CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199612 (2542596)

Formula C₁₆H₁₃N₅

MW 275.31

InChIKey HAMRINUEXJMHAJ-PKSOQXRJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 4.0911

PSA 79.62

MR 85.3428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.76169

PM7_Total_Energy_ev -3070.40281

PM7_Electronic_Energy_ev -21398.34988

PM7_Dipole_Debye 4.23554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.955

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 296.23

PM7_COSMO_Volue_cubic_ang 318.32

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 7.955

PM7_Energy_Gap_ev 6.831

PM7_Global_Hardness_ev 3.4155

PM7_Global_Softness_ev 0.2927829014785536

PM7_Chemical_Potential_ev -4.5395

PM7_Electronigativity_ev 4.5395

PM7_Back_Donation_Energy_ev -0.853875

PM7_Electrophilicity_ev 3.0166974454691844

OPENEYE_Name ~{N}4-(1~{H}-indol-6-yl)quinazoline-4,6-diamine

SMILES c1cc(cc2c1cc[nH]2)Nc3c4cc(ccc4ncn3)N

Canonical_SMILES Nc1ccc2c(c1)c(ncn2)Nc1ccc2c(c1)[nH]cc2

InChI 1/C16H13N5/c17-11-2-4-14-13(7-11)16(20-9-19-14)21-12-3-1-10-5-6-18-15(10)8-12/h1-9,18H,17H2,(H,19,20,21)/f/h21H

InChI_3D 1S/C16H13N5/c17-11-2-4-14-13(7-11)16(20-9-19-14)21-12-3-1-10-5-6-18-15(10)8-12/h1-9,18H,17H2,(H,19,20,21)

AuxInfo 1/1/N:1,4,3,2,5,8,6,7,9,10,14,15,11,12,13,16,20,19,17,18,21/F:m/rA:34nCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;d1;d2;;;;d5;;s1s5;s6;s2d11;s7d10;s4d6;s3d7;s11;d9s12;s9d16;s8s13;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s21;/rC:5.2059,-1.9939,0;.8679,1.5135,0;4.3393,-1.4936,0;0,1.0056,0;5.9631,-3.6655,0;.8679,-.4977,0;3.4667,-3.0047,0;5.5561,-4.5868,0;3.4735,1.0079,0;5.2127,-2.9939,0;1.7371,0,0;1.7358,1.0056,0;4.342,-3.4999,0;;3.4697,-1.999,0;2.6038,-.4989,0;2.6012,1.5123,0;3.4748,.0023,0;4.5543,-4.4843,0;-.8653,-.5013,0;2.6037,-1.4989,0;5.638,-1.7424,0;.8679,2.0135,0;4.3386,-.9936,0;-.4337,1.2543,0;6.4519,-3.5602,0;.8677,-.9977,0;3.0344,-3.2559,0;5.8073,-5.0191,0;3.9064,1.258,0;4.2208,-4.8568,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;

Duplicates CHEMBL5199612

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199612.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199612.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199612.sdf

Formula	C₁₆H₁₃N₅
MW	275.31
InChIKey	HAMRINUEXJMHAJ-PKSOQXRJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	4.0911
PSA	79.62
MR	85.3428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.76169
PM7_Total_Energy_ev	-3070.40281
PM7_Electronic_Energy_ev	-21398.34988
PM7_Dipole_Debye	4.23554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.955
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	296.23
PM7_COSMO_Volue_cubic_ang	318.32
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	7.955
PM7_Energy_Gap_ev	6.831
PM7_Global_Hardness_ev	3.4155
PM7_Global_Softness_ev	0.2927829014785536
PM7_Chemical_Potential_ev	-4.5395
PM7_Electronigativity_ev	4.5395
PM7_Back_Donation_Energy_ev	-0.853875
PM7_Electrophilicity_ev	3.0166974454691844
OPENEYE_Name	~{N}4-(1~{H}-indol-6-yl)quinazoline-4,6-diamine
SMILES	c1cc(cc2c1cc[nH]2)Nc3c4cc(ccc4ncn3)N
Canonical_SMILES	Nc1ccc2c(c1)c(ncn2)Nc1ccc2c(c1)[nH]cc2
InChI	1/C16H13N5/c17-11-2-4-14-13(7-11)16(20-9-19-14)21-12-3-1-10-5-6-18-15(10)8-12/h1-9,18H,17H2,(H,19,20,21)/f/h21H
InChI_3D	1S/C16H13N5/c17-11-2-4-14-13(7-11)16(20-9-19-14)21-12-3-1-10-5-6-18-15(10)8-12/h1-9,18H,17H2,(H,19,20,21)
AuxInfo	1/1/N:1,4,3,2,5,8,6,7,9,10,14,15,11,12,13,16,20,19,17,18,21/F:m/rA:34nCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;d1;d2;;;;d5;;s1s5;s6;s2d11;s7d10;s4d6;s3d7;s11;d9s12;s9d16;s8s13;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s21;/rC:5.2059,-1.9939,0;.8679,1.5135,0;4.3393,-1.4936,0;0,1.0056,0;5.9631,-3.6655,0;.8679,-.4977,0;3.4667,-3.0047,0;5.5561,-4.5868,0;3.4735,1.0079,0;5.2127,-2.9939,0;1.7371,0,0;1.7358,1.0056,0;4.342,-3.4999,0;;3.4697,-1.999,0;2.6038,-.4989,0;2.6012,1.5123,0;3.4748,.0023,0;4.5543,-4.4843,0;-.8653,-.5013,0;2.6037,-1.4989,0;5.638,-1.7424,0;.8679,2.0135,0;4.3386,-.9936,0;-.4337,1.2543,0;6.4519,-3.5602,0;.8677,-.9977,0;3.0344,-3.2559,0;5.8073,-5.0191,0;3.9064,1.258,0;4.2208,-4.8568,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5199612
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199612.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199612.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199612.sdf