CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102400 (2549)

Formula C₂₀H₁₇ClF₂N₁₀O₂

MW 502.87

InChIKey UNSWJELYNVXEDB-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.04

logP 1.6466

PSA 145.4

MR 118.758

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.34943

PM7_Total_Energy_ev -6333.55496

PM7_Electronic_Energy_ev -49750.9946

PM7_Dipole_Debye 7.44299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.283

PM7_LUMO_Energy_ev -1.748

PM7_COSMO_Area_square_ang 473.02

PM7_COSMO_Volue_cubic_ang 532.1

PM7_Electron_Affinity_ev 1.748

PM7_Ionization_Energy_ev 8.283

PM7_Energy_Gap_ev 6.535

PM7_Global_Hardness_ev 3.2675

PM7_Global_Softness_ev 0.306044376434583

PM7_Chemical_Potential_ev -5.0155

PM7_Electronigativity_ev 5.0155

PM7_Back_Donation_Energy_ev -0.816875

PM7_Electrophilicity_ev 3.849309908186687

OPENEYE_Name 2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[3-(tetrazol-1-yl)-2-pyridyl]methyl]acetamide

SMILES c1ccnc(c1)C(CNc2c(=O)n(c(cn2)Cl)CC(=O)NCc3c(cccn3)n4cnnn4)(F)F

Canonical_SMILES O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ncccc1n1cnnn1

InChI 1/C20H17ClF2N10O2/c21-16-9-27-18(28-11-20(22,23)15-5-1-2-6-25-15)19(35)32(16)10-17(34)26-8-13-14(4-3-7-24-13)33-12-29-30-31-33/h1-7,9,12H,8,10-11H2,(H,26,34)(H,27,28)/f/h26,28H

InChI_3D 1S/C20H17ClF2N10O2/c21-16-9-27-18(28-11-20(22,23)15-5-1-2-6-25-15)19(35)32(16)10-17(34)26-8-13-14(4-3-7-24-13)33-12-29-30-31-33/h1-7,9,12H,8,10-11H2,(H,26,34)(H,27,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,17,12,18,19,8,11,9,10,13,16,14,15,20,35,33,34,22,21,30,26,29,23,24,25,28,27,32,31/E:(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOFFClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d5;d9;;d12;;s14;;s11;s16;;s10s19;d6s10;d7s11;d8;s23;d24;s12d14;s8s9s25;s13s15s18;s14s19;s16s17;d15;d16;s20;s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s12;s17;s17;s18;s18;s19;s19;s29;s30;/rC:;-.8675,.4975,0;6.0643,-5.528,0;6.9282,-5.0243,0;.8675,.4975,0;-.8675,1.5027,0;5.1931,-5.0266,0;8.7106,-3.9294,0;6.9298,-4.0242,0;.8675,1.5027,0;6.0585,-3.5228,0;6.0693,2.4898,0;6.0678,1.4847,0;4.3345,2.4925,0;4.333,1.4874,0;5.1964,-1.0215,0;6.0601,-2.5228,0;5.198,-.0215,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;5.1858,-4.0215,0;9.3829,-3.1891,0;8.8835,-2.321,0;7.9029,-2.5254,0;5.2027,2.9887,0;7.7958,-3.5243,0;5.1996,.9785,0;3.47,2.995,0;6.0617,-1.5228,0;3.4647,.9912,0;4.3296,-1.5201,0;1.2376,2.8676,0;2.2324,1.1326,0;6.9344,.9858,0;0,-.5,0;-1.3001,.2469,0;6.0658,-6.028,0;7.3616,-5.2737,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7612,-5.2785,0;8.8139,-4.4186,0;6.5024,2.7397,0;5.5601,-2.5221,0;6.5601,-2.5236,0;4.698,-.0207,0;5.698,-.0223,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;6.4951,-1.2735,0;

Duplicates CHEMBL102400

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102400.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102400.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102400.sdf

