CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188730 (2530728)

Formula C₁₇H₁₃N₅

MW 287.32

InChIKey HLLFBJRBXSTGHW-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 4.158

PSA 76.72

MR 88.7871

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.64252

PM7_Total_Energy_ev -3193.09704

PM7_Electronic_Energy_ev -22611.53813

PM7_Dipole_Debye 5.46661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.255

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 305.93

PM7_COSMO_Volue_cubic_ang 330.76

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 8.255

PM7_Energy_Gap_ev 6.967

PM7_Global_Hardness_ev 3.4835

PM7_Global_Softness_ev 0.2870676044208411

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -0.870875

PM7_Electrophilicity_ev 3.267864539974164

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

SMILES c1cc2cc(ccc2nc1)Nc3c4cc(ccc4ncn3)N

Canonical_SMILES Nc1ccc2c(c1)c(ncn2)Nc1ccc2c(c1)cccn2

InChI 1/C17H13N5/c18-12-3-5-16-14(9-12)17(21-10-20-16)22-13-4-6-15-11(8-13)2-1-7-19-15/h1-10H,18H2,(H,20,21,22)/f/h22H

InChI_3D 1S/C17H13N5/c18-12-3-5-16-14(9-12)17(21-10-20-16)22-13-4-6-15-11(8-13)2-1-7-19-15/h1-10H,18H2,(H,20,21,22)

AuxInfo 1/1/N:1,2,6,5,4,3,9,7,8,10,11,15,16,12,13,14,17,21,18,19,20,22/F:m/rA:35nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;s1;;s2s7;s8;s3d11;s4d12;s6d8;s5d7;s12;d9s13;d10s14;s10d17;s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;-2.5969,-3.5161,0;0,1.0089,0;-3.4655,-3.0094,0;.8707,-.4993,0;-2.5997,-1.5049,0;3.4848,1.0014,0;.008,-3.0069,0;1.7371,0,0;-1.7298,-2.0014,0;1.7414,1.0089,0;-1.7297,-3.007,0;-3.4669,-2.0038,0;;-.8638,-1.5013,0;2.6125,1.5125,0;-.8636,-3.5125,0;.0079,-2.0013,0;-4.3329,-1.5037,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-2.5962,-4.0161,0;-.4338,1.2576,0;-3.8989,-3.2587,0;.8712,-.9993,0;-2.6006,-1.0049,0;3.9191,1.2491,0;.4413,-3.2564,0;-4.3329,-1.0037,0;-4.7659,-1.7537,0;-1.2987,-.2519,0;

Duplicates CHEMBL5188730

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188730.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188730.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188730.sdf

Formula	C₁₇H₁₃N₅
MW	287.32
InChIKey	HLLFBJRBXSTGHW-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	4.158
PSA	76.72
MR	88.7871
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.64252
PM7_Total_Energy_ev	-3193.09704
PM7_Electronic_Energy_ev	-22611.53813
PM7_Dipole_Debye	5.46661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.255
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	305.93
PM7_COSMO_Volue_cubic_ang	330.76
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	8.255
PM7_Energy_Gap_ev	6.967
PM7_Global_Hardness_ev	3.4835
PM7_Global_Softness_ev	0.2870676044208411
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-0.870875
PM7_Electrophilicity_ev	3.267864539974164
OPENEYE_Name	~{N}4-(6-quinolyl)quinazoline-4,6-diamine
SMILES	c1cc2cc(ccc2nc1)Nc3c4cc(ccc4ncn3)N
Canonical_SMILES	Nc1ccc2c(c1)c(ncn2)Nc1ccc2c(c1)cccn2
InChI	1/C17H13N5/c18-12-3-5-16-14(9-12)17(21-10-20-16)22-13-4-6-15-11(8-13)2-1-7-19-15/h1-10H,18H2,(H,20,21,22)/f/h22H
InChI_3D	1S/C17H13N5/c18-12-3-5-16-14(9-12)17(21-10-20-16)22-13-4-6-15-11(8-13)2-1-7-19-15/h1-10H,18H2,(H,20,21,22)
AuxInfo	1/1/N:1,2,6,5,4,3,9,7,8,10,11,15,16,12,13,14,17,21,18,19,20,22/F:m/rA:35nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;s1;;s2s7;s8;s3d11;s4d12;s6d8;s5d7;s12;d9s13;d10s14;s10d17;s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;-2.5969,-3.5161,0;0,1.0089,0;-3.4655,-3.0094,0;.8707,-.4993,0;-2.5997,-1.5049,0;3.4848,1.0014,0;.008,-3.0069,0;1.7371,0,0;-1.7298,-2.0014,0;1.7414,1.0089,0;-1.7297,-3.007,0;-3.4669,-2.0038,0;;-.8638,-1.5013,0;2.6125,1.5125,0;-.8636,-3.5125,0;.0079,-2.0013,0;-4.3329,-1.5037,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-2.5962,-4.0161,0;-.4338,1.2576,0;-3.8989,-3.2587,0;.8712,-.9993,0;-2.6006,-1.0049,0;3.9191,1.2491,0;.4413,-3.2564,0;-4.3329,-1.0037,0;-4.7659,-1.7537,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5188730
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188730.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188730.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188730.sdf