CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197072 (2539920)

Formula C₂₇H₂₈ClN₇O₃

MW 534.02

InChIKey NRESBMASWDVINZ-ULOXKXMCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.36

logP 4.8382

PSA 135.27

MR 151.23

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.84894

PM7_Total_Energy_ev -6150.33567

PM7_Electronic_Energy_ev -60119.46096

PM7_Dipole_Debye 6.91493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 491.45

PM7_COSMO_Volue_cubic_ang 623.99

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 2.9856084905660376

OPENEYE_Name 2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1~{H}-indol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c([nH]c4c3)C)C(=O)N5CCC(CC5)O)Cl

Canonical_SMILES CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]c(c2C(=O)N1CCC(CC1)O)C

InChI 1/C27H28ClN7O3/c1-15-23(26(38)35-11-9-17(36)10-12-35)18-8-7-16(13-22(18)31-15)32-27-30-14-20(28)24(34-27)33-21-6-4-3-5-19(21)25(37)29-2/h3-8,13-14,17,31,36H,9-12H2,1-2H3,(H,29,37)(H2,30,32,33,34)/f/h29,32-33H

InChI_3D 1S/C27H28ClN7O3/c1-15-23(26(38)35-11-9-17(36)10-12-35)18-8-7-16(13-22(18)31-15)32-27-30-14-20(28)24(34-27)33-21-6-4-3-5-19(21)25(37)29-2/h3-8,13-14,17,31,36H,9-12H2,1-2H3,(H,29,37)(H2,30,32,33,34)

AuxInfo 1/1/N:26,27,1,2,4,5,6,3,21,22,23,24,7,8,16,13,25,9,10,15,14,12,11,17,20,19,18,38,34,28,30,33,32,29,31,37,36,35/E:(9,10)(11,12)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s9;s7d9;s6d7;d5s10;d8;d11;s15;;s11;s10;;;s21;s22;s21s22;s16;;s8d18;d17s18;s12s16;s19s23s24;s14s17;s13s18;s20s27;d19;d20;s25;s15;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s30;s32;s33;s34;s37;/rC:.8629,8.2663,0;-.0046,7.7687,0;.868,-.4978,0;1.7304,7.7688,0;-.0045,6.7635,0;;.868,1.5138,0;-1.7379,4.0056,0;1.736,-.0012,0;1.7305,6.7636,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.863,6.2559,0;-.8675,4.5082,0;3.2858,.5023,0;-.0029,4.0058,0;-.8705,2.5032,0;3.2345,-1.9769,0;2.598,6.2663,0;2.1976,-4.4247,0;.9083,-3.2637,0;2.8702,-3.6778,0;1.5809,-2.5168,0;1.22,-4.2139,0;4.2858,.5024,0;4.33,6.2715,0;-1.7437,3.0006,0;0,3.0058,0;2.6938,1.3169,0;2.5653,-2.72,0;.8631,4.5059,0;-.8675,1.5032,0;3.4625,6.7689,0;4.2126,-2.1848,0;2.601,5.2663,0;-.5127,-4.4591,0;-.8662,5.5082,0;.8629,8.7663,0;-.4373,8.0193,0;.8677,-.9978,0;2.163,8.0195,0;-.4383,6.5148,0;-.4327,-.2506,0;.868,2.0138,0;-2.1703,4.2568,0;2.0094,-4.888,0;2.6214,-4.6901,0;.6001,-2.87,0;.4673,-3.4993,0;3.1773,-4.0724,0;3.3127,-3.4448,0;1.7664,-2.0524,0;1.1564,-2.2526,0;1.2021,-4.7136,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;4.5787,6.7052,0;4.0814,5.8377,0;4.7638,6.0228,0;2.8483,1.7924,0;1.2962,4.2559,0;-1.2998,1.252,0;3.461,7.2689,0;-.6996,-4.9229,0;

Duplicates CHEMBL5197072

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197072.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197072.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197072.sdf

