CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12804_p0 (10581)

Formula C₁₅H₁₁N₃O

MW 249.27

InChIKey SRIOCKJKFXAKHK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.2712

PSA 58.69

MR 80.8049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.82011

PM7_Total_Energy_ev -2843.82466

PM7_Electronic_Energy_ev -18836.28856

PM7_Dipole_Debye 2.73459

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.177

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 262.22

PM7_COSMO_Volue_cubic_ang 281.74

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 8.177

PM7_Energy_Gap_ev 6.922

PM7_Global_Hardness_ev 3.461

PM7_Global_Softness_ev 0.2889338341519792

PM7_Chemical_Potential_ev -4.716

PM7_Electronigativity_ev 4.716

PM7_Back_Donation_Energy_ev -0.86525

PM7_Electrophilicity_ev 3.2130390060676106

OPENEYE_Name 8-amino-10~{H}-isoindolo[1,2-b]quinazolin-12-one

SMILES c1ccc2c(c1)C3=Nc4ccc(cc4CN3C2=O)N

Canonical_SMILES Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2

InChI 1/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2

InChI_3D 1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2

AuxInfo 1/0/N:1,2,3,4,6,5,7,15,10,12,8,9,11,13,14,18,16,17,19/rA:30nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d10;s6d7;s8;s9;s10;s11d13;s13s14s15;s12;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s18;s18;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;.8754,-1.5086,0;.0042,-1.0111,0;.8719,.5038,0;5.2135,-1.0018,0;5.2154,.0036,0;1.7424,.0018,0;1.7418,-1.0055,0;;3.4762,-1.004,0;4.3407,.5126,0;2.6115,.5047,0;2.6102,-1.5042,0;3.4792,.0014,0;-.8671,.498,0;4.3364,1.5126,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;.8772,-2.0086,0;-.4277,-1.263,0;.8717,1.0038,0;2.2901,.8877,0;2.9333,.8874,0;-1.2996,.2471,0;-.8683,.998,0;

Duplicates DB12804_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12804_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12804_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12804_p0.sdf

Formula	C₁₅H₁₁N₃O
MW	249.27
InChIKey	SRIOCKJKFXAKHK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.2712
PSA	58.69
MR	80.8049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.82011
PM7_Total_Energy_ev	-2843.82466
PM7_Electronic_Energy_ev	-18836.28856
PM7_Dipole_Debye	2.73459
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.177
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	262.22
PM7_COSMO_Volue_cubic_ang	281.74
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	8.177
PM7_Energy_Gap_ev	6.922
PM7_Global_Hardness_ev	3.461
PM7_Global_Softness_ev	0.2889338341519792
PM7_Chemical_Potential_ev	-4.716
PM7_Electronigativity_ev	4.716
PM7_Back_Donation_Energy_ev	-0.86525
PM7_Electrophilicity_ev	3.2130390060676106
OPENEYE_Name	8-amino-10~{H}-isoindolo[1,2-b]quinazolin-12-one
SMILES	c1ccc2c(c1)C3=Nc4ccc(cc4CN3C2=O)N
Canonical_SMILES	Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2
InChI	1/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2
InChI_3D	1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2
AuxInfo	1/0/N:1,2,3,4,6,5,7,15,10,12,8,9,11,13,14,18,16,17,19/rA:30nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d10;s6d7;s8;s9;s10;s11d13;s13s14s15;s12;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s18;s18;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;.8754,-1.5086,0;.0042,-1.0111,0;.8719,.5038,0;5.2135,-1.0018,0;5.2154,.0036,0;1.7424,.0018,0;1.7418,-1.0055,0;;3.4762,-1.004,0;4.3407,.5126,0;2.6115,.5047,0;2.6102,-1.5042,0;3.4792,.0014,0;-.8671,.498,0;4.3364,1.5126,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;.8772,-2.0086,0;-.4277,-1.263,0;.8717,1.0038,0;2.2901,.8877,0;2.9333,.8874,0;-1.2996,.2471,0;-.8683,.998,0;
Duplicates	DB12804_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12804_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12804_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12804_p0.sdf