CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192778 (2535208)

Formula C₁₅H₁₃N₃

MW 235.29

InChIKey OLLUETSUNFSDTO-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.7686

PSA 51.8

MR 74.3444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.49204

PM7_Total_Energy_ev -2575.83854

PM7_Electronic_Energy_ev -17245.62299

PM7_Dipole_Debye 2.13071

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 265.95

PM7_COSMO_Volue_cubic_ang 283.53

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.736

PM7_Global_Hardness_ev 3.868

PM7_Global_Softness_ev 0.25853154084798347

PM7_Chemical_Potential_ev -4.85

PM7_Electronigativity_ev 4.85

PM7_Back_Donation_Energy_ev -0.967

PM7_Electrophilicity_ev 3.040654084798345

OPENEYE_Name 4-(p-tolyl)quinazolin-2-amine

SMILES c1ccc2c(c1)c(nc(n2)N)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)c1nc(N)nc2c1cccc2

InChI 1/C15H13N3/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)17-15(16)18-14/h2-9H,1H3,(H2,16,17,18)/f/h16H2

InChI_3D 1S/C15H13N3/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)17-15(16)18-14/h2-9H,1H3,(H2,16,17,18)

AuxInfo 1/1/N:15,1,2,3,8,6,7,4,5,11,10,9,12,13,14,18,16,17/E:(6,7)(8,9)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9s10;;s11;s12d14;d13s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s18;s18;/rC:;0,1.0056,0;.8679,-.4977,0;3.4711,-2.7465,0;1.7361,-2.7463,0;3.4711,-3.7517,0;1.7361,-3.7515,0;.8679,1.5135,0;1.7371,0,0;2.6037,-2.2489,0;2.6035,-4.2593,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6034,-5.2593,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9038,-2.4959,0;1.3035,-2.4957,0;3.9048,-4.0004,0;1.3023,-4.0002,0;.8679,2.0135,0;3.1034,-5.2593,0;2.1034,-5.2593,0;2.6034,-5.7593,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates CHEMBL5192778

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192778.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192778.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192778.sdf

Formula	C₁₅H₁₃N₃
MW	235.29
InChIKey	OLLUETSUNFSDTO-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.7686
PSA	51.8
MR	74.3444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.49204
PM7_Total_Energy_ev	-2575.83854
PM7_Electronic_Energy_ev	-17245.62299
PM7_Dipole_Debye	2.13071
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	265.95
PM7_COSMO_Volue_cubic_ang	283.53
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.736
PM7_Global_Hardness_ev	3.868
PM7_Global_Softness_ev	0.25853154084798347
PM7_Chemical_Potential_ev	-4.85
PM7_Electronigativity_ev	4.85
PM7_Back_Donation_Energy_ev	-0.967
PM7_Electrophilicity_ev	3.040654084798345
OPENEYE_Name	4-(p-tolyl)quinazolin-2-amine
SMILES	c1ccc2c(c1)c(nc(n2)N)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)c1nc(N)nc2c1cccc2
InChI	1/C15H13N3/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)17-15(16)18-14/h2-9H,1H3,(H2,16,17,18)/f/h16H2
InChI_3D	1S/C15H13N3/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)17-15(16)18-14/h2-9H,1H3,(H2,16,17,18)
AuxInfo	1/1/N:15,1,2,3,8,6,7,4,5,11,10,9,12,13,14,18,16,17/E:(6,7)(8,9)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9s10;;s11;s12d14;d13s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s18;s18;/rC:;0,1.0056,0;.8679,-.4977,0;3.4711,-2.7465,0;1.7361,-2.7463,0;3.4711,-3.7517,0;1.7361,-3.7515,0;.8679,1.5135,0;1.7371,0,0;2.6037,-2.2489,0;2.6035,-4.2593,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6034,-5.2593,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9038,-2.4959,0;1.3035,-2.4957,0;3.9048,-4.0004,0;1.3023,-4.0002,0;.8679,2.0135,0;3.1034,-5.2593,0;2.1034,-5.2593,0;2.6034,-5.7593,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	CHEMBL5192778
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192778.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192778.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192778.sdf