CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192808_p0 (2535245)

Formula C₂₄H₂₈ClN₅O₂

MW 453.97

InChIKey HMLILOJMZFYFNN-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.3328

PSA 79.26

MR 131.181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.25941

PM7_Total_Energy_ev -5114.27532

PM7_Electronic_Energy_ev -46735.03121

PM7_Dipole_Debye 7.44958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 453.86

PM7_COSMO_Volue_cubic_ang 539.32

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 3.2465795603245224

OPENEYE_Name 1-[2-(4-chloroanilino)-2-oxo-ethyl]-~{N}-(1-isopropyl-4-piperidyl)pyrrolo[2,3-b]pyridine-2-carboxamide

SMILES c1cc2cc(n(c2nc1)CC(=O)Nc3ccc(cc3)Cl)C(=O)NC4CCN(CC4)C(C)C

Canonical_SMILES O=C(Cn1c(cc2c1nccc2)C(=O)NC1CCN(CC1)C(C)C)Nc1ccc(cc1)Cl

InChI 1/C24H28ClN5O2/c1-16(2)29-12-9-20(10-13-29)28-24(32)21-14-17-4-3-11-26-23(17)30(21)15-22(31)27-19-7-5-18(25)6-8-19/h3-8,11,14,16,20H,9-10,12-13,15H2,1-2H3,(H,27,31)(H,28,32)/f/h27-28H

InChI_3D 1S/C24H28ClN5O2/c1-16(2)29-12-9-20(10-13-29)28-24(32)21-14-17-4-3-11-26-23(17)30(21)15-22(31)27-19-7-5-18(25)6-8-19/h3-8,11,14,16,20H,9-10,12-13,15H2,1-2H3,(H,27,31)(H,28,32)

AuxInfo 1/1/N:21,22,1,2,5,6,3,4,16,17,8,18,19,7,23,24,9,11,10,20,12,15,13,14,32,25,28,29,27,26,31,30/E:(1,2)(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2s7;s3d4;s5d6;d7;d9;s12;;;;s16;s17;s16s17;;;s15;s21s22;d8s13;s12s13s23;s18s19s24;s10s15;s14s20;d14;d15;s11;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;s29;/rC:;.868,.5079,0;2.2802,-5.6559,0;3.9303,-5.1199,0;2.5908,-6.6119,0;4.2409,-6.0759,0;2.6938,.311,0;0,-1.0058,0;1.736,0,0;2.9515,-4.9147,0;3.5727,-6.8268,0;3.2858,-.5036,0;1.736,-1.0071,0;4.2858,-.5035,0;3.3117,-3.2205,0;3.1421,2.5178,0;4.851,2.2183,0;3.3156,3.5079,0;5.0246,3.2084,0;3.9107,1.878,0;4.7325,6.5669,0;3.5749,5.7546,0;3.0028,-2.2695,0;4.5598,5.5819,0;.868,-1.5037,0;2.6938,-1.3184,0;4.2577,3.8582,0;2.6426,-3.9637,0;4.7857,.3625,0;4.7859,-1.3695,0;4.2899,-3.4285,0;3.8817,-7.7778,0;-.4337,.2487,0;.868,1.0079,0;1.7913,-5.5512,0;4.2644,-4.7478,0;2.2551,-6.9825,0;4.7303,-6.1784,0;2.8483,.7865,0;-.4327,-1.2564,0;2.8934,2.084,0;2.6719,2.6879,0;5.351,2.2183,0;4.9374,1.7258,0;2.8156,3.5064,0;3.2263,3.9999,0;5.2758,3.6407,0;5.4942,3.0369,0;3.5283,1.5558,0;4.24,6.6532,0;5.225,6.4806,0;4.8188,7.0594,0;3.6612,6.2471,0;3.4885,5.2621,0;3.0824,5.8409,0;2.5272,-2.424,0;3.4783,-2.115,0;5.0523,5.4956,0;2.1535,-3.8597,0;5.2857,.3625,0;

