CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196799 (2539630)

Formula C₂₁H₂₁Cl₂N₅O₂

MW 446.34

InChIKey GEYZITDLWCRGOV-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.6144

PSA 83.14

MR 122.265

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.0773

PM7_Total_Energy_ev -4915.9381

PM7_Electronic_Energy_ev -41421.40463

PM7_Dipole_Debye 5.52014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.83

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 429.3

PM7_COSMO_Volue_cubic_ang 501.81

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 7.83

PM7_Energy_Gap_ev 6.764

PM7_Global_Hardness_ev 3.382

PM7_Global_Softness_ev 0.29568302779420463

PM7_Chemical_Potential_ev -4.448

PM7_Electronigativity_ev 4.448

PM7_Back_Donation_Energy_ev -0.8455

PM7_Electrophilicity_ev 2.9250005913660555

OPENEYE_Name 1-[(3~{R})-3-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

SMILES c1cc(cc2c1[nH]nc2NC3CCN(C3)C(=O)C=C)OC(c4c(cncc4Cl)Cl)C

Canonical_SMILES C=CC(=O)N1CC[C@H](C1)Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C

InChI 1/C21H21Cl2N5O2/c1-3-19(29)28-7-6-13(11-28)25-21-15-8-14(4-5-18(15)26-27-21)30-12(2)20-16(22)9-24-10-17(20)23/h3-5,8-10,12-13H,1,6-7,11H2,2H3,(H2,25,26,27)/f/h25-26H

InChI_3D 1S/C21H21Cl2N5O2/c1-3-19(29)28-7-6-13(11-28)25-21-15-8-14(4-5-18(15)26-27-21)30-12(2)20-16(22)9-24-10-17(20)23/h3-5,8-10,12-13H,1,6-7,11H2,2H3,(H2,25,26,27)/t12-,13-/m1/s1

AuxInfo 1/1/N:13,20,14,2,1,16,17,3,4,5,18,21,19,9,6,10,11,8,15,7,12,29,30,22,26,24,23,25,27,28/E:(9,10)(16,17)(22,23)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s1d6;s2d3;d4s7;s5d7;s6;;d13;s14;;s16;;s16s18;;s7s20;s4d5;d12;s8s23;s15s17s18;s12s19;d15;s9s21;s10;s11;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s24;s26;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;.0081,-4.7527,0;-1.7269,-4.7551,0;1.736,-.0013,0;-.8615,-3.2512,0;1.736,1.0058,0;;.0067,-3.7475,0;-1.7283,-3.7499,0;2.6938,-.3126,0;8.8762,-.6838,0;7.8814,-.5816,0;7.2955,-1.3919,0;4.8184,-.6315,0;5.7969,-.4254,0;5.6288,-2.0365,0;4.7145,-1.6276,0;-1.8639,-1.5026,0;-.8639,-1.5012,0;-.8587,-5.2616,0;3.2858,.5022,0;2.6938,1.3168,0;6.3007,-1.2897,0;3.0028,-1.2637,0;7.7043,-2.3046,0;-.8653,-.5012,0;.8713,-3.245,0;-2.5943,-3.2499,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;.4422,-5.0008,0;-2.1603,-5.0045,0;9.1692,-.2787,0;9.0806,-1.1402,0;7.677,-.1253,0;4.3184,-.6314,0;4.7667,-.1342,0;5.6423,.0501,0;6.2532,-.2211,0;6.0332,-2.3305,0;5.3784,-2.4693,0;4.5596,-2.103,0;-1.8632,-2.0026,0;-1.8646,-1.0026,0;-2.3639,-1.5033,0;-.3639,-1.5005,0;2.8483,1.7923,0;2.6682,-1.6352,0;

Duplicates CHEMBL5196799

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196799.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196799.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196799.sdf

Formula	C₂₁H₂₁Cl₂N₅O₂
MW	446.34
InChIKey	GEYZITDLWCRGOV-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.6144
PSA	83.14
MR	122.265
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.0773
PM7_Total_Energy_ev	-4915.9381
PM7_Electronic_Energy_ev	-41421.40463
PM7_Dipole_Debye	5.52014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.83
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	429.3
PM7_COSMO_Volue_cubic_ang	501.81
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	7.83
PM7_Energy_Gap_ev	6.764
PM7_Global_Hardness_ev	3.382
PM7_Global_Softness_ev	0.29568302779420463
PM7_Chemical_Potential_ev	-4.448
PM7_Electronigativity_ev	4.448
PM7_Back_Donation_Energy_ev	-0.8455
PM7_Electrophilicity_ev	2.9250005913660555
OPENEYE_Name	1-[(3~{R})-3-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILES	c1cc(cc2c1[nH]nc2NC3CCN(C3)C(=O)C=C)OC(c4c(cncc4Cl)Cl)C
Canonical_SMILES	C=CC(=O)N1CC[C@H](C1)Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C
InChI	1/C21H21Cl2N5O2/c1-3-19(29)28-7-6-13(11-28)25-21-15-8-14(4-5-18(15)26-27-21)30-12(2)20-16(22)9-24-10-17(20)23/h3-5,8-10,12-13H,1,6-7,11H2,2H3,(H2,25,26,27)/f/h25-26H
InChI_3D	1S/C21H21Cl2N5O2/c1-3-19(29)28-7-6-13(11-28)25-21-15-8-14(4-5-18(15)26-27-21)30-12(2)20-16(22)9-24-10-17(20)23/h3-5,8-10,12-13H,1,6-7,11H2,2H3,(H2,25,26,27)/t12-,13-/m1/s1
AuxInfo	1/1/N:13,20,14,2,1,16,17,3,4,5,18,21,19,9,6,10,11,8,15,7,12,29,30,22,26,24,23,25,27,28/E:(9,10)(16,17)(22,23)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s1d6;s2d3;d4s7;s5d7;s6;;d13;s14;;s16;;s16s18;;s7s20;s4d5;d12;s8s23;s15s17s18;s12s19;d15;s9s21;s10;s11;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s24;s26;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;.0081,-4.7527,0;-1.7269,-4.7551,0;1.736,-.0013,0;-.8615,-3.2512,0;1.736,1.0058,0;;.0067,-3.7475,0;-1.7283,-3.7499,0;2.6938,-.3126,0;8.8762,-.6838,0;7.8814,-.5816,0;7.2955,-1.3919,0;4.8184,-.6315,0;5.7969,-.4254,0;5.6288,-2.0365,0;4.7145,-1.6276,0;-1.8639,-1.5026,0;-.8639,-1.5012,0;-.8587,-5.2616,0;3.2858,.5022,0;2.6938,1.3168,0;6.3007,-1.2897,0;3.0028,-1.2637,0;7.7043,-2.3046,0;-.8653,-.5012,0;.8713,-3.245,0;-2.5943,-3.2499,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;.4422,-5.0008,0;-2.1603,-5.0045,0;9.1692,-.2787,0;9.0806,-1.1402,0;7.677,-.1253,0;4.3184,-.6314,0;4.7667,-.1342,0;5.6423,.0501,0;6.2532,-.2211,0;6.0332,-2.3305,0;5.3784,-2.4693,0;4.5596,-2.103,0;-1.8632,-2.0026,0;-1.8646,-1.0026,0;-2.3639,-1.5033,0;-.3639,-1.5005,0;2.8483,1.7923,0;2.6682,-1.6352,0;
Duplicates	CHEMBL5196799
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196799.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196799.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196799.sdf