CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197204 (2540064)

Formula C₁₈H₁₄ClN₅O

MW 351.79

InChIKey LZMPTDYFGCJTDB-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 3.76088

PSA 93.6

MR 101.532

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.72671

PM7_Total_Energy_ev -3892.41405

PM7_Electronic_Energy_ev -29019.86214

PM7_Dipole_Debye 2.07917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -1.488

PM7_COSMO_Area_square_ang 347.39

PM7_COSMO_Volue_cubic_ang 388.52

PM7_Electron_Affinity_ev 1.488

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 3.5878584741030295

OPENEYE_Name 2-chloro-4-[(5-oxo-2,3,4,6-tetrahydro-1~{H}-benzo[h][1,6]naphthyridin-9-yl)amino]pyridine-3-carbonitrile

SMILES C(#N)c1c(ccnc1Cl)Nc2ccc3c(c2)c4c(c(=O)[nH]3)CCCN4

Canonical_SMILES N#Cc1c(ccnc1Cl)Nc1ccc2c(c1)c1NCCCc1c(=O)[nH]2

InChI 1/C18H14ClN5O/c19-17-13(9-20)15(5-7-22-17)23-10-3-4-14-12(8-10)16-11(18(25)24-14)2-1-6-21-16/h3-5,7-8,21H,1-2,6H2,(H,22,23)(H,24,25)/f/h23-24H

InChI_3D 1S/C18H14ClN5O/c19-17-13(9-20)15(5-7-22-17)23-10-3-4-14-12(8-10)16-11(18(25)24-14)2-1-6-21-16/h3-5,7-8,21H,1-2,6H2,(H,22,23)(H,24,25)

AuxInfo 1/1/N:17,16,3,2,4,18,6,5,1,10,14,8,7,9,11,13,12,15,25,19,22,20,23,21,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHH/rB:;d2;;;d4;s1;s5;s2d8;s3d5;s4d7;s7;s8;d13;s14;s14;s16;s17;t1;s6d12;s9s15;s13s18;s10s11;d15;s12;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s21;s22;s23;/rC:-1.4006,-4.1061,0;.5098,.866,0;;1.1075,-3.2564,0;1.5058,-.8814,0;1.6044,-4.1302,0;-.4007,-4.1141,0;2.0078,-.0133,0;1.5098,.8605,0;.4981,-.8737,0;.1075,-3.2528,0;.0962,-4.9879,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;-2.4006,-4.0981,0;1.1013,-5.0004,0;2.0203,1.7335,0;3.5212,-.8973,0;-.3868,-2.3835,0;3.5324,2.5965,0;-.412,-5.8491,0;.2628,1.3007,0;-.5,.0035,0;1.3597,-2.8247,0;1.754,-1.3155,0;2.1044,-4.132,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;5.002,-1.0756,0;4.4437,-1.3949,0;1.7717,2.1673,0;3.2694,-1.3293,0;-.8868,-2.3802,0;

Duplicates CHEMBL5197204

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197204.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197204.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197204.sdf

Formula	C₁₈H₁₄ClN₅O
MW	351.79
InChIKey	LZMPTDYFGCJTDB-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	3.76088
PSA	93.6
MR	101.532
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.72671
PM7_Total_Energy_ev	-3892.41405
PM7_Electronic_Energy_ev	-29019.86214
PM7_Dipole_Debye	2.07917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-1.488
PM7_COSMO_Area_square_ang	347.39
PM7_COSMO_Volue_cubic_ang	388.52
PM7_Electron_Affinity_ev	1.488
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	3.5878584741030295
OPENEYE_Name	2-chloro-4-[(5-oxo-2,3,4,6-tetrahydro-1~{H}-benzo[h][1,6]naphthyridin-9-yl)amino]pyridine-3-carbonitrile
SMILES	C(#N)c1c(ccnc1Cl)Nc2ccc3c(c2)c4c(c(=O)[nH]3)CCCN4
Canonical_SMILES	N#Cc1c(ccnc1Cl)Nc1ccc2c(c1)c1NCCCc1c(=O)[nH]2
InChI	1/C18H14ClN5O/c19-17-13(9-20)15(5-7-22-17)23-10-3-4-14-12(8-10)16-11(18(25)24-14)2-1-6-21-16/h3-5,7-8,21H,1-2,6H2,(H,22,23)(H,24,25)/f/h23-24H
InChI_3D	1S/C18H14ClN5O/c19-17-13(9-20)15(5-7-22-17)23-10-3-4-14-12(8-10)16-11(18(25)24-14)2-1-6-21-16/h3-5,7-8,21H,1-2,6H2,(H,22,23)(H,24,25)
AuxInfo	1/1/N:17,16,3,2,4,18,6,5,1,10,14,8,7,9,11,13,12,15,25,19,22,20,23,21,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHH/rB:;d2;;;d4;s1;s5;s2d8;s3d5;s4d7;s7;s8;d13;s14;s14;s16;s17;t1;s6d12;s9s15;s13s18;s10s11;d15;s12;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s21;s22;s23;/rC:-1.4006,-4.1061,0;.5098,.866,0;;1.1075,-3.2564,0;1.5058,-.8814,0;1.6044,-4.1302,0;-.4007,-4.1141,0;2.0078,-.0133,0;1.5098,.8605,0;.4981,-.8737,0;.1075,-3.2528,0;.0962,-4.9879,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;-2.4006,-4.0981,0;1.1013,-5.0004,0;2.0203,1.7335,0;3.5212,-.8973,0;-.3868,-2.3835,0;3.5324,2.5965,0;-.412,-5.8491,0;.2628,1.3007,0;-.5,.0035,0;1.3597,-2.8247,0;1.754,-1.3155,0;2.1044,-4.132,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;5.002,-1.0756,0;4.4437,-1.3949,0;1.7717,2.1673,0;3.2694,-1.3293,0;-.8868,-2.3802,0;
Duplicates	CHEMBL5197204
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197204.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197204.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197204.sdf