CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103071_s0_t1 (3175)

Formula C₂₅H₃₂N₆O₃

MW 464.57

InChIKey BZGUOMKUCDROKD-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 4.348

PSA 115.37

MR 134.897

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.4276

PM7_Total_Energy_ev -5506.16468

PM7_Electronic_Energy_ev -50412.06884

PM7_Dipole_Debye 0.86403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.466

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 492.89

PM7_COSMO_Volue_cubic_ang 567.61

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.466

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 2.6195430134894373

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

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

Canonical_SMILES CCOC(=O)N[C@@H](c1ccc(cc1)N)CC(=O)N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2

InChI 1/C25H32N6O3/c1-3-34-25(33)29-21(19-4-6-20(26)7-5-19)14-24(32)30-12-9-18(10-13-30)16-31-17(2)28-22-15-27-11-8-23(22)31/h4-8,11,15,18,21H,3,9-10,12-14,16,26H2,1-2H3,(H,29,33)/f/h29H

InChI_3D 1S/C25H32N6O3/c1-3-34-25(33)29-21(19-4-6-20(26)7-5-19)14-24(32)30-12-9-18(10-13-30)16-31-17(2)28-22-15-27-11-8-23(22)31/h4-8,11,15,18,21H,3,9-10,12-14,16,26H2,1-2H3,(H,29,33)/t21-/m1/s1

AuxInfo 1/1/N:21,20,24,1,2,3,4,7,15,16,8,17,18,22,9,23,12,19,5,6,25,10,11,13,14,30,26,27,31,28,29,32,33,34/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s7d10;;;;;;s15;s16;s15s16;s12;;s13;s19;s21;s5s22;s8d9;s10d12;s13s17s18;s11s12s23;s6;s14s25;d13;d14;s14s24;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;s30;s31;s7;s8;s9;/rC:2.4168,9.362,0;1.3472,7.9959,0;1.6253,9.9817,0;.5557,8.6156,0;2.2737,8.3723,0;.6908,9.6116,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;2.4188,5.7187,0;5.3666,7.0507,0;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;8.0091,7.1816,0;3.0352,6.5061,0;3.0029,1.262,0;7.0816,6.8079,0;3.6517,7.2935,0;0,-1.0058,0;2.6938,-1.3184,0;2.7924,4.7911,0;2.6938,.311,0;-.0966,10.228,0;4.4391,6.677,0;1.4286,5.8589,0;5.5068,8.0408,0;6.154,6.4343,0;2.8808,9.5482,0;1.2779,7.5007,0;1.6968,10.4765,0;.0925,8.4273,0;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;8.196,6.7178,0;7.8223,7.6454,0;8.4729,7.3685,0;3.4289,6.1979,0;2.6415,6.8143,0;2.5273,1.4166,0;3.4784,1.1075,0;6.8947,7.2717,0;7.2684,6.3442,0;3.9599,7.6872,0;-.5604,10.0412,0;-.0265,10.7231,0;4.369,6.182,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;

Duplicates CHEMBL103071_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103071_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103071_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103071_s0_t1.sdf

Formula	C₂₅H₃₂N₆O₃
MW	464.57
InChIKey	BZGUOMKUCDROKD-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	4.348
PSA	115.37
MR	134.897
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.4276
PM7_Total_Energy_ev	-5506.16468
PM7_Electronic_Energy_ev	-50412.06884
PM7_Dipole_Debye	0.86403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.466
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	492.89
PM7_COSMO_Volue_cubic_ang	567.61
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.466
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	2.6195430134894373
OPENEYE_Name	ethyl ~{N}-[(1~{R})-1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-3-oxo-propyl]carbamate
SMILES	c1cc(ccc1C(CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)NC(=O)OCC)N
Canonical_SMILES	CCOC(=O)N[C@@H](c1ccc(cc1)N)CC(=O)N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2
InChI	1/C25H32N6O3/c1-3-34-25(33)29-21(19-4-6-20(26)7-5-19)14-24(32)30-12-9-18(10-13-30)16-31-17(2)28-22-15-27-11-8-23(22)31/h4-8,11,15,18,21H,3,9-10,12-14,16,26H2,1-2H3,(H,29,33)/f/h29H
InChI_3D	1S/C25H32N6O3/c1-3-34-25(33)29-21(19-4-6-20(26)7-5-19)14-24(32)30-12-9-18(10-13-30)16-31-17(2)28-22-15-27-11-8-23(22)31/h4-8,11,15,18,21H,3,9-10,12-14,16,26H2,1-2H3,(H,29,33)/t21-/m1/s1
AuxInfo	1/1/N:21,20,24,1,2,3,4,7,15,16,8,17,18,22,9,23,12,19,5,6,25,10,11,13,14,30,26,27,31,28,29,32,33,34/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s7d10;;;;;;s15;s16;s15s16;s12;;s13;s19;s21;s5s22;s8d9;s10d12;s13s17s18;s11s12s23;s6;s14s25;d13;d14;s14s24;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;s30;s31;s7;s8;s9;/rC:2.4168,9.362,0;1.3472,7.9959,0;1.6253,9.9817,0;.5557,8.6156,0;2.2737,8.3723,0;.6908,9.6116,0;.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;2.4188,5.7187,0;5.3666,7.0507,0;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;8.0091,7.1816,0;3.0352,6.5061,0;3.0029,1.262,0;7.0816,6.8079,0;3.6517,7.2935,0;0,-1.0058,0;2.6938,-1.3184,0;2.7924,4.7911,0;2.6938,.311,0;-.0966,10.228,0;4.4391,6.677,0;1.4286,5.8589,0;5.5068,8.0408,0;6.154,6.4343,0;2.8808,9.5482,0;1.2779,7.5007,0;1.6968,10.4765,0;.0925,8.4273,0;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;8.196,6.7178,0;7.8223,7.6454,0;8.4729,7.3685,0;3.4289,6.1979,0;2.6415,6.8143,0;2.5273,1.4166,0;3.4784,1.1075,0;6.8947,7.2717,0;7.2684,6.3442,0;3.9599,7.6872,0;-.5604,10.0412,0;-.0265,10.7231,0;4.369,6.182,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;
Duplicates	CHEMBL103071_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103071_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103071_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103071_s0_t1.sdf