CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111365 (12373)

Formula C₂₀H₁₅Cl₂N₅O₂

MW 428.28

InChIKey NBPINIBREWXSRV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.5225

PSA 81.93

MR 114.347

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.2245

PM7_Total_Energy_ev -4713.35183

PM7_Electronic_Energy_ev -36964.39889

PM7_Dipole_Debye 3.06167

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -1.277

PM7_COSMO_Area_square_ang 399.74

PM7_COSMO_Volue_cubic_ang 461.66

PM7_Electron_Affinity_ev 1.277

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 3.3665580673166824

OPENEYE_Name 6-(2,6-dichlorophenyl)-2-[(6-methoxy-3-pyridyl)amino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(nc4)OC)Cl

Canonical_SMILES COc1ccc(cn1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C20H15Cl2N5O2/c1-27-18-11(8-13(19(27)28)17-14(21)4-3-5-15(17)22)9-24-20(26-18)25-12-6-7-16(29-2)23-10-12/h3-10H,1-2H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C20H15Cl2N5O2/c1-27-18-11(8-13(19(27)28)17-14(21)4-3-5-15(17)22)9-24-20(26-18)25-12-6-7-16(29-2)23-10-12/h3-10H,1-2H3,(H,24,25,26)

AuxInfo 1/1/N:19,20,1,3,4,2,5,16,6,7,8,10,17,11,12,14,9,13,18,15,28,29,21,22,25,23,24,26,27/E:(4,5)(14,15)(21,22)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;;s2d7;s3d9;d4s9;s8;s5;;s8;s9d16;s17;;;s7d14;s6d15;d13s15;s13s18s19;s10s15;d18;s14s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s19;s19;s19;s20;s20;s20;s25;/rC:2.5963,2.5167,0;-5.2097,.9954,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.0743,1.4979,0;-2.6069,1.5113,0;-6.0774,-.5072,0;-1.739,1.0035,0;.8646,1.5059,0;-5.2068,-.0047,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-6.9448,.9953,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-.8711,-1.5011,0;-7.8064,2.4979,0;-6.9508,-.0098,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-7.8094,1.4979,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-4.7767,1.2454,0;1.7256,3.5114,0;3.0341,1.2642,0;-6.0736,1.9979,0;-2.6069,2.0113,0;-6.0759,-1.0072,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-7.3064,2.4964,0;-8.3064,2.4994,0;-7.8049,2.9979,0;-4.3394,-1.0034,0;

Duplicates CHEMBL111365

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111365.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111365.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111365.sdf

Formula	C₂₀H₁₅Cl₂N₅O₂
MW	428.28
InChIKey	NBPINIBREWXSRV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.5225
PSA	81.93
MR	114.347
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.2245
PM7_Total_Energy_ev	-4713.35183
PM7_Electronic_Energy_ev	-36964.39889
PM7_Dipole_Debye	3.06167
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-1.277
PM7_COSMO_Area_square_ang	399.74
PM7_COSMO_Volue_cubic_ang	461.66
PM7_Electron_Affinity_ev	1.277
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	3.3665580673166824
OPENEYE_Name	6-(2,6-dichlorophenyl)-2-[(6-methoxy-3-pyridyl)amino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(nc4)OC)Cl
Canonical_SMILES	COc1ccc(cn1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C20H15Cl2N5O2/c1-27-18-11(8-13(19(27)28)17-14(21)4-3-5-15(17)22)9-24-20(26-18)25-12-6-7-16(29-2)23-10-12/h3-10H,1-2H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C20H15Cl2N5O2/c1-27-18-11(8-13(19(27)28)17-14(21)4-3-5-15(17)22)9-24-20(26-18)25-12-6-7-16(29-2)23-10-12/h3-10H,1-2H3,(H,24,25,26)
AuxInfo	1/1/N:19,20,1,3,4,2,5,16,6,7,8,10,17,11,12,14,9,13,18,15,28,29,21,22,25,23,24,26,27/E:(4,5)(14,15)(21,22)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;;s2d7;s3d9;d4s9;s8;s5;;s8;s9d16;s17;;;s7d14;s6d15;d13s15;s13s18s19;s10s15;d18;s14s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s19;s19;s19;s20;s20;s20;s25;/rC:2.5963,2.5167,0;-5.2097,.9954,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.0743,1.4979,0;-2.6069,1.5113,0;-6.0774,-.5072,0;-1.739,1.0035,0;.8646,1.5059,0;-5.2068,-.0047,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-6.9448,.9953,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-.8711,-1.5011,0;-7.8064,2.4979,0;-6.9508,-.0098,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-7.8094,1.4979,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-4.7767,1.2454,0;1.7256,3.5114,0;3.0341,1.2642,0;-6.0736,1.9979,0;-2.6069,2.0113,0;-6.0759,-1.0072,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-7.3064,2.4964,0;-8.3064,2.4994,0;-7.8049,2.9979,0;-4.3394,-1.0034,0;
Duplicates	CHEMBL111365
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111365.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111365.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111365.sdf