CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12804_p7 (10582)

Formula C₁₅H₁₂N₃O

MW 250.28

InChIKey SRIOCKJKFXAKHK-QUONMMBINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.4854

PSA 70.18

MR 81.7676

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.14514

PM7_Total_Energy_ev -2851.05434

PM7_Electronic_Energy_ev -19211.82449

PM7_Dipole_Debye 4.06746

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.672

PM7_LUMO_Energy_ev -5.406

PM7_COSMO_Area_square_ang 264

PM7_COSMO_Volue_cubic_ang 285.16

PM7_Electron_Affinity_ev 5.406

PM7_Ionization_Energy_ev 11.672

PM7_Energy_Gap_ev 6.266

PM7_Global_Hardness_ev 3.133

PM7_Global_Softness_ev 0.31918289179699966

PM7_Chemical_Potential_ev -8.539

PM7_Electronigativity_ev 8.539

PM7_Back_Donation_Energy_ev -0.78325

PM7_Electrophilicity_ev 11.636533833386531

OPENEYE_Name 8-amino-10~{H}-isoindolo[1,2-b]quinazolin-5-ium-12-one

SMILES c1ccc2c(c1)C3=[NH+]c4ccc(cc4CN3C2=O)N

Canonical_SMILES Nc1ccc2c(c1)CN1C(=[NH]2)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/p+1/fC15H12N3O/h17H/q+1

InChI_3D 1S/C15H12N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7,17H,8,16H2

AuxInfo 1/1/N:1,2,3,4,6,5,7,15,10,12,8,9,11,13,14,18,16,17,19/F:m/rA:31nCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHH/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;s16;/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;2.6108,-2.0042,0;

Duplicates DB12804_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12804_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12804_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12804_p7.sdf

Formula	C₁₅H₁₂N₃O
MW	250.28
InChIKey	SRIOCKJKFXAKHK-QUONMMBINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.4854
PSA	70.18
MR	81.7676
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.14514
PM7_Total_Energy_ev	-2851.05434
PM7_Electronic_Energy_ev	-19211.82449
PM7_Dipole_Debye	4.06746
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.672
PM7_LUMO_Energy_ev	-5.406
PM7_COSMO_Area_square_ang	264
PM7_COSMO_Volue_cubic_ang	285.16
PM7_Electron_Affinity_ev	5.406
PM7_Ionization_Energy_ev	11.672
PM7_Energy_Gap_ev	6.266
PM7_Global_Hardness_ev	3.133
PM7_Global_Softness_ev	0.31918289179699966
PM7_Chemical_Potential_ev	-8.539
PM7_Electronigativity_ev	8.539
PM7_Back_Donation_Energy_ev	-0.78325
PM7_Electrophilicity_ev	11.636533833386531
OPENEYE_Name	8-amino-10~{H}-isoindolo[1,2-b]quinazolin-5-ium-12-one
SMILES	c1ccc2c(c1)C3=[NH+]c4ccc(cc4CN3C2=O)N
Canonical_SMILES	Nc1ccc2c(c1)CN1C(=[NH]2)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/p+1/fC15H12N3O/h17H/q+1
InChI_3D	1S/C15H12N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7,17H,8,16H2
AuxInfo	1/1/N:1,2,3,4,6,5,7,15,10,12,8,9,11,13,14,18,16,17,19/F:m/rA:31nCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHH/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;s16;/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;2.6108,-2.0042,0;
Duplicates	DB12804_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12804_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12804_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12804_p7.sdf