Duplicates CHEMBL5192808_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192808_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192808_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192808_p0.sdf

Formula	C₂₄H₂₈ClN₅O₂
MW	453.97
InChIKey	HMLILOJMZFYFNN-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.3328
PSA	79.26
MR	131.181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.25941
PM7_Total_Energy_ev	-5114.27532
PM7_Electronic_Energy_ev	-46735.03121
PM7_Dipole_Debye	7.44958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	453.86
PM7_COSMO_Volue_cubic_ang	539.32
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	3.2465795603245224
OPENEYE_Name	1-[2-(4-chloroanilino)-2-oxo-ethyl]-~{N}-(1-isopropyl-4-piperidyl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILES	c1cc2cc(n(c2nc1)CC(=O)Nc3ccc(cc3)Cl)C(=O)NC4CCN(CC4)C(C)C
Canonical_SMILES	O=C(Cn1c(cc2c1nccc2)C(=O)NC1CCN(CC1)C(C)C)Nc1ccc(cc1)Cl
InChI	1/C24H28ClN5O2/c1-16(2)29-12-9-20(10-13-29)28-24(32)21-14-17-4-3-11-26-23(17)30(21)15-22(31)27-19-7-5-18(25)6-8-19/h3-8,11,14,16,20H,9-10,12-13,15H2,1-2H3,(H,27,31)(H,28,32)/f/h27-28H
InChI_3D	1S/C24H28ClN5O2/c1-16(2)29-12-9-20(10-13-29)28-24(32)21-14-17-4-3-11-26-23(17)30(21)15-22(31)27-19-7-5-18(25)6-8-19/h3-8,11,14,16,20H,9-10,12-13,15H2,1-2H3,(H,27,31)(H,28,32)
AuxInfo	1/1/N:21,22,1,2,5,6,3,4,16,17,8,18,19,7,23,24,9,11,10,20,12,15,13,14,32,25,28,29,27,26,31,30/E:(1,2)(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2s7;s3d4;s5d6;d7;d9;s12;;;;s16;s17;s16s17;;;s15;s21s22;d8s13;s12s13s23;s18s19s24;s10s15;s14s20;d14;d15;s11;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;s29;/rC:;.868,.5079,0;2.2802,-5.6559,0;3.9303,-5.1199,0;2.5908,-6.6119,0;4.2409,-6.0759,0;2.6938,.311,0;0,-1.0058,0;1.736,0,0;2.9515,-4.9147,0;3.5727,-6.8268,0;3.2858,-.5036,0;1.736,-1.0071,0;4.2858,-.5035,0;3.3117,-3.2205,0;3.1421,2.5178,0;4.851,2.2183,0;3.3156,3.5079,0;5.0246,3.2084,0;3.9107,1.878,0;4.7325,6.5669,0;3.5749,5.7546,0;3.0028,-2.2695,0;4.5598,5.5819,0;.868,-1.5037,0;2.6938,-1.3184,0;4.2577,3.8582,0;2.6426,-3.9637,0;4.7857,.3625,0;4.7859,-1.3695,0;4.2899,-3.4285,0;3.8817,-7.7778,0;-.4337,.2487,0;.868,1.0079,0;1.7913,-5.5512,0;4.2644,-4.7478,0;2.2551,-6.9825,0;4.7303,-6.1784,0;2.8483,.7865,0;-.4327,-1.2564,0;2.8934,2.084,0;2.6719,2.6879,0;5.351,2.2183,0;4.9374,1.7258,0;2.8156,3.5064,0;3.2263,3.9999,0;5.2758,3.6407,0;5.4942,3.0369,0;3.5283,1.5558,0;4.24,6.6532,0;5.225,6.4806,0;4.8188,7.0594,0;3.6612,6.2471,0;3.4885,5.2621,0;3.0824,5.8409,0;2.5272,-2.424,0;3.4783,-2.115,0;5.0523,5.4956,0;2.1535,-3.8597,0;5.2857,.3625,0;
Duplicates	CHEMBL5192808_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192808_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192808_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192808_p0.sdf