CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188379_p0 (2530355)

Formula C₁₉H₁₇ClN₄O₃

MW 384.82

InChIKey BKWXXSCGFKKITJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

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 2.09

logP 2.5629

PSA 84.42

MR 106.31

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.98672

PM7_Total_Energy_ev -4459.45081

PM7_Electronic_Energy_ev -34801.94045

PM7_Dipole_Debye 3.74724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -1.518

PM7_COSMO_Area_square_ang 371.12

PM7_COSMO_Volue_cubic_ang 428.98

PM7_Electron_Affinity_ev 1.518

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -5.3

PM7_Electronigativity_ev 5.3

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 3.7136435748281333

OPENEYE_Name 3-chloro-4-[4-(2-ethylphenoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione

SMILES c1ccc(c(c1)CC)Oc2c3c(ncn2)CN(CC3)C4=C(C(=O)NC4=O)Cl

Canonical_SMILES CCc1ccccc1Oc1ncnc2c1CCN(C2)C1=C(Cl)C(=O)NC1=O

InChI 1/C19H17ClN4O3/c1-2-11-5-3-4-6-14(11)27-19-12-7-8-24(9-13(12)21-10-22-19)16-15(20)17(25)23-18(16)26/h3-6,10H,2,7-9H2,1H3,(H,23,25,26)/f/h23H

InChI_3D 1S/C19H17ClN4O3/c1-2-11-5-3-4-6-14(11)27-19-12-7-8-24(9-13(12)21-10-22-19)16-15(20)17(25)23-18(16)26/h3-6,10H,2,7-9H2,1H3,(H,23,25,26)

AuxInfo 1/1/N:18,19,1,2,3,4,15,17,16,5,7,6,9,8,12,11,14,13,10,27,20,21,22,23,25,24,26/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d6;s6;;d11;s11;s12;s6;s9;s15;;s7s18;d5s9;s5d10;s13s14;s11s16s17;d13;d14;s8s10;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;/rC:-1.7392,3.013,0;-1.7421,2.013,0;-.8746,3.5155,0;-.8716,1.5104,0;0,-1.0057,0;1.7358,0,0;-.0041,3.0129,0;.0019,2.0078,0;1.7371,-1.0057,0;.8679,.5078,0;4.3408,-1.5036,0;4.4466,-2.4995,0;5.2548,-1.0982,0;5.4261,-2.7089,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4735,.0022,0;1.725,4.018,0;.8605,3.5155,0;.8679,-1.5035,0;;5.9277,-1.8385,0;3.4748,-1.0035,0;5.4612,-.1197,0;5.8326,-3.6225,0;.8679,1.5078,0;3.7035,-3.1686,0;-2.1722,3.263,0;-2.1755,1.7636,0;-.8753,4.0155,0;-.873,1.0104,0;-.4327,-1.2563,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;1.9763,3.5858,0;1.4738,4.4503,0;2.1573,4.2693,0;.6092,3.9478,0;1.1118,3.0832,0;6.4248,-1.7849,0;

Duplicates CHEMBL5188379_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188379_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188379_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188379_p0.sdf

Formula	C₁₉H₁₇ClN₄O₃
MW	384.82
InChIKey	BKWXXSCGFKKITJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
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	2.09
logP	2.5629
PSA	84.42
MR	106.31
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.98672
PM7_Total_Energy_ev	-4459.45081
PM7_Electronic_Energy_ev	-34801.94045
PM7_Dipole_Debye	3.74724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-1.518
PM7_COSMO_Area_square_ang	371.12
PM7_COSMO_Volue_cubic_ang	428.98
PM7_Electron_Affinity_ev	1.518
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-5.3
PM7_Electronigativity_ev	5.3
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	3.7136435748281333
OPENEYE_Name	3-chloro-4-[4-(2-ethylphenoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione
SMILES	c1ccc(c(c1)CC)Oc2c3c(ncn2)CN(CC3)C4=C(C(=O)NC4=O)Cl
Canonical_SMILES	CCc1ccccc1Oc1ncnc2c1CCN(C2)C1=C(Cl)C(=O)NC1=O
InChI	1/C19H17ClN4O3/c1-2-11-5-3-4-6-14(11)27-19-12-7-8-24(9-13(12)21-10-22-19)16-15(20)17(25)23-18(16)26/h3-6,10H,2,7-9H2,1H3,(H,23,25,26)/f/h23H
InChI_3D	1S/C19H17ClN4O3/c1-2-11-5-3-4-6-14(11)27-19-12-7-8-24(9-13(12)21-10-22-19)16-15(20)17(25)23-18(16)26/h3-6,10H,2,7-9H2,1H3,(H,23,25,26)
AuxInfo	1/1/N:18,19,1,2,3,4,15,17,16,5,7,6,9,8,12,11,14,13,10,27,20,21,22,23,25,24,26/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d6;s6;;d11;s11;s12;s6;s9;s15;;s7s18;d5s9;s5d10;s13s14;s11s16s17;d13;d14;s8s10;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;/rC:-1.7392,3.013,0;-1.7421,2.013,0;-.8746,3.5155,0;-.8716,1.5104,0;0,-1.0057,0;1.7358,0,0;-.0041,3.0129,0;.0019,2.0078,0;1.7371,-1.0057,0;.8679,.5078,0;4.3408,-1.5036,0;4.4466,-2.4995,0;5.2548,-1.0982,0;5.4261,-2.7089,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4735,.0022,0;1.725,4.018,0;.8605,3.5155,0;.8679,-1.5035,0;;5.9277,-1.8385,0;3.4748,-1.0035,0;5.4612,-.1197,0;5.8326,-3.6225,0;.8679,1.5078,0;3.7035,-3.1686,0;-2.1722,3.263,0;-2.1755,1.7636,0;-.8753,4.0155,0;-.873,1.0104,0;-.4327,-1.2563,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;1.9763,3.5858,0;1.4738,4.4503,0;2.1573,4.2693,0;.6092,3.9478,0;1.1118,3.0832,0;6.4248,-1.7849,0;
Duplicates	CHEMBL5188379_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188379_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188379_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188379_p0.sdf