Formula	C₂₇H₂₈ClN₇O₃
MW	534.02
InChIKey	NRESBMASWDVINZ-ULOXKXMCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.36
logP	4.8382
PSA	135.27
MR	151.23
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.84894
PM7_Total_Energy_ev	-6150.33567
PM7_Electronic_Energy_ev	-60119.46096
PM7_Dipole_Debye	6.91493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	491.45
PM7_COSMO_Volue_cubic_ang	623.99
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	2.9856084905660376
OPENEYE_Name	2-[[5-chloro-2-[[3-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1~{H}-indol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c([nH]c4c3)C)C(=O)N5CCC(CC5)O)Cl
Canonical_SMILES	CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]c(c2C(=O)N1CCC(CC1)O)C
InChI	1/C27H28ClN7O3/c1-15-23(26(38)35-11-9-17(36)10-12-35)18-8-7-16(13-22(18)31-15)32-27-30-14-20(28)24(34-27)33-21-6-4-3-5-19(21)25(37)29-2/h3-8,13-14,17,31,36H,9-12H2,1-2H3,(H,29,37)(H2,30,32,33,34)/f/h29,32-33H
InChI_3D	1S/C27H28ClN7O3/c1-15-23(26(38)35-11-9-17(36)10-12-35)18-8-7-16(13-22(18)31-15)32-27-30-14-20(28)24(34-27)33-21-6-4-3-5-19(21)25(37)29-2/h3-8,13-14,17,31,36H,9-12H2,1-2H3,(H,29,37)(H2,30,32,33,34)
AuxInfo	1/1/N:26,27,1,2,4,5,6,3,21,22,23,24,7,8,16,13,25,9,10,15,14,12,11,17,20,19,18,38,34,28,30,33,32,29,31,37,36,35/E:(9,10)(11,12)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s9;s7d9;s6d7;d5s10;d8;d11;s15;;s11;s10;;;s21;s22;s21s22;s16;;s8d18;d17s18;s12s16;s19s23s24;s14s17;s13s18;s20s27;d19;d20;s25;s15;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s30;s32;s33;s34;s37;/rC:.8629,8.2663,0;-.0046,7.7687,0;.868,-.4978,0;1.7304,7.7688,0;-.0045,6.7635,0;;.868,1.5138,0;-1.7379,4.0056,0;1.736,-.0012,0;1.7305,6.7636,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.863,6.2559,0;-.8675,4.5082,0;3.2858,.5023,0;-.0029,4.0058,0;-.8705,2.5032,0;3.2345,-1.9769,0;2.598,6.2663,0;2.1976,-4.4247,0;.9083,-3.2637,0;2.8702,-3.6778,0;1.5809,-2.5168,0;1.22,-4.2139,0;4.2858,.5024,0;4.33,6.2715,0;-1.7437,3.0006,0;0,3.0058,0;2.6938,1.3169,0;2.5653,-2.72,0;.8631,4.5059,0;-.8675,1.5032,0;3.4625,6.7689,0;4.2126,-2.1848,0;2.601,5.2663,0;-.5127,-4.4591,0;-.8662,5.5082,0;.8629,8.7663,0;-.4373,8.0193,0;.8677,-.9978,0;2.163,8.0195,0;-.4383,6.5148,0;-.4327,-.2506,0;.868,2.0138,0;-2.1703,4.2568,0;2.0094,-4.888,0;2.6214,-4.6901,0;.6001,-2.87,0;.4673,-3.4993,0;3.1773,-4.0724,0;3.3127,-3.4448,0;1.7664,-2.0524,0;1.1564,-2.2526,0;1.2021,-4.7136,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;4.5787,6.7052,0;4.0814,5.8377,0;4.7638,6.0228,0;2.8483,1.7924,0;1.2962,4.2559,0;-1.2998,1.252,0;3.461,7.2689,0;-.6996,-4.9229,0;
Duplicates	CHEMBL5197072
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197072.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197072.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197072.sdf