CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199840 (2542835)

Formula C₁₃H₁₁N₃O

MW 225.25

InChIKey ZNXYQBMXCGAFAR-YGPBECBDNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 3.3616

PSA 64.94

MR 66.6104

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.3686

PM7_Total_Energy_ev -2597.57535

PM7_Electronic_Energy_ev -16467.37164

PM7_Dipole_Debye 1.87224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 248.43

PM7_COSMO_Volue_cubic_ang 260.48

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 7.313

PM7_Global_Hardness_ev 3.6565

PM7_Global_Softness_ev 0.2734855736359907

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -0.914125

PM7_Electrophilicity_ev 3.2597848010392454

OPENEYE_Name 4-(2-furyl)-6-methyl-quinazolin-2-amine

SMILES c1cc(oc1)c2c3cc(ccc3nc(n2)N)C

Canonical_SMILES Cc1ccc2c(c1)c(nc(n2)N)c1ccco1

InChI 1/C13H11N3O/c1-8-4-5-10-9(7-8)12(16-13(14)15-10)11-3-2-6-17-11/h2-7H,1H3,(H2,14,15,16)/f/h14H2

InChI_3D 1S/C13H11N3O/c1-8-4-5-10-9(7-8)12(16-13(14)15-10)11-3-2-6-17-11/h2-7H,1H3,(H2,14,15,16)

AuxInfo 1/1/N:13,1,4,2,3,6,5,8,7,9,11,10,12,16,14,15,17/F:m/rA:28nCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d5;s3d7;s7;d4s10;;s8;s9d12;d10s12;s12;s6s11;s1;s2;s3;s4;s5;s6;s13;s13;s13;s16;s16;/rC:3.1052,-3.0414,0;0,1.0056,0;.8679,1.5135,0;3.4134,-2.0885,0;.8679,-.4977,0;2.1052,-3.0401,0;1.7371,0,0;;1.7358,1.0056,0;2.6038,-.4989,0;2.6037,-1.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;1.7915,-2.0901,0;3.3991,-3.4459,0;-.4337,1.2543,0;.8679,2.0135,0;3.8889,-1.9339,0;.8677,-.9977,0;1.812,-3.4451,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates CHEMBL5199840

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199840.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199840.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199840.sdf

Formula	C₁₃H₁₁N₃O
MW	225.25
InChIKey	ZNXYQBMXCGAFAR-YGPBECBDNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	3.3616
PSA	64.94
MR	66.6104
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.3686
PM7_Total_Energy_ev	-2597.57535
PM7_Electronic_Energy_ev	-16467.37164
PM7_Dipole_Debye	1.87224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	248.43
PM7_COSMO_Volue_cubic_ang	260.48
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	7.313
PM7_Global_Hardness_ev	3.6565
PM7_Global_Softness_ev	0.2734855736359907
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-0.914125
PM7_Electrophilicity_ev	3.2597848010392454
OPENEYE_Name	4-(2-furyl)-6-methyl-quinazolin-2-amine
SMILES	c1cc(oc1)c2c3cc(ccc3nc(n2)N)C
Canonical_SMILES	Cc1ccc2c(c1)c(nc(n2)N)c1ccco1
InChI	1/C13H11N3O/c1-8-4-5-10-9(7-8)12(16-13(14)15-10)11-3-2-6-17-11/h2-7H,1H3,(H2,14,15,16)/f/h14H2
InChI_3D	1S/C13H11N3O/c1-8-4-5-10-9(7-8)12(16-13(14)15-10)11-3-2-6-17-11/h2-7H,1H3,(H2,14,15,16)
AuxInfo	1/1/N:13,1,4,2,3,6,5,8,7,9,11,10,12,16,14,15,17/F:m/rA:28nCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d5;s3d7;s7;d4s10;;s8;s9d12;d10s12;s12;s6s11;s1;s2;s3;s4;s5;s6;s13;s13;s13;s16;s16;/rC:3.1052,-3.0414,0;0,1.0056,0;.8679,1.5135,0;3.4134,-2.0885,0;.8679,-.4977,0;2.1052,-3.0401,0;1.7371,0,0;;1.7358,1.0056,0;2.6038,-.4989,0;2.6037,-1.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;1.7915,-2.0901,0;3.3991,-3.4459,0;-.4337,1.2543,0;.8679,2.0135,0;3.8889,-1.9339,0;.8677,-.9977,0;1.812,-3.4451,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	CHEMBL5199840
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199840.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199840.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199840.sdf