CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101374 (1455)

Formula C₂₈H₃₀N₄O

MW 438.57

InChIKey HXCOKIFMWJDWPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 5.1384

PSA 51.02

MR 136.083

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.8404

PM7_Total_Energy_ev -4883.68967

PM7_Electronic_Energy_ev -46455.47681

PM7_Dipole_Debye 3.56852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 455.67

PM7_COSMO_Volue_cubic_ang 557.49

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 2.7957618285714285

OPENEYE_Name 1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-3,3-diphenyl-propan-1-one

SMILES c1ccc(cc1)C(c2ccccc2)CC(=O)N3CCC(CC3)Cn4c5ccncc5nc4C

Canonical_SMILES O=C(N1CCC(CC1)Cn1c(C)nc2c1ccnc2)CC(c1ccccc1)c1ccccc1

InChI 1/C28H30N4O/c1-21-30-26-19-29-15-12-27(26)32(21)20-22-13-16-31(17-14-22)28(33)18-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-12,15,19,22,25H,13-14,16-18,20H2,1H3

InChI_3D 1S/C28H30N4O/c1-21-30-26-19-29-15-12-27(26)32(21)20-22-13-16-31(17-14-22)28(33)18-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-12,15,19,22,25H,13-14,16-18,20H2,1H3

AuxInfo 1/0/N:25,1,2,3,4,5,6,7,8,9,10,11,20,21,12,22,23,26,13,27,18,24,14,15,28,16,17,19,29,30,32,31,33/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(23,24)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s13;s11d16;;;;;s20;s21;s20s21;s18;s19;s24;s14s15s26;s12d13;s16d18;s17s18s27;s19s22s23;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;/rC:6.7353,.6629,0;10.2599,7.3066,0;6.2021,1.5089,0;7.7348,.6958,0;10.7931,6.4606,0;9.2604,7.2737,0;6.6732,2.3969,0;8.2059,1.5838,0;10.322,5.5726,0;8.7893,6.3857,0;.868,.5079,0;;.868,-1.5037,0;7.6775,2.4388,0;9.3177,5.5307,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;6.7308,4.9221,0;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;7.6142,4.4534,0;3.0029,1.262,0;8.4976,3.9848,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;6.695,5.9214,0;6.501,.2212,0;10.4942,7.7483,0;5.7025,1.4903,0;7.9995,.2717,0;11.2927,6.4792,0;8.9957,7.6979,0;6.4066,2.8199,0;8.7056,1.6002,0;10.5886,5.1496,0;8.2896,6.3693,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;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;7.8485,4.8951,0;7.3799,4.0117,0;3.4784,1.1075,0;2.5273,1.4166,0;8.9393,3.7504,0;

Duplicates CHEMBL101374

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101374.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101374.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101374.sdf

Formula	C₂₈H₃₀N₄O
MW	438.57
InChIKey	HXCOKIFMWJDWPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	5.1384
PSA	51.02
MR	136.083
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.8404
PM7_Total_Energy_ev	-4883.68967
PM7_Electronic_Energy_ev	-46455.47681
PM7_Dipole_Debye	3.56852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	455.67
PM7_COSMO_Volue_cubic_ang	557.49
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	2.7957618285714285
OPENEYE_Name	1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-3,3-diphenyl-propan-1-one
SMILES	c1ccc(cc1)C(c2ccccc2)CC(=O)N3CCC(CC3)Cn4c5ccncc5nc4C
Canonical_SMILES	O=C(N1CCC(CC1)Cn1c(C)nc2c1ccnc2)CC(c1ccccc1)c1ccccc1
InChI	1/C28H30N4O/c1-21-30-26-19-29-15-12-27(26)32(21)20-22-13-16-31(17-14-22)28(33)18-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-12,15,19,22,25H,13-14,16-18,20H2,1H3
InChI_3D	1S/C28H30N4O/c1-21-30-26-19-29-15-12-27(26)32(21)20-22-13-16-31(17-14-22)28(33)18-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-12,15,19,22,25H,13-14,16-18,20H2,1H3
AuxInfo	1/0/N:25,1,2,3,4,5,6,7,8,9,10,11,20,21,12,22,23,26,13,27,18,24,14,15,28,16,17,19,29,30,32,31,33/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)(23,24)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s13;s11d16;;;;;s20;s21;s20s21;s18;s19;s24;s14s15s26;s12d13;s16d18;s17s18s27;s19s22s23;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;/rC:6.7353,.6629,0;10.2599,7.3066,0;6.2021,1.5089,0;7.7348,.6958,0;10.7931,6.4606,0;9.2604,7.2737,0;6.6732,2.3969,0;8.2059,1.5838,0;10.322,5.5726,0;8.7893,6.3857,0;.868,.5079,0;;.868,-1.5037,0;7.6775,2.4388,0;9.3177,5.5307,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;6.7308,4.9221,0;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;7.6142,4.4534,0;3.0029,1.262,0;8.4976,3.9848,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;6.695,5.9214,0;6.501,.2212,0;10.4942,7.7483,0;5.7025,1.4903,0;7.9995,.2717,0;11.2927,6.4792,0;8.9957,7.6979,0;6.4066,2.8199,0;8.7056,1.6002,0;10.5886,5.1496,0;8.2896,6.3693,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;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;7.8485,4.8951,0;7.3799,4.0117,0;3.4784,1.1075,0;2.5273,1.4166,0;8.9393,3.7504,0;
Duplicates	CHEMBL101374
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101374.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101374.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101374.sdf