CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197170_p0 (2540023)

Formula C₂₇H₃₅N₅O₂

MW 461.61

InChIKey GLYHKPNATCXTDU-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.0402

PSA 74.23

MR 144.103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.87393

PM7_Total_Energy_ev -5310.48214

PM7_Electronic_Energy_ev -49786.61517

PM7_Dipole_Debye 9.79977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 488.9

PM7_COSMO_Volue_cubic_ang 575.95

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 2.572068310205084

OPENEYE_Name 1-isopropyl-5-[2-[1-[2-oxo-2-(1-piperidyl)ethyl]-4-piperidyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-one

SMILES c1cnc2c(c1c3ccc(=O)n(c3)C(C)C)cc([nH]2)C4CCN(CC4)CC(=O)N5CCCCC5

Canonical_SMILES O=C(N1CCCCC1)CN1CCC(CC1)c1cc2c([nH]1)nccc2c1ccc(=O)n(c1)C(C)C

InChI 1/C27H35N5O2/c1-19(2)32-17-21(6-7-25(32)33)22-8-11-28-27-23(22)16-24(29-27)20-9-14-30(15-10-20)18-26(34)31-12-4-3-5-13-31/h6-8,11,16-17,19-20H,3-5,9-10,12-15,18H2,1-2H3,(H,28,29)/f/h29H

InChI_3D 1S/C27H35N5O2/c1-19(2)32-17-21(6-7-25(32)33)22-8-11-28-27-23(22)16-24(29-27)20-9-14-30(15-10-20)18-26(34)31-12-4-3-5-13-31/h6-8,11,16-17,19-20H,3-5,9-10,12-15,18H2,1-2H3,(H,28,29)

AuxInfo 1/1/N:24,25,14,15,16,8,9,1,17,18,3,19,20,21,22,2,10,26,27,23,11,5,4,6,12,13,7,28,29,32,31,30,33,34/E:(1,2)(4,5)(9,10)(12,13)(14,15)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;s14;s14;;;s15;s16;s17;s18;s6s17s18;;;s13;s24s25;s3d7;s6s7;s10s12s27;s13s19s20;s21s22s26;d12;d13;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s29;/rC:;2.6938,.311,0;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;1.736,-1.0071,0;1.7333,2.0092,0;1.7377,3.0092,0;-.0018,2.0118,0;.868,1.5079,0;.8679,3.5131,0;8.1106,-3.0782,0;10.9384,-2.0457,0;10.7686,-3.0312,0;10.1735,-1.4014,0;5.9742,-.1578,0;4.8603,-1.488,0;9.8244,-3.3759,0;9.2293,-1.7462,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;-1.3728,2.6529,0;-.3703,4.3835,0;7.3439,-2.4362,0;-.8716,3.5182,0;.868,-1.5037,0;2.6938,-1.3184,0;-.0063,3.0169,0;9.0499,-2.7352,0;6.5772,-1.7942,0;.8723,4.513,0;7.938,-4.0632,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;2.166,1.7585,0;2.1714,3.2579,0;-.4344,1.7611,0;11.1884,-1.6126,0;11.4086,-2.2157,0;11.2686,-3.0297,0;10.8564,-3.5234,0;9.9235,-.9684,0;10.5568,-1.0804,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;10.0757,-3.8082,0;9.4429,-3.6992,0;8.7293,-1.7447,0;9.1429,-1.2537,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;-.9402,2.4022,0;-1.6235,2.2202,0;-1.8055,2.9035,0;.0623,4.1328,0;-.803,4.6341,0;-.1197,4.8161,0;7.0229,-2.8195,0;7.6649,-2.0528,0;-1.3042,3.7688,0;2.8483,-1.7939,0;

Duplicates CHEMBL5197170_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197170_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197170_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197170_p0.sdf

Formula	C₂₇H₃₅N₅O₂
MW	461.61
InChIKey	GLYHKPNATCXTDU-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.0402
PSA	74.23
MR	144.103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.87393
PM7_Total_Energy_ev	-5310.48214
PM7_Electronic_Energy_ev	-49786.61517
PM7_Dipole_Debye	9.79977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	488.9
PM7_COSMO_Volue_cubic_ang	575.95
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	2.572068310205084
OPENEYE_Name	1-isopropyl-5-[2-[1-[2-oxo-2-(1-piperidyl)ethyl]-4-piperidyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-one
SMILES	c1cnc2c(c1c3ccc(=O)n(c3)C(C)C)cc([nH]2)C4CCN(CC4)CC(=O)N5CCCCC5
Canonical_SMILES	O=C(N1CCCCC1)CN1CCC(CC1)c1cc2c([nH]1)nccc2c1ccc(=O)n(c1)C(C)C
InChI	1/C27H35N5O2/c1-19(2)32-17-21(6-7-25(32)33)22-8-11-28-27-23(22)16-24(29-27)20-9-14-30(15-10-20)18-26(34)31-12-4-3-5-13-31/h6-8,11,16-17,19-20H,3-5,9-10,12-15,18H2,1-2H3,(H,28,29)/f/h29H
InChI_3D	1S/C27H35N5O2/c1-19(2)32-17-21(6-7-25(32)33)22-8-11-28-27-23(22)16-24(29-27)20-9-14-30(15-10-20)18-26(34)31-12-4-3-5-13-31/h6-8,11,16-17,19-20H,3-5,9-10,12-15,18H2,1-2H3,(H,28,29)
AuxInfo	1/1/N:24,25,14,15,16,8,9,1,17,18,3,19,20,21,22,2,10,26,27,23,11,5,4,6,12,13,7,28,29,32,31,30,33,34/E:(1,2)(4,5)(9,10)(12,13)(14,15)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;s14;s14;;;s15;s16;s17;s18;s6s17s18;;;s13;s24s25;s3d7;s6s7;s10s12s27;s13s19s20;s21s22s26;d12;d13;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s29;/rC:;2.6938,.311,0;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;1.736,-1.0071,0;1.7333,2.0092,0;1.7377,3.0092,0;-.0018,2.0118,0;.868,1.5079,0;.8679,3.5131,0;8.1106,-3.0782,0;10.9384,-2.0457,0;10.7686,-3.0312,0;10.1735,-1.4014,0;5.9742,-.1578,0;4.8603,-1.488,0;9.8244,-3.3759,0;9.2293,-1.7462,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;-1.3728,2.6529,0;-.3703,4.3835,0;7.3439,-2.4362,0;-.8716,3.5182,0;.868,-1.5037,0;2.6938,-1.3184,0;-.0063,3.0169,0;9.0499,-2.7352,0;6.5772,-1.7942,0;.8723,4.513,0;7.938,-4.0632,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;2.166,1.7585,0;2.1714,3.2579,0;-.4344,1.7611,0;11.1884,-1.6126,0;11.4086,-2.2157,0;11.2686,-3.0297,0;10.8564,-3.5234,0;9.9235,-.9684,0;10.5568,-1.0804,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;10.0757,-3.8082,0;9.4429,-3.6992,0;8.7293,-1.7447,0;9.1429,-1.2537,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;-.9402,2.4022,0;-1.6235,2.2202,0;-1.8055,2.9035,0;.0623,4.1328,0;-.803,4.6341,0;-.1197,4.8161,0;7.0229,-2.8195,0;7.6649,-2.0528,0;-1.3042,3.7688,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5197170_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197170_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197170_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197170_p0.sdf