CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191992 (2534345)

Formula C₁₅H₁₂N₆

MW 276.3

InChIKey SGXYDONPHHBYGW-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 3.4861

PSA 92.51

MR 83.1378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.88938

PM7_Total_Energy_ev -3119.59862

PM7_Electronic_Energy_ev -21470.33684

PM7_Dipole_Debye 6.79633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.297

PM7_LUMO_Energy_ev -1.274

PM7_COSMO_Area_square_ang 292.12

PM7_COSMO_Volue_cubic_ang 313.92

PM7_Electron_Affinity_ev 1.274

PM7_Ionization_Energy_ev 8.297

PM7_Energy_Gap_ev 7.023

PM7_Global_Hardness_ev 3.5115

PM7_Global_Softness_ev 0.28477858465043426

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -0.877875

PM7_Electrophilicity_ev 3.260858643030044

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

SMILES c1cc(cc2c1cn[nH]2)Nc3c4cc(ccc4ncn3)N

Canonical_SMILES Nc1ccc2c(c1)c(ncn2)Nc1ccc2c(c1)[nH]nc2

InChI 1/C15H12N6/c16-10-2-4-13-12(5-10)15(18-8-17-13)20-11-3-1-9-7-19-21-14(9)6-11/h1-8H,16H2,(H,19,21)(H,17,18,20)/f/h20-21H

InChI_3D 1S/C15H12N6/c16-10-2-4-13-12(5-10)15(18-8-17-13)20-11-3-1-9-7-19-21-14(9)6-11/h1-8H,16H2,(H,19,21)(H,17,18,20)

AuxInfo 1/1/N:1,4,3,2,5,6,7,8,9,13,14,10,11,12,15,20,17,18,16,21,19/F:m/rA:33nCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:;d1;d2;;;;;s1s7;s5;s2d10;s6d9;s4d5;s3d6;s10;d7;d8s11;s8d15;s12s16;s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s20;s21;/rC:5.2059,-1.9939,0;.8679,1.5135,0;4.3393,-1.4936,0;0,1.0056,0;.8679,-.4977,0;3.4667,-3.0046,0;5.9631,-3.6656,0;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;5.5561,-4.5868,0;2.6012,1.5123,0;3.4748,.0023,0;4.5543,-4.4843,0;-.8653,-.5013,0;2.6037,-1.4989,0;5.6381,-1.7424,0;.8679,2.0135,0;4.3386,-.9936,0;-.4337,1.2543,0;.8677,-.9977,0;3.0344,-3.2559,0;6.4519,-3.5602,0;3.9064,1.258,0;4.2208,-4.8568,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;

Duplicates CHEMBL5191992

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191992.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191992.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191992.sdf

Formula	C₁₅H₁₂N₆
MW	276.3
InChIKey	SGXYDONPHHBYGW-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	3.4861
PSA	92.51
MR	83.1378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.88938
PM7_Total_Energy_ev	-3119.59862
PM7_Electronic_Energy_ev	-21470.33684
PM7_Dipole_Debye	6.79633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.297
PM7_LUMO_Energy_ev	-1.274
PM7_COSMO_Area_square_ang	292.12
PM7_COSMO_Volue_cubic_ang	313.92
PM7_Electron_Affinity_ev	1.274
PM7_Ionization_Energy_ev	8.297
PM7_Energy_Gap_ev	7.023
PM7_Global_Hardness_ev	3.5115
PM7_Global_Softness_ev	0.28477858465043426
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-0.877875
PM7_Electrophilicity_ev	3.260858643030044
OPENEYE_Name	~{N}4-(1~{H}-indazol-6-yl)quinazoline-4,6-diamine
SMILES	c1cc(cc2c1cn[nH]2)Nc3c4cc(ccc4ncn3)N
Canonical_SMILES	Nc1ccc2c(c1)c(ncn2)Nc1ccc2c(c1)[nH]nc2
InChI	1/C15H12N6/c16-10-2-4-13-12(5-10)15(18-8-17-13)20-11-3-1-9-7-19-21-14(9)6-11/h1-8H,16H2,(H,19,21)(H,17,18,20)/f/h20-21H
InChI_3D	1S/C15H12N6/c16-10-2-4-13-12(5-10)15(18-8-17-13)20-11-3-1-9-7-19-21-14(9)6-11/h1-8H,16H2,(H,19,21)(H,17,18,20)
AuxInfo	1/1/N:1,4,3,2,5,6,7,8,9,13,14,10,11,12,15,20,17,18,16,21,19/F:m/rA:33nCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:;d1;d2;;;;;s1s7;s5;s2d10;s6d9;s4d5;s3d6;s10;d7;d8s11;s8d15;s12s16;s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s20;s21;/rC:5.2059,-1.9939,0;.8679,1.5135,0;4.3393,-1.4936,0;0,1.0056,0;.8679,-.4977,0;3.4667,-3.0046,0;5.9631,-3.6656,0;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;5.5561,-4.5868,0;2.6012,1.5123,0;3.4748,.0023,0;4.5543,-4.4843,0;-.8653,-.5013,0;2.6037,-1.4989,0;5.6381,-1.7424,0;.8679,2.0135,0;4.3386,-.9936,0;-.4337,1.2543,0;.8677,-.9977,0;3.0344,-3.2559,0;6.4519,-3.5602,0;3.9064,1.258,0;4.2208,-4.8568,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5191992
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191992.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191992.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191992.sdf