CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4342_t0 (1704)

Formula C₁₁H₇N₃O₂

MW 213.2

InChIKey KWHWFTSHDPJOTG-ROUYVKNBNA-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 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 0.7646

PSA 78.61

MR 60.4904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.64462

PM7_Total_Energy_ev -2594.75126

PM7_Electronic_Energy_ev -14903.9626

PM7_Dipole_Debye 8.43049

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev -1.889

PM7_COSMO_Area_square_ang 218.58

PM7_COSMO_Volue_cubic_ang 228.47

PM7_Electron_Affinity_ev 1.889

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -5.7355

PM7_Electronigativity_ev 5.7355

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 4.276089984401404

OPENEYE_Name 10~{H}-pyrimido[4,5-b]quinoline-2,4-dione

SMILES c1ccc2c(c1)cc-3c(=O)[nH]c(=O)nc3[nH]2

Canonical_SMILES O=c1nc2[nH]c3ccccc3cc2c(=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/h12,14H

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;;d9s11;s6s9;s10s11;d10;d11;s1;s2;s3;s4;s7;s13;s14;/rC:-.0004,1.0081,0;;-.8743,1.5146,0;-.8736,-.5016,0;-1.7423,1.0075,0;-1.742,-.0006,0;-2.6146,1.512,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;-4.3479,-.4981,0;-2.612,-.4992,0;-5.2158,1.0053,0;-4.3479,2.5131,0;-6.0811,-.5015,0;.4328,1.2578,0;.4328,-.2504,0;-.8752,2.0146,0;-.8741,-1.0016,0;-2.6159,2.012,0;-2.6125,-.9992,0;-5.6495,1.254,0;

Duplicates ChEBI4342_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4342_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4342_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4342_t0.sdf

Formula	C₁₁H₇N₃O₂
MW	213.2
InChIKey	KWHWFTSHDPJOTG-ROUYVKNBNA-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	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	0.7646
PSA	78.61
MR	60.4904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.64462
PM7_Total_Energy_ev	-2594.75126
PM7_Electronic_Energy_ev	-14903.9626
PM7_Dipole_Debye	8.43049
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	-1.889
PM7_COSMO_Area_square_ang	218.58
PM7_COSMO_Volue_cubic_ang	228.47
PM7_Electron_Affinity_ev	1.889
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-5.7355
PM7_Electronigativity_ev	5.7355
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	4.276089984401404
OPENEYE_Name	10~{H}-pyrimido[4,5-b]quinoline-2,4-dione
SMILES	c1ccc2c(c1)cc-3c(=O)[nH]c(=O)nc3[nH]2
Canonical_SMILES	O=c1nc2[nH]c3ccccc3cc2c(=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/h12,14H
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;;d9s11;s6s9;s10s11;d10;d11;s1;s2;s3;s4;s7;s13;s14;/rC:-.0004,1.0081,0;;-.8743,1.5146,0;-.8736,-.5016,0;-1.7423,1.0075,0;-1.742,-.0006,0;-2.6146,1.512,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;-4.3479,-.4981,0;-2.612,-.4992,0;-5.2158,1.0053,0;-4.3479,2.5131,0;-6.0811,-.5015,0;.4328,1.2578,0;.4328,-.2504,0;-.8752,2.0146,0;-.8741,-1.0016,0;-2.6159,2.012,0;-2.6125,-.9992,0;-5.6495,1.254,0;
Duplicates	ChEBI4342_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4342_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4342_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4342_t0.sdf