CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198033 (2540938)

Formula C₂₅H₂₄ClN₇O₃

MW 505.96

InChIKey FAESPAHHQORBAT-MHOQKGKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

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 1.37

logP 4.058

PSA 135.27

MR 141.616

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.80765

PM7_Total_Energy_ev -5849.35211

PM7_Electronic_Energy_ev -53398.67059

PM7_Dipole_Debye 1.62244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 484.24

PM7_COSMO_Volue_cubic_ang 577.94

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 3.040666846506609

OPENEYE_Name 2-[[5-chloro-2-[[3-(3-hydroxyazetidine-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)N5CC(C5)O)Cl

Canonical_SMILES CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]c(c2C(=O)N1CC(C1)O)C

InChI 1/C25H24ClN7O3/c1-13-21(24(36)33-11-15(34)12-33)16-8-7-14(9-20(16)29-13)30-25-28-10-18(26)22(32-25)31-19-6-4-3-5-17(19)23(35)27-2/h3-10,15,29,34H,11-12H2,1-2H3,(H,27,35)(H2,28,30,31,32)/f/h27,30-31H

InChI_3D 1S/C25H24ClN7O3/c1-13-21(24(36)33-11-15(34)12-33)16-8-7-14(9-20(16)29-13)30-25-28-10-18(26)22(32-25)31-19-6-4-3-5-17(19)23(35)27-2/h3-10,15,29,34H,11-12H2,1-2H3,(H,27,35)(H2,28,30,31,32)

AuxInfo 1/1/N:24,25,1,2,4,5,6,3,7,8,21,22,16,13,23,9,10,15,14,12,11,17,20,19,18,36,32,26,28,31,30,27,29,35,34,33/E:(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s9;s7d9;s6d7;d5s10;d8;d11;s15;;s11;s10;;;s21s22;s16;;s8d18;d17s18;s12s16;s19s21s22;s14s17;s13s18;s20s25;d19;d20;s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s28;s30;s31;s32;s35;/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;4.7572,-3.0235,0;5.0513,-1.6403,0;5.5958,-2.4789,0;4.2858,.5024,0;4.33,6.2715,0;-1.7437,3.0006,0;0,3.0058,0;2.6938,1.3169,0;4.2126,-2.1848,0;.8631,4.5059,0;-.8675,1.5032,0;3.4625,6.7689,0;2.5653,-2.72,0;2.601,5.2663,0;6.4345,-1.9343,0;-.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;5.0295,-3.4428,0;4.3378,-3.2958,0;4.779,-1.2209,0;5.4706,-1.368,0;5.8681,-2.8983,0;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;6.88,-2.1613,0;

Duplicates CHEMBL5198033

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198033.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198033.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198033.sdf

Formula	C₂₅H₂₄ClN₇O₃
MW	505.96
InChIKey	FAESPAHHQORBAT-MHOQKGKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
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	1.37
logP	4.058
PSA	135.27
MR	141.616
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.80765
PM7_Total_Energy_ev	-5849.35211
PM7_Electronic_Energy_ev	-53398.67059
PM7_Dipole_Debye	1.62244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	484.24
PM7_COSMO_Volue_cubic_ang	577.94
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	3.040666846506609
OPENEYE_Name	2-[[5-chloro-2-[[3-(3-hydroxyazetidine-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)N5CC(C5)O)Cl
Canonical_SMILES	CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]c(c2C(=O)N1CC(C1)O)C
InChI	1/C25H24ClN7O3/c1-13-21(24(36)33-11-15(34)12-33)16-8-7-14(9-20(16)29-13)30-25-28-10-18(26)22(32-25)31-19-6-4-3-5-17(19)23(35)27-2/h3-10,15,29,34H,11-12H2,1-2H3,(H,27,35)(H2,28,30,31,32)/f/h27,30-31H
InChI_3D	1S/C25H24ClN7O3/c1-13-21(24(36)33-11-15(34)12-33)16-8-7-14(9-20(16)29-13)30-25-28-10-18(26)22(32-25)31-19-6-4-3-5-17(19)23(35)27-2/h3-10,15,29,34H,11-12H2,1-2H3,(H,27,35)(H2,28,30,31,32)
AuxInfo	1/1/N:24,25,1,2,4,5,6,3,7,8,21,22,16,13,23,9,10,15,14,12,11,17,20,19,18,36,32,26,28,31,30,27,29,35,34,33/E:(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s9;s7d9;s6d7;d5s10;d8;d11;s15;;s11;s10;;;s21s22;s16;;s8d18;d17s18;s12s16;s19s21s22;s14s17;s13s18;s20s25;d19;d20;s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s28;s30;s31;s32;s35;/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;4.7572,-3.0235,0;5.0513,-1.6403,0;5.5958,-2.4789,0;4.2858,.5024,0;4.33,6.2715,0;-1.7437,3.0006,0;0,3.0058,0;2.6938,1.3169,0;4.2126,-2.1848,0;.8631,4.5059,0;-.8675,1.5032,0;3.4625,6.7689,0;2.5653,-2.72,0;2.601,5.2663,0;6.4345,-1.9343,0;-.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;5.0295,-3.4428,0;4.3378,-3.2958,0;4.779,-1.2209,0;5.4706,-1.368,0;5.8681,-2.8983,0;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;6.88,-2.1613,0;
Duplicates	CHEMBL5198033
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198033.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198033.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198033.sdf