CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198844 (2541788)

Formula C₂₅H₃₀ClN₇O₂

MW 496.01

InChIKey ONGLVKUUEUYJSJ-IQIHUESNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 4.3114

PSA 113.95

MR 135.972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.51778

PM7_Total_Energy_ev -5635.52486

PM7_Electronic_Energy_ev -49433.43892

PM7_Dipole_Debye 8.44842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 508.3

PM7_COSMO_Volue_cubic_ang 590.3

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 7.403

PM7_Global_Hardness_ev 3.7015

PM7_Global_Softness_ev 0.270160745643658

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -0.925375

PM7_Electrophilicity_ev 3.6224317506416317

OPENEYE_Name (2~{S})-2-[2-[[4-[(8-chloro-1,7-naphthyridin-2-yl)amino]cyclohexyl]methylamino]pyrimidin-5-yl]-~{N}-(oxetan-3-yl)propanamide

SMILES c1cc(nc2c1ccnc2Cl)NC3CCC(CC3)CNc4ncc(cn4)C(C(=O)NC5COC5)C

Canonical_SMILES C[C@@H](c1cnc(nc1)NC[C@@H]1CC[C@H](CC1)Nc1ccc2c(n1)c(Cl)ncc2)C(=O)NC1COC1

InChI 1/C25H30ClN7O2/c1-15(24(34)32-20-13-35-14-20)18-11-29-25(30-12-18)28-10-16-2-5-19(6-3-16)31-21-7-4-17-8-9-27-23(26)22(17)33-21/h4,7-9,11-12,15-16,19-20H,2-3,5-6,10,13-14H2,1H3,(H,31,33)(H,32,34)(H,28,29,30)/f/h28,31-32H

InChI_3D 1S/C25H30ClN7O2/c1-15(24(34)32-20-13-35-14-20)18-11-29-25(30-12-18)28-10-16-2-5-19(6-3-16)31-21-7-4-17-8-9-27-23(26)22(17)33-21/h4,7-9,11-12,15-16,19-20H,2-3,5-6,10,13-14H2,1H3,(H,31,33)(H,32,34)(H,28,29,30)/t15-,16-,19-/m0/s1

AuxInfo 1/1/N:23,14,15,1,16,17,2,3,4,24,5,6,18,19,25,20,7,8,21,22,10,9,11,13,12,35,26,31,27,28,30,32,29,33,34/E:(2,3)(5,6)(11,12)(13,14)(29,30)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1s3;d5s6;d7;s2;s9;;;;;s14;s15;;;s14s15;s16s17;s18s19;;s20;s8s13s23;s4d11;s5d12;d6s12;s9d10;s10s21;s12s24;s13s22;d13;s18s19;s11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s30;s31;s32;/rC:-.8766,-.498,0;;-2.6098,-.492,0;-3.4805,.0073,0;8.4857,1.5784,0;9.3454,.0713,0;-1.7434,.0073,0;9.3534,1.0713,0;-1.7391,1.0162,0;.0043,1.0087,0;-2.6098,1.5258,0;7.6103,.0806,0;11.7441,2.4304,0;3.7269,1.7335,0;4.0224,.0239,0;2.7364,1.5623,0;3.0319,-.1473,0;14.1414,4.7894,0;13.7663,3.4259,0;4.3649,.9634,0;2.3838,.621,0;13.2722,4.2952,0;11.369,1.0668,0;5.8783,.0848,0;10.8748,1.9361,0;-3.4805,1.0162,0;7.6099,1.0856,0;8.4781,-.4265,0;-.868,1.5198,0;.873,1.5041,0;6.7431,-.4173,0;11.7508,3.4303,0;12.6068,1.9246,0;14.6356,3.9201,0;-2.6098,2.5258,0;-.8794,-.998,0;.4316,-.2524,0;-2.6093,-.992,0;-3.9131,-.2433,0;8.4898,2.0784,0;9.7771,-.181,0;4.1612,1.9812,0;3.5579,2.2041,0;4.0212,-.4761,0;4.5147,-.0637,0;2.739,2.0623,0;2.2446,1.6527,0;2.599,-.3976,0;3.2022,-.6174,0;13.8943,5.224,0;14.5761,5.0365,0;14.0134,2.9913,0;13.3317,3.1788,0;4.6879,1.3451,0;2.0619,.2384,0;13.0251,4.7299,0;10.9343,.8197,0;11.6161,.6321,0;11.8037,1.3139,0;5.6273,-.3476,0;6.1293,.5172,0;10.6277,2.3708,0;.8756,2.0041,0;6.7419,-.9173,0;11.3195,3.6832,0;

Duplicates CHEMBL5198844

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198844.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198844.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198844.sdf

