CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109631 (10355)

Formula C₂₁H₁₄Cl₂N₄O₃

MW 441.27

InChIKey RBURTLAMOSHNGX-HIVOMVAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 4.8171

PSA 97.11

MR 117.019

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.77773

PM7_Total_Energy_ev -4932.49471

PM7_Electronic_Energy_ev -39014.55842

PM7_Dipole_Debye 4.29281

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.36

PM7_COSMO_Area_square_ang 400.31

PM7_COSMO_Volue_cubic_ang 473.68

PM7_Electron_Affinity_ev 1.36

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -5.2085

PM7_Electronigativity_ev 5.2085

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 3.524551416136157

OPENEYE_Name 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid

SMILES c1cc(cc(c1)Nc2ncc3c(n2)n(c(=O)c(c3)c4c(cccc4Cl)Cl)C)C(=O)O

Canonical_SMILES Clc1cccc(c1c1cc2cnc(nc2n(c1=O)C)Nc1cccc(c1)C(=O)O)Cl

InChI 1/C21H14Cl2N4O3/c1-27-18-12(9-14(19(27)28)17-15(22)6-3-7-16(17)23)10-24-21(26-18)25-13-5-2-4-11(8-13)20(29)30/h2-10H,1H3,(H,29,30)(H,24,25,26)/f/h25,29H

InChI_3D 1S/C21H14Cl2N4O3/c1-27-18-12(9-14(19(27)28)17-15(22)6-3-7-16(17)23)10-24-21(26-18)25-13-5-2-4-11(8-13)20(29)30/h2-10H,1H3,(H,29,30)(H,24,25,26)

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,17,8,11,9,12,18,13,14,10,15,19,20,16,29,30,22,25,23,24,26,27,28/E:(6,7)(15,16)(22,23)(29,30)/F:21,1,2,3,4,5,6,7,17,8,11,9,12,18,13,14,10,15,19,20,16,29,30,22,25,23,24,26,28,27/E:(6,7)(15,16)(22,23)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d8;;s3d7;d4s7;s5d10;d6s10;s9;;s9;s10d17;s18;s11;;s8d16;d15s16;s15s19s21;s12s16;d19;d20;s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s21;s21;s21;s25;s28;/rC:-6.0855,1.5018,0;2.5963,2.5167,0;-6.9493,.9981,0;-5.2142,1.0005,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.0796,-.5033,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-6.9508,-.002,0;-5.2068,-.0047,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-7.8169,-.5019,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-8.6829,-.0019,0;-7.8169,-1.5019,0;-.0056,3.0096,0;1.7369,.001,0;-6.0869,2.0018,0;3.0282,2.7687,0;-7.3827,1.2475,0;-4.7823,1.2523,0;1.7256,3.5114,0;3.0341,1.2642,0;-6.0803,-1.0033,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;-8.2499,-1.7519,0;

Duplicates CHEMBL109631

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109631.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109631.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109631.sdf

Formula	C₂₁H₁₄Cl₂N₄O₃
MW	441.27
InChIKey	RBURTLAMOSHNGX-HIVOMVAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	4.8171
PSA	97.11
MR	117.019
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.77773
PM7_Total_Energy_ev	-4932.49471
PM7_Electronic_Energy_ev	-39014.55842
PM7_Dipole_Debye	4.29281
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.36
PM7_COSMO_Area_square_ang	400.31
PM7_COSMO_Volue_cubic_ang	473.68
PM7_Electron_Affinity_ev	1.36
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-5.2085
PM7_Electronigativity_ev	5.2085
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	3.524551416136157
OPENEYE_Name	3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid
SMILES	c1cc(cc(c1)Nc2ncc3c(n2)n(c(=O)c(c3)c4c(cccc4Cl)Cl)C)C(=O)O
Canonical_SMILES	Clc1cccc(c1c1cc2cnc(nc2n(c1=O)C)Nc1cccc(c1)C(=O)O)Cl
InChI	1/C21H14Cl2N4O3/c1-27-18-12(9-14(19(27)28)17-15(22)6-3-7-16(17)23)10-24-21(26-18)25-13-5-2-4-11(8-13)20(29)30/h2-10H,1H3,(H,29,30)(H,24,25,26)/f/h25,29H
InChI_3D	1S/C21H14Cl2N4O3/c1-27-18-12(9-14(19(27)28)17-15(22)6-3-7-16(17)23)10-24-21(26-18)25-13-5-2-4-11(8-13)20(29)30/h2-10H,1H3,(H,29,30)(H,24,25,26)
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,17,8,11,9,12,18,13,14,10,15,19,20,16,29,30,22,25,23,24,26,27,28/E:(6,7)(15,16)(22,23)(29,30)/F:21,1,2,3,4,5,6,7,17,8,11,9,12,18,13,14,10,15,19,20,16,29,30,22,25,23,24,26,28,27/E:(6,7)(15,16)(22,23)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d8;;s3d7;d4s7;s5d10;d6s10;s9;;s9;s10d17;s18;s11;;s8d16;d15s16;s15s19s21;s12s16;d19;d20;s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s21;s21;s21;s25;s28;/rC:-6.0855,1.5018,0;2.5963,2.5167,0;-6.9493,.9981,0;-5.2142,1.0005,0;1.7272,3.0114,0;2.5996,1.5115,0;-6.0796,-.5033,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-6.9508,-.002,0;-5.2068,-.0047,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-7.8169,-.5019,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-8.6829,-.0019,0;-7.8169,-1.5019,0;-.0056,3.0096,0;1.7369,.001,0;-6.0869,2.0018,0;3.0282,2.7687,0;-7.3827,1.2475,0;-4.7823,1.2523,0;1.7256,3.5114,0;3.0341,1.2642,0;-6.0803,-1.0033,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;-8.2499,-1.7519,0;
Duplicates	CHEMBL109631
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109631.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109631.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109631.sdf