CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192435 (2534814)

Formula C₁₆H₁₃N₅

MW 275.31

InChIKey CETVQRFBOAJZAC-PKSOQXRJNA-N

Entry_Date 2023-09-01

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 115.43365

PM7_Total_Energy_ev -3070.4439

PM7_Electronic_Energy_ev -21620.59941

PM7_Dipole_Debye 6.0754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.862

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 294.02

PM7_COSMO_Volue_cubic_ang 316.15

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 7.862

PM7_Energy_Gap_ev 6.737

PM7_Global_Hardness_ev 3.3685

PM7_Global_Softness_ev 0.29686804215526197

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -0.842125

PM7_Electrophilicity_ev 2.9971118079263768

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

SMILES c1cc2c(cc[nH]2)c(c1)Nc3c4cc(ccc4ncn3)N

Canonical_SMILES Nc1ccc2c(c1)c(ncn2)Nc1cccc2c1cc[nH]2

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

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

AuxInfo 1/1/N:1,3,4,5,2,6,8,7,9,14,10,11,13,12,15,16,20,19,17,18,21/F:m/rA:34nCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;;s6;s7;s2d11;s3d10;s5d7;d4s10;s11;d9s12;s9d16;s8s13;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s21;/rC:5.2059,-1.9983,0;.8679,1.5135,0;5.2123,-3.004,0;4.3346,-1.4958,0;0,1.0056,0;2.718,-3.6731,0;.8679,-.4977,0;3.1281,-4.593,0;3.4735,1.0079,0;3.4662,-2.999,0;1.7371,0,0;1.7358,1.0056,0;4.3385,-3.5021,0;;3.4697,-1.999,0;2.6038,-.4989,0;2.6012,1.5123,0;3.4748,.0023,0;4.1295,-4.4872,0;-.8653,-.5013,0;2.6037,-1.4989,0;5.638,-1.7468,0;.8679,2.0135,0;5.6454,-3.2538,0;4.3337,-.9958,0;-.4337,1.2543,0;2.2289,-3.5694,0;.8677,-.9977,0;2.8783,-5.0262,0;3.9064,1.258,0;4.4642,-4.8586,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;

Duplicates CHEMBL5192435

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192435.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192435.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192435.sdf

Formula	C₁₆H₁₃N₅
MW	275.31
InChIKey	CETVQRFBOAJZAC-PKSOQXRJNA-N
Entry_Date	2023-09-01
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	115.43365
PM7_Total_Energy_ev	-3070.4439
PM7_Electronic_Energy_ev	-21620.59941
PM7_Dipole_Debye	6.0754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.862
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	294.02
PM7_COSMO_Volue_cubic_ang	316.15
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	7.862
PM7_Energy_Gap_ev	6.737
PM7_Global_Hardness_ev	3.3685
PM7_Global_Softness_ev	0.29686804215526197
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-0.842125
PM7_Electrophilicity_ev	2.9971118079263768
OPENEYE_Name	~{N}4-(1~{H}-indol-4-yl)quinazoline-4,6-diamine
SMILES	c1cc2c(cc[nH]2)c(c1)Nc3c4cc(ccc4ncn3)N
Canonical_SMILES	Nc1ccc2c(c1)c(ncn2)Nc1cccc2c1cc[nH]2
InChI	1/C16H13N5/c17-10-4-5-14-12(8-10)16(20-9-19-14)21-15-3-1-2-13-11(15)6-7-18-13/h1-9,18H,17H2,(H,19,20,21)/f/h21H
InChI_3D	1S/C16H13N5/c17-10-4-5-14-12(8-10)16(20-9-19-14)21-15-3-1-2-13-11(15)6-7-18-13/h1-9,18H,17H2,(H,19,20,21)
AuxInfo	1/1/N:1,3,4,5,2,6,8,7,9,14,10,11,13,12,15,16,20,19,17,18,21/F:m/rA:34nCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;;s6;s7;s2d11;s3d10;s5d7;d4s10;s11;d9s12;s9d16;s8s13;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s21;/rC:5.2059,-1.9983,0;.8679,1.5135,0;5.2123,-3.004,0;4.3346,-1.4958,0;0,1.0056,0;2.718,-3.6731,0;.8679,-.4977,0;3.1281,-4.593,0;3.4735,1.0079,0;3.4662,-2.999,0;1.7371,0,0;1.7358,1.0056,0;4.3385,-3.5021,0;;3.4697,-1.999,0;2.6038,-.4989,0;2.6012,1.5123,0;3.4748,.0023,0;4.1295,-4.4872,0;-.8653,-.5013,0;2.6037,-1.4989,0;5.638,-1.7468,0;.8679,2.0135,0;5.6454,-3.2538,0;4.3337,-.9958,0;-.4337,1.2543,0;2.2289,-3.5694,0;.8677,-.9977,0;2.8783,-5.0262,0;3.9064,1.258,0;4.4642,-4.8586,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5192435
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192435.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192435.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192435.sdf