Formula	C₂₅H₃₀ClN₇O₂
MW	496.01
InChIKey	ONGLVKUUEUYJSJ-IQIHUESNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	4.3114
PSA	113.95
MR	135.972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.51778
PM7_Total_Energy_ev	-5635.52486
PM7_Electronic_Energy_ev	-49433.43892
PM7_Dipole_Debye	8.44842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	508.3
PM7_COSMO_Volue_cubic_ang	590.3
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	7.403
PM7_Global_Hardness_ev	3.7015
PM7_Global_Softness_ev	0.270160745643658
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-0.925375
PM7_Electrophilicity_ev	3.6224317506416317
OPENEYE_Name	(2~{S})-2-[2-[[4-[(8-chloro-1,7-naphthyridin-2-yl)amino]cyclohexyl]methylamino]pyrimidin-5-yl]-~{N}-(oxetan-3-yl)propanamide
SMILES	c1cc(nc2c1ccnc2Cl)NC3CCC(CC3)CNc4ncc(cn4)C(C(=O)NC5COC5)C
Canonical_SMILES	C[C@@H](c1cnc(nc1)NC[C@@H]1CC[C@H](CC1)Nc1ccc2c(n1)c(Cl)ncc2)C(=O)NC1COC1
InChI	1/C25H30ClN7O2/c1-15(24(34)32-20-13-35-14-20)18-11-29-25(30-12-18)28-10-16-2-5-19(6-3-16)31-21-7-4-17-8-9-27-23(26)22(17)33-21/h4,7-9,11-12,15-16,19-20H,2-3,5-6,10,13-14H2,1H3,(H,31,33)(H,32,34)(H,28,29,30)/f/h28,31-32H
InChI_3D	1S/C25H30ClN7O2/c1-15(24(34)32-20-13-35-14-20)18-11-29-25(30-12-18)28-10-16-2-5-19(6-3-16)31-21-7-4-17-8-9-27-23(26)22(17)33-21/h4,7-9,11-12,15-16,19-20H,2-3,5-6,10,13-14H2,1H3,(H,31,33)(H,32,34)(H,28,29,30)/t15-,16-,19-/m0/s1
AuxInfo	1/1/N:23,14,15,1,16,17,2,3,4,24,5,6,18,19,25,20,7,8,21,22,10,9,11,13,12,35,26,31,27,28,30,32,29,33,34/E:(2,3)(5,6)(11,12)(13,14)(29,30)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1s3;d5s6;d7;s2;s9;;;;;s14;s15;;;s14s15;s16s17;s18s19;;s20;s8s13s23;s4d11;s5d12;d6s12;s9d10;s10s21;s12s24;s13s22;d13;s18s19;s11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s30;s31;s32;/rC:-.8766,-.498,0;;-2.6098,-.492,0;-3.4805,.0073,0;8.4857,1.5784,0;9.3454,.0713,0;-1.7434,.0073,0;9.3534,1.0713,0;-1.7391,1.0162,0;.0043,1.0087,0;-2.6098,1.5258,0;7.6103,.0806,0;11.7441,2.4304,0;3.7269,1.7335,0;4.0224,.0239,0;2.7364,1.5623,0;3.0319,-.1473,0;14.1414,4.7894,0;13.7663,3.4259,0;4.3649,.9634,0;2.3838,.621,0;13.2722,4.2952,0;11.369,1.0668,0;5.8783,.0848,0;10.8748,1.9361,0;-3.4805,1.0162,0;7.6099,1.0856,0;8.4781,-.4265,0;-.868,1.5198,0;.873,1.5041,0;6.7431,-.4173,0;11.7508,3.4303,0;12.6068,1.9246,0;14.6356,3.9201,0;-2.6098,2.5258,0;-.8794,-.998,0;.4316,-.2524,0;-2.6093,-.992,0;-3.9131,-.2433,0;8.4898,2.0784,0;9.7771,-.181,0;4.1612,1.9812,0;3.5579,2.2041,0;4.0212,-.4761,0;4.5147,-.0637,0;2.739,2.0623,0;2.2446,1.6527,0;2.599,-.3976,0;3.2022,-.6174,0;13.8943,5.224,0;14.5761,5.0365,0;14.0134,2.9913,0;13.3317,3.1788,0;4.6879,1.3451,0;2.0619,.2384,0;13.0251,4.7299,0;10.9343,.8197,0;11.6161,.6321,0;11.8037,1.3139,0;5.6273,-.3476,0;6.1293,.5172,0;10.6277,2.3708,0;.8756,2.0041,0;6.7419,-.9173,0;11.3195,3.6832,0;
Duplicates	CHEMBL5198844
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198844.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198844.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198844.sdf