CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194147 (2536721)

Formula C₁₈H₁₇N₅O

MW 319.37

InChIKey AJDNXLUJPMXUEY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 3.5838

PSA 84.14

MR 98.4871

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.59316

PM7_Total_Energy_ev -3666.23213

PM7_Electronic_Energy_ev -27232.37209

PM7_Dipole_Debye 3.39401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.928

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 339.23

PM7_COSMO_Volue_cubic_ang 370.85

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 7.928

PM7_Energy_Gap_ev 6.77

PM7_Global_Hardness_ev 3.385

PM7_Global_Softness_ev 0.29542097488921715

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -0.84625

PM7_Electrophilicity_ev 3.0485744460856723

OPENEYE_Name 1-[5-[(6-aminoquinazolin-4-yl)amino]indolin-1-yl]ethanone

SMILES c1cc(cc2c1ncnc2Nc3ccc4c(c3)CCN4C(=O)C)N

Canonical_SMILES Nc1ccc2c(c1)c(ncn2)Nc1ccc2c(c1)CCN2C(=O)C

InChI 1/C18H17N5O/c1-11(24)23-7-6-12-8-14(3-5-17(12)23)22-18-15-9-13(19)2-4-16(15)20-10-21-18/h2-5,8-10H,6-7,19H2,1H3,(H,20,21,22)/f/h22H

InChI_3D 1S/C18H17N5O/c1-11(24)23-7-6-12-8-14(3-5-17(12)23)22-18-15-9-13(19)2-4-16(15)20-10-21-18/h2-5,8-10H,6-7,19H2,1H3,(H,20,21,22)

AuxInfo 1/1/N:18,3,4,1,2,16,17,6,5,7,15,9,12,13,8,10,11,14,22,19,20,23,21,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;s1d8;s2d9;s3d5;s4d6;s8;;s9;s16;s15;d7s10;s7d14;s11s15s17;s12;s13s14;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s18;s22;s22;s23;/rC:.8679,1.5135,0;5.2147,-1.9964,0;0,1.0056,0;4.3415,-1.4974,0;.8679,-.4977,0;3.4711,-2.9996,0;3.4735,1.0079,0;1.7371,0,0;4.3344,-3.5043,0;1.7358,1.0056,0;5.2072,-3.0021,0;;3.4697,-1.999,0;2.6038,-.4989,0;6.933,-3.4708,0;4.5422,-4.4898,0;5.5437,-4.5966,0;7.601,-4.2149,0;2.6012,1.5123,0;3.4748,.0023,0;5.9545,-3.6772,0;-.8653,-.5013,0;2.6037,-1.4989,0;7.2434,-2.5202,0;.8679,2.0135,0;5.6481,-1.7471,0;-.4337,1.2543,0;4.3408,-.9974,0;.8677,-.9977,0;3.0376,-3.2487,0;3.9064,1.258,0;4.5414,-4.9897,0;4.0448,-4.5412,0;6.019,-4.7518,0;5.439,-5.0855,0;7.2289,-4.5489,0;7.9731,-3.8809,0;7.935,-4.587,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;

Duplicates CHEMBL5194147

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194147.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194147.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194147.sdf

Formula	C₁₈H₁₇N₅O
MW	319.37
InChIKey	AJDNXLUJPMXUEY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	3.5838
PSA	84.14
MR	98.4871
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.59316
PM7_Total_Energy_ev	-3666.23213
PM7_Electronic_Energy_ev	-27232.37209
PM7_Dipole_Debye	3.39401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.928
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	339.23
PM7_COSMO_Volue_cubic_ang	370.85
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	7.928
PM7_Energy_Gap_ev	6.77
PM7_Global_Hardness_ev	3.385
PM7_Global_Softness_ev	0.29542097488921715
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-0.84625
PM7_Electrophilicity_ev	3.0485744460856723
OPENEYE_Name	1-[5-[(6-aminoquinazolin-4-yl)amino]indolin-1-yl]ethanone
SMILES	c1cc(cc2c1ncnc2Nc3ccc4c(c3)CCN4C(=O)C)N
Canonical_SMILES	Nc1ccc2c(c1)c(ncn2)Nc1ccc2c(c1)CCN2C(=O)C
InChI	1/C18H17N5O/c1-11(24)23-7-6-12-8-14(3-5-17(12)23)22-18-15-9-13(19)2-4-16(15)20-10-21-18/h2-5,8-10H,6-7,19H2,1H3,(H,20,21,22)/f/h22H
InChI_3D	1S/C18H17N5O/c1-11(24)23-7-6-12-8-14(3-5-17(12)23)22-18-15-9-13(19)2-4-16(15)20-10-21-18/h2-5,8-10H,6-7,19H2,1H3,(H,20,21,22)
AuxInfo	1/1/N:18,3,4,1,2,16,17,6,5,7,15,9,12,13,8,10,11,14,22,19,20,23,21,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;s1d8;s2d9;s3d5;s4d6;s8;;s9;s16;s15;d7s10;s7d14;s11s15s17;s12;s13s14;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s18;s22;s22;s23;/rC:.8679,1.5135,0;5.2147,-1.9964,0;0,1.0056,0;4.3415,-1.4974,0;.8679,-.4977,0;3.4711,-2.9996,0;3.4735,1.0079,0;1.7371,0,0;4.3344,-3.5043,0;1.7358,1.0056,0;5.2072,-3.0021,0;;3.4697,-1.999,0;2.6038,-.4989,0;6.933,-3.4708,0;4.5422,-4.4898,0;5.5437,-4.5966,0;7.601,-4.2149,0;2.6012,1.5123,0;3.4748,.0023,0;5.9545,-3.6772,0;-.8653,-.5013,0;2.6037,-1.4989,0;7.2434,-2.5202,0;.8679,2.0135,0;5.6481,-1.7471,0;-.4337,1.2543,0;4.3408,-.9974,0;.8677,-.9977,0;3.0376,-3.2487,0;3.9064,1.258,0;4.5414,-4.9897,0;4.0448,-4.5412,0;6.019,-4.7518,0;5.439,-5.0855,0;7.2289,-4.5489,0;7.9731,-3.8809,0;7.935,-4.587,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5194147
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194147.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194147.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194147.sdf