc(cc1)C(CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)NC(=O)c5ccc(cc5)N

Canonical_SMILES Nc1ccc(cc1)C(=O)N[C@@H](c1ccccc1)CC(=O)N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2

InChI 1/C29H32N6O2/c1-20-32-26-18-31-14-11-27(26)35(20)19-21-12-15-34(16-13-21)28(36)17-25(22-5-3-2-4-6-22)33-29(37)23-7-9-24(30)10-8-23/h2-11,14,18,21,25H,12-13,15-17,19,30H2,1H3,(H,33,37)/f/h33H

InChI_3D 1S/C29H32N6O2/c1-20-32-26-18-31-14-11-27(26)35(20)19-21-12-15-34(16-13-21)28(36)17-25(22-5-3-2-4-6-22)33-29(37)23-7-9-24(30)10-8-23/h2-11,14,18,21,25H,12-13,15-17,19,30H2,1H3,(H,33,37)/t25-/m1/s1

AuxInfo 1/1/N:26,1,2,3,6,7,4,5,8,9,13,21,22,14,23,24,27,15,28,18,25,11,10,12,29,16,17,20,19,34,30,31,35,32,33,37,36/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;d13;;s15;s13d16;;s10;;;;s21;s22;s21s22;s18;s20;s25;s11s27;s14d15;s16d18;s20s23s24;s17s18s28;s12;s19s29;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s34;s34;s35;s13;s14;s15;/rC:-3.2848,6.5261,0;-2.6706,7.3153,0;-2.9138,5.5974,0;2.5751,8.724,0;.8572,8.9671,0;-1.6753,7.1744,0;-1.9185,5.4565,0;2.716,9.7192,0;.9981,9.9624,0;1.6464,8.353,0;-1.2942,6.2443,0;1.9282,10.3435,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;1.5062,7.3628,0;2.4188,5.7187,0;4.1624,3.712,0;2.5531,3.0637,0;3.7868,4.6444,0;2.1775,3.9961,0;3.5437,2.9264,0;4.2858,-.5035,0;1.4286,5.8589,0;3.0029,1.262,0;.4385,5.999,0;0,-1.0058,0;2.6938,-1.3184,0;2.7924,4.7911,0;2.6938,.311,0;2.0684,11.3336,0;.5787,6.9892,0;2.2936,6.7464,0;3.0352,6.5061,0;-3.7798,6.5962,0;-2.8581,7.7788,0;-3.2226,5.2042,0;2.9683,8.4152,0;.3937,8.7796,0;-1.3682,7.569,0;-1.733,4.9922,0;3.1803,9.9047,0;.6035,10.2695,0;4.4959,3.3394,0;4.587,3.9761,0;2.064,2.9597,0;2.571,2.564,0;4.2762,4.7469,0;3.7718,5.1442,0;1.8419,4.3666,0;1.7537,3.7307,0;3.9847,2.6908,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;1.3586,5.3638,0;1.4987,6.3539,0;2.5273,1.4166,0;3.4784,1.1075,0;.3684,5.504,0;2.5321,11.5205,0;1.6747,11.6419,0;.185,7.2974,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;

Duplicates CHEMBL105848_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105848_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105848_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105848_s0_t1.sdf

Formula	C₂₉H₃₂N₆O₂
MW	496.61
InChIKey	RGYHMKSQLCOGLF-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	5.0319
PSA	106.14
MR	148.518
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.77002
PM7_Total_Energy_ev	-5701.63259
PM7_Electronic_Energy_ev	-54445.29556
PM7_Dipole_Debye	3.70012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	517.23
PM7_COSMO_Volue_cubic_ang	607.83
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	2.673835106382979
OPENEYE_Name	4-amino-~{N}-[(1~{R})-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-3-oxo-1-phenyl-propyl]benzamide
SMILES	c1ccc(cc1)C(CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)NC(=O)c5ccc(cc5)N
Canonical_SMILES	Nc1ccc(cc1)C(=O)N[C@@H](c1ccccc1)CC(=O)N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2
InChI	1/C29H32N6O2/c1-20-32-26-18-31-14-11-27(26)35(20)19-21-12-15-34(16-13-21)28(36)17-25(22-5-3-2-4-6-22)33-29(37)23-7-9-24(30)10-8-23/h2-11,14,18,21,25H,12-13,15-17,19,30H2,1H3,(H,33,37)/f/h33H
InChI_3D	1S/C29H32N6O2/c1-20-32-26-18-31-14-11-27(26)35(20)19-21-12-15-34(16-13-21)28(36)17-25(22-5-3-2-4-6-22)33-29(37)23-7-9-24(30)10-8-23/h2-11,14,18,21,25H,12-13,15-17,19,30H2,1H3,(H,33,37)/t25-/m1/s1
AuxInfo	1/1/N:26,1,2,3,6,7,4,5,8,9,13,21,22,14,23,24,27,15,28,18,25,11,10,12,29,16,17,20,19,34,30,31,35,32,33,37,36/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;d13;;s15;s13d16;;s10;;;;s21;s22;s21s22;s18;s20;s25;s11s27;s14d15;s16d18;s20s23s24;s17s18s28;s12;s19s29;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s34;s34;s35;s13;s14;s15;/rC:-3.2848,6.5261,0;-2.6706,7.3153,0;-2.9138,5.5974,0;2.5751,8.724,0;.8572,8.9671,0;-1.6753,7.1744,0;-1.9185,5.4565,0;2.716,9.7192,0;.9981,9.9624,0;1.6464,8.353,0;-1.2942,6.2443,0;1.9282,10.3435,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;1.5062,7.3628,0;2.4188,5.7187,0;4.1624,3.712,0;2.5531,3.0637,0;3.7868,4.6444,0;2.1775,3.9961,0;3.5437,2.9264,0;4.2858,-.5035,0;1.4286,5.8589,0;3.0029,1.262,0;.4385,5.999,0;0,-1.0058,0;2.6938,-1.3184,0;2.7924,4.7911,0;2.6938,.311,0;2.0684,11.3336,0;.5787,6.9892,0;2.2936,6.7464,0;3.0352,6.5061,0;-3.7798,6.5962,0;-2.8581,7.7788,0;-3.2226,5.2042,0;2.9683,8.4152,0;.3937,8.7796,0;-1.3682,7.569,0;-1.733,4.9922,0;3.1803,9.9047,0;.6035,10.2695,0;4.4959,3.3394,0;4.587,3.9761,0;2.064,2.9597,0;2.571,2.564,0;4.2762,4.7469,0;3.7718,5.1442,0;1.8419,4.3666,0;1.7537,3.7307,0;3.9847,2.6908,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;1.3586,5.3638,0;1.4987,6.3539,0;2.5273,1.4166,0;3.4784,1.1075,0;.3684,5.504,0;2.5321,11.5205,0;1.6747,11.6419,0;.185,7.2974,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;
Duplicates	CHEMBL105848_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105848_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105848_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105848_s0_t1.sdf