CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4342_t1 (1705)

Formula C₁₁H₇N₃O₂

MW 213.2

InChIKey KWHWFTSHDPJOTG-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 0.7646

PSA 78.61

MR 60.4904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.95182

PM7_Total_Energy_ev -2595.06977

PM7_Electronic_Energy_ev -14953.2839

PM7_Dipole_Debye 4.4806

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -1.806

PM7_COSMO_Area_square_ang 217.78

PM7_COSMO_Volue_cubic_ang 226.6

PM7_Electron_Affinity_ev 1.806

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -5.661

PM7_Electronigativity_ev 5.661

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 4.156539688715953

OPENEYE_Name 1~{H}-pyrimido[4,5-b]quinoline-2,4-dione

SMILES c1ccc2c(c1)cc3c(n2)[nH]c(=O)[nH]c3=O

Canonical_SMILES O=c1[nH]c2nc3ccccc3cc2c(=O)[nH]1

InChI 1/C11H7N3O2/c15-10-7-5-6-3-1-2-4-8(6)12-9(7)13-11(16)14-10/h1-5H,(H2,12,13,14,15,16)/f/h13-14H

InChI_3D 1S/C11H7N3O2/c15-10-7-5-6-3-1-2-4-8(6)12-9(7)13-11(16)14-10/h1-5H,(H2,12,13,14,15,16)

AuxInfo 1/1/N:1,2,3,4,7,5,8,6,9,10,11,13,12,14,15,16/F:m/rA:23nCCCCCCCCCCCNNNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;s8;;s9s11;s6d9;s10s11;d10;d11;s1;s2;s3;s4;s7;s12;s14;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;2.6012,1.5123,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;4.3422,-.5013,0;2.6038,-.4989,0;5.2154,1.0084,0;4.3398,2.5149,0;6.0813,-.5006,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;2.5999,2.0123,0;4.3417,-1.0013,0;5.6486,1.2581,0;

Duplicates ChEBI4342_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4342_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4342_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4342_t1.sdf

Formula	C₁₁H₇N₃O₂
MW	213.2
InChIKey	KWHWFTSHDPJOTG-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	0.7646
PSA	78.61
MR	60.4904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.95182
PM7_Total_Energy_ev	-2595.06977
PM7_Electronic_Energy_ev	-14953.2839
PM7_Dipole_Debye	4.4806
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-1.806
PM7_COSMO_Area_square_ang	217.78
PM7_COSMO_Volue_cubic_ang	226.6
PM7_Electron_Affinity_ev	1.806
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-5.661
PM7_Electronigativity_ev	5.661
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	4.156539688715953
OPENEYE_Name	1~{H}-pyrimido[4,5-b]quinoline-2,4-dione
SMILES	c1ccc2c(c1)cc3c(n2)[nH]c(=O)[nH]c3=O
Canonical_SMILES	O=c1[nH]c2nc3ccccc3cc2c(=O)[nH]1
InChI	1/C11H7N3O2/c15-10-7-5-6-3-1-2-4-8(6)12-9(7)13-11(16)14-10/h1-5H,(H2,12,13,14,15,16)/f/h13-14H
InChI_3D	1S/C11H7N3O2/c15-10-7-5-6-3-1-2-4-8(6)12-9(7)13-11(16)14-10/h1-5H,(H2,12,13,14,15,16)
AuxInfo	1/1/N:1,2,3,4,7,5,8,6,9,10,11,13,12,14,15,16/F:m/rA:23nCCCCCCCCCCCNNNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;s8;;s9s11;s6d9;s10s11;d10;d11;s1;s2;s3;s4;s7;s12;s14;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;2.6012,1.5123,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;4.3422,-.5013,0;2.6038,-.4989,0;5.2154,1.0084,0;4.3398,2.5149,0;6.0813,-.5006,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;2.5999,2.0123,0;4.3417,-1.0013,0;5.6486,1.2581,0;
Duplicates	ChEBI4342_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4342_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4342_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4342_t1.sdf