CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199341 (2542299)

Formula C₁₈H₁₄N₄

MW 286.34

InChIKey GGMNAQQTDNPMDP-QWOVJGMINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 4.763

PSA 63.83

MR 90.9921

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.45614

PM7_Total_Energy_ev -3143.40444

PM7_Electronic_Energy_ev -22814.4678

PM7_Dipole_Debye 5.56753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.007

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 307.22

PM7_COSMO_Volue_cubic_ang 335.29

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 8.007

PM7_Energy_Gap_ev 6.775

PM7_Global_Hardness_ev 3.3875

PM7_Global_Softness_ev 0.2952029520295203

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -0.846875

PM7_Electrophilicity_ev 3.149783062730627

OPENEYE_Name ~{N}4-(1-naphthyl)quinazoline-4,6-diamine

SMILES c1ccc2c(c1)cccc2Nc3c4cc(ccc4ncn3)N

Canonical_SMILES Nc1ccc2c(c1)c(ncn2)Nc1cccc2c1cccc2

InChI 1/C18H14N4/c19-13-8-9-16-15(10-13)18(21-11-20-16)22-17-7-3-5-12-4-1-2-6-14(12)17/h1-11H,19H2,(H,20,21,22)/f/h22H

InChI_3D 1S/C18H14N4/c19-13-8-9-16-15(10-13)18(21-11-20-16)22-17-7-3-5-12-4-1-2-6-14(12)17/h1-11H,19H2,(H,20,21,22)

AuxInfo 1/1/N:1,2,3,4,6,5,8,9,7,10,11,12,16,13,14,15,17,18,21,19,20,22/F:m/rA:36nCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;;d4s6;d5s12;s10;s7d14;s9d10;d8s13;s14;d11s15;s11d18;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;/rC:3.4706,-5.0079,0;2.601,-4.5026,0;5.2144,-2.0023,0;4.3371,-4.5075,0;2.598,-3.4971,0;5.2101,-3.0071,0;.8679,1.5135,0;4.3442,-1.4982,0;0,1.0056,0;.8679,-.4977,0;3.4735,1.0079,0;4.3433,-3.5059,0;3.4731,-3.0018,0;1.7371,0,0;1.7358,1.0056,0;;3.4697,-1.999,0;2.6038,-.4989,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;2.6037,-1.4989,0;3.47,-5.5079,0;2.1681,-4.7527,0;5.6481,-1.7535,0;4.7693,-4.7589,0;2.1657,-3.2459,0;5.6424,-3.2584,0;.8679,2.0135,0;4.3454,-.9982,0;-.4337,1.2543,0;.8677,-.9977,0;3.9064,1.258,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;

Duplicates CHEMBL5199341

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199341.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199341.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199341.sdf

Formula	C₁₈H₁₄N₄
MW	286.34
InChIKey	GGMNAQQTDNPMDP-QWOVJGMINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	4.763
PSA	63.83
MR	90.9921
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.45614
PM7_Total_Energy_ev	-3143.40444
PM7_Electronic_Energy_ev	-22814.4678
PM7_Dipole_Debye	5.56753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.007
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	307.22
PM7_COSMO_Volue_cubic_ang	335.29
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	8.007
PM7_Energy_Gap_ev	6.775
PM7_Global_Hardness_ev	3.3875
PM7_Global_Softness_ev	0.2952029520295203
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-0.846875
PM7_Electrophilicity_ev	3.149783062730627
OPENEYE_Name	~{N}4-(1-naphthyl)quinazoline-4,6-diamine
SMILES	c1ccc2c(c1)cccc2Nc3c4cc(ccc4ncn3)N
Canonical_SMILES	Nc1ccc2c(c1)c(ncn2)Nc1cccc2c1cccc2
InChI	1/C18H14N4/c19-13-8-9-16-15(10-13)18(21-11-20-16)22-17-7-3-5-12-4-1-2-6-14(12)17/h1-11H,19H2,(H,20,21,22)/f/h22H
InChI_3D	1S/C18H14N4/c19-13-8-9-16-15(10-13)18(21-11-20-16)22-17-7-3-5-12-4-1-2-6-14(12)17/h1-11H,19H2,(H,20,21,22)
AuxInfo	1/1/N:1,2,3,4,6,5,8,9,7,10,11,12,16,13,14,15,17,18,21,19,20,22/F:m/rA:36nCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;;d4s6;d5s12;s10;s7d14;s9d10;d8s13;s14;d11s15;s11d18;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;/rC:3.4706,-5.0079,0;2.601,-4.5026,0;5.2144,-2.0023,0;4.3371,-4.5075,0;2.598,-3.4971,0;5.2101,-3.0071,0;.8679,1.5135,0;4.3442,-1.4982,0;0,1.0056,0;.8679,-.4977,0;3.4735,1.0079,0;4.3433,-3.5059,0;3.4731,-3.0018,0;1.7371,0,0;1.7358,1.0056,0;;3.4697,-1.999,0;2.6038,-.4989,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;2.6037,-1.4989,0;3.47,-5.5079,0;2.1681,-4.7527,0;5.6481,-1.7535,0;4.7693,-4.7589,0;2.1657,-3.2459,0;5.6424,-3.2584,0;.8679,2.0135,0;4.3454,-.9982,0;-.4337,1.2543,0;.8677,-.9977,0;3.9064,1.258,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5199341
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199341.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199341.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199341.sdf