CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193204 (2535681)

Formula C₂₁H₁₄ClN₅O₂

MW 403.83

InChIKey RNHDYZYATCEWMB-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.62328

PSA 103.57

MR 110.042

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.24704

PM7_Total_Energy_ev -4555.32933

PM7_Electronic_Energy_ev -34571.81317

PM7_Dipole_Debye 12.78037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 402.95

PM7_COSMO_Volue_cubic_ang 451.5

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -4.9895

PM7_Electronigativity_ev 4.9895

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 3.4220082817869417

OPENEYE_Name ~{N}-[1-[(3-chlorophenyl)methyl]-3-cyano-indol-5-yl]-6-oxo-1~{H}-pyrimidine-4-carboxamide

SMILES C(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)Cc4cccc(c4)Cl

Canonical_SMILES N#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)Cc1cccc(c1)Cl

InChI 1/C21H14ClN5O2/c22-15-3-1-2-13(6-15)10-27-11-14(9-23)17-7-16(4-5-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)/f/h25-26H

InChI_3D 1S/C21H14ClN5O2/c22-15-3-1-2-13(6-15)10-27-11-14(9-23)17-7-16(4-5-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)

AuxInfo 1/1/N:2,3,6,5,4,8,7,16,1,21,9,17,12,10,15,14,11,18,13,19,20,29,22,23,25,26,24,27,28/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHH/rB:;d2;;d4;s2;;;;s1d9;s7s10;s3d8;s4d11;s5d7;d6s8;;;d16;s16;s18;s12;t1;d17s18;s9s13s21;s17s19;s14s20;d19;d20;s15;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s21;s21;s25;s26;/rC:3.0028,-1.2636,0;2.9486,4.9156,0;2.6437,3.9632,0;.868,1.5138,0;0,1.0058,0;3.9315,5.126,0;.868,-.4978,0;4.2947,3.4295,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;;4.6096,4.384,0;-1.7249,-3.0025,0;-3.4642,-2.0052,0;-1.7292,-2.0025,0;-2.5947,-3.5063,0;-.8639,-1.5013,0;3.0028,2.268,0;3.3117,-2.2146,0;-2.5945,-1.5014,0;2.6938,1.3169,0;-3.4686,-3.0101,0;-.8653,-.5013,0;-2.5903,-4.5063,0;.0029,-2,0;5.5874,4.5934,0;2.613,5.2862,0;2.1548,3.8585,0;.868,2.0138,0;-.4337,1.2545,0;4.0839,5.6022,0;.8677,-.9978,0;4.6288,3.0574,0;3.7858,.5023,0;-1.2912,-3.2513,0;-3.8969,-1.7545,0;3.4783,2.1135,0;2.5273,2.4225,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;

Duplicates CHEMBL5193204

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193204.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193204.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193204.sdf

Formula	C₂₁H₁₄ClN₅O₂
MW	403.83
InChIKey	RNHDYZYATCEWMB-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.62328
PSA	103.57
MR	110.042
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.24704
PM7_Total_Energy_ev	-4555.32933
PM7_Electronic_Energy_ev	-34571.81317
PM7_Dipole_Debye	12.78037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	402.95
PM7_COSMO_Volue_cubic_ang	451.5
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-4.9895
PM7_Electronigativity_ev	4.9895
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	3.4220082817869417
OPENEYE_Name	~{N}-[1-[(3-chlorophenyl)methyl]-3-cyano-indol-5-yl]-6-oxo-1~{H}-pyrimidine-4-carboxamide
SMILES	C(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)Cc4cccc(c4)Cl
Canonical_SMILES	N#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)Cc1cccc(c1)Cl
InChI	1/C21H14ClN5O2/c22-15-3-1-2-13(6-15)10-27-11-14(9-23)17-7-16(4-5-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)/f/h25-26H
InChI_3D	1S/C21H14ClN5O2/c22-15-3-1-2-13(6-15)10-27-11-14(9-23)17-7-16(4-5-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)
AuxInfo	1/1/N:2,3,6,5,4,8,7,16,1,21,9,17,12,10,15,14,11,18,13,19,20,29,22,23,25,26,24,27,28/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHH/rB:;d2;;d4;s2;;;;s1d9;s7s10;s3d8;s4d11;s5d7;d6s8;;;d16;s16;s18;s12;t1;d17s18;s9s13s21;s17s19;s14s20;d19;d20;s15;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s21;s21;s25;s26;/rC:3.0028,-1.2636,0;2.9486,4.9156,0;2.6437,3.9632,0;.868,1.5138,0;0,1.0058,0;3.9315,5.126,0;.868,-.4978,0;4.2947,3.4295,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;;4.6096,4.384,0;-1.7249,-3.0025,0;-3.4642,-2.0052,0;-1.7292,-2.0025,0;-2.5947,-3.5063,0;-.8639,-1.5013,0;3.0028,2.268,0;3.3117,-2.2146,0;-2.5945,-1.5014,0;2.6938,1.3169,0;-3.4686,-3.0101,0;-.8653,-.5013,0;-2.5903,-4.5063,0;.0029,-2,0;5.5874,4.5934,0;2.613,5.2862,0;2.1548,3.8585,0;.868,2.0138,0;-.4337,1.2545,0;4.0839,5.6022,0;.8677,-.9978,0;4.6288,3.0574,0;3.7858,.5023,0;-1.2912,-3.2513,0;-3.8969,-1.7545,0;3.4783,2.1135,0;2.5273,2.4225,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5193204
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193204.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193204.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193204.sdf