CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111033 (11962)

Formula C₁₉H₁₄N₄O₂

MW 330.35

InChIKey CCECSDRSBLPTHW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.81196

PSA 90.96

MR 93.7007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.76431

PM7_Total_Energy_ev -3855.00292

PM7_Electronic_Energy_ev -28609.35106

PM7_Dipole_Debye 8.5263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -1.774

PM7_COSMO_Area_square_ang 346.43

PM7_COSMO_Volue_cubic_ang 391.28

PM7_Electron_Affinity_ev 1.774

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 7.207

PM7_Global_Hardness_ev 3.6035

PM7_Global_Softness_ev 0.2775079783543777

PM7_Chemical_Potential_ev -5.3775

PM7_Electronigativity_ev 5.3775

PM7_Back_Donation_Energy_ev -0.900875

PM7_Electrophilicity_ev 4.012419349243791

OPENEYE_Name 4-(3-cyanoanilino)-6,7-dimethoxy-quinoline-3-carbonitrile

SMILES C(#N)c1cccc(c1)Nc2c(cnc3c2cc(c(c3)OC)OC)C#N

Canonical_SMILES N#Cc1cnc2c(c1Nc1cccc(c1)C#N)cc(c(c2)OC)OC

InChI 1/C19H14N4O2/c1-24-17-7-15-16(8-18(17)25-2)22-11-13(10-21)19(15)23-14-5-3-4-12(6-14)9-20/h3-8,11H,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C19H14N4O2/c1-24-17-7-15-16(8-18(17)25-2)22-11-13(10-21)19(15)23-14-5-3-4-12(6-14)9-20/h3-8,11H,1-2H3,(H,22,23)

AuxInfo 1/1/N:18,19,3,4,5,6,7,8,1,2,9,10,11,14,12,13,16,17,15,20,21,22,23,24,25/F:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;s1s4d6;s2s9;d7;d8s12;d5s6;d11s12;s7;s8d16;;;t1;t2;d9s13;s14s15;s16s18;s17s19;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s23;/rC:6.0708,-2.2811,0;4.3437,-.5122,0;4.3254,-4.2727,0;5.1928,-3.775,0;3.4577,-3.7652,0;4.3336,-2.2675,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;5.2013,-2.775,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;-.8638,-1.5013,0;-.8705,2.5063,0;6.9403,-1.7872,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3233,-4.7727,0;5.6244,-4.0274,0;3.024,-4.0141,0;4.3378,-1.7676,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1597,-2.5029,0;

Duplicates CHEMBL111033

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111033.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111033.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111033.sdf

Formula	C₁₉H₁₄N₄O₂
MW	330.35
InChIKey	CCECSDRSBLPTHW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.81196
PSA	90.96
MR	93.7007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.76431
PM7_Total_Energy_ev	-3855.00292
PM7_Electronic_Energy_ev	-28609.35106
PM7_Dipole_Debye	8.5263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-1.774
PM7_COSMO_Area_square_ang	346.43
PM7_COSMO_Volue_cubic_ang	391.28
PM7_Electron_Affinity_ev	1.774
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	7.207
PM7_Global_Hardness_ev	3.6035
PM7_Global_Softness_ev	0.2775079783543777
PM7_Chemical_Potential_ev	-5.3775
PM7_Electronigativity_ev	5.3775
PM7_Back_Donation_Energy_ev	-0.900875
PM7_Electrophilicity_ev	4.012419349243791
OPENEYE_Name	4-(3-cyanoanilino)-6,7-dimethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cccc(c1)Nc2c(cnc3c2cc(c(c3)OC)OC)C#N
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cccc(c1)C#N)cc(c(c2)OC)OC
InChI	1/C19H14N4O2/c1-24-17-7-15-16(8-18(17)25-2)22-11-13(10-21)19(15)23-14-5-3-4-12(6-14)9-20/h3-8,11H,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C19H14N4O2/c1-24-17-7-15-16(8-18(17)25-2)22-11-13(10-21)19(15)23-14-5-3-4-12(6-14)9-20/h3-8,11H,1-2H3,(H,22,23)
AuxInfo	1/1/N:18,19,3,4,5,6,7,8,1,2,9,10,11,14,12,13,16,17,15,20,21,22,23,24,25/F:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;s1s4d6;s2s9;d7;d8s12;d5s6;d11s12;s7;s8d16;;;t1;t2;d9s13;s14s15;s16s18;s17s19;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s23;/rC:6.0708,-2.2811,0;4.3437,-.5122,0;4.3254,-4.2727,0;5.1928,-3.775,0;3.4577,-3.7652,0;4.3336,-2.2675,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;5.2013,-2.775,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;-.8638,-1.5013,0;-.8705,2.5063,0;6.9403,-1.7872,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3233,-4.7727,0;5.6244,-4.0274,0;3.024,-4.0141,0;4.3378,-1.7676,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1597,-2.5029,0;
Duplicates	CHEMBL111033
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111033.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111033.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111033.sdf