Formula	C₂₀H₁₇ClF₂N₁₀O₂
MW	502.87
InChIKey	UNSWJELYNVXEDB-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.04
logP	1.6466
PSA	145.4
MR	118.758
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.34943
PM7_Total_Energy_ev	-6333.55496
PM7_Electronic_Energy_ev	-49750.9946
PM7_Dipole_Debye	7.44299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.283
PM7_LUMO_Energy_ev	-1.748
PM7_COSMO_Area_square_ang	473.02
PM7_COSMO_Volue_cubic_ang	532.1
PM7_Electron_Affinity_ev	1.748
PM7_Ionization_Energy_ev	8.283
PM7_Energy_Gap_ev	6.535
PM7_Global_Hardness_ev	3.2675
PM7_Global_Softness_ev	0.306044376434583
PM7_Chemical_Potential_ev	-5.0155
PM7_Electronigativity_ev	5.0155
PM7_Back_Donation_Energy_ev	-0.816875
PM7_Electrophilicity_ev	3.849309908186687
OPENEYE_Name	2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[3-(tetrazol-1-yl)-2-pyridyl]methyl]acetamide
SMILES	c1ccnc(c1)C(CNc2c(=O)n(c(cn2)Cl)CC(=O)NCc3c(cccn3)n4cnnn4)(F)F
Canonical_SMILES	O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ncccc1n1cnnn1
InChI	1/C20H17ClF2N10O2/c21-16-9-27-18(28-11-20(22,23)15-5-1-2-6-25-15)19(35)32(16)10-17(34)26-8-13-14(4-3-7-24-13)33-12-29-30-31-33/h1-7,9,12H,8,10-11H2,(H,26,34)(H,27,28)/f/h26,28H
InChI_3D	1S/C20H17ClF2N10O2/c21-16-9-27-18(28-11-20(22,23)15-5-1-2-6-25-15)19(35)32(16)10-17(34)26-8-13-14(4-3-7-24-13)33-12-29-30-31-33/h1-7,9,12H,8,10-11H2,(H,26,34)(H,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,17,12,18,19,8,11,9,10,13,16,14,15,20,35,33,34,22,21,30,26,29,23,24,25,28,27,32,31/E:(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOFFClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d5;d9;;d12;;s14;;s11;s16;;s10s19;d6s10;d7s11;d8;s23;d24;s12d14;s8s9s25;s13s15s18;s14s19;s16s17;d15;d16;s20;s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s12;s17;s17;s18;s18;s19;s19;s29;s30;/rC:;-.8675,.4975,0;6.0643,-5.528,0;6.9282,-5.0243,0;.8675,.4975,0;-.8675,1.5027,0;5.1931,-5.0266,0;8.7106,-3.9294,0;6.9298,-4.0242,0;.8675,1.5027,0;6.0585,-3.5228,0;6.0693,2.4898,0;6.0678,1.4847,0;4.3345,2.4925,0;4.333,1.4874,0;5.1964,-1.0215,0;6.0601,-2.5228,0;5.198,-.0215,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;5.1858,-4.0215,0;9.3829,-3.1891,0;8.8835,-2.321,0;7.9029,-2.5254,0;5.2027,2.9887,0;7.7958,-3.5243,0;5.1996,.9785,0;3.47,2.995,0;6.0617,-1.5228,0;3.4647,.9912,0;4.3296,-1.5201,0;1.2376,2.8676,0;2.2324,1.1326,0;6.9344,.9858,0;0,-.5,0;-1.3001,.2469,0;6.0658,-6.028,0;7.3616,-5.2737,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7612,-5.2785,0;8.8139,-4.4186,0;6.5024,2.7397,0;5.5601,-2.5221,0;6.5601,-2.5236,0;4.698,-.0207,0;5.698,-.0223,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;6.4951,-1.2735,0;
Duplicates	CHEMBL102400
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102400.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102400.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102400.sdf