CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103588_t1 (3697)

Formula C₁₁H₁₃N₃O

MW 203.24

InChIKey IFIXNQRPTOMZCQ-DXMPFREMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 2.039

PSA 71.77

MR 61.3481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.56513

PM7_Total_Energy_ev -2380.94242

PM7_Electronic_Energy_ev -14358.86217

PM7_Dipole_Debye 5.51569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 238.11

PM7_COSMO_Volue_cubic_ang 244.78

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -4.686

PM7_Electronigativity_ev 4.686

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 2.5955787234042553

OPENEYE_Name 7-amino-2-propyl-1~{H}-1,8-naphthyridin-4-one

SMILES c1cc(nc2c1c(=O)cc([nH]2)CCC)N

Canonical_SMILES CCCc1cc(=O)c2c([nH]1)nc(cc2)N

InChI 1/C11H13N3O/c1-2-3-7-6-9(15)8-4-5-10(12)14-11(8)13-7/h4-6H,2-3H2,1H3,(H3,12,13,14,15)/f/h13H,12H2

InChI_3D 1S/C11H13N3O/c1-2-3-7-6-9(15)8-4-5-10(12)14-11(8)13-7/h4-6H,2-3H2,1H3,(H3,12,13,14,15)

AuxInfo 1/1/N:9,11,10,1,2,3,6,4,5,8,7,14,12,13,15/F:m/rA:28nCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;s1;s3s4;d3;d4;s2;;s6;s9s10;s6s7;s7d8;s8;d5;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s14;s14;/rC:.8707,-.4993,0;;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;6.0908,2.4875,0;4.3535,1.4968,0;5.2222,1.9921,0;2.6125,1.5125,0;.8707,1.5185,0;-.8675,1.5063,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;6.3385,2.0532,0;5.8432,2.9219,0;6.5252,2.7352,0;4.6012,1.0624,0;4.1058,1.9311,0;4.9745,2.4265,0;5.4698,1.5578,0;2.614,2.0125,0;-1.2998,1.2551,0;-.869,2.0063,0;

Duplicates CHEMBL103588_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103588_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103588_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103588_t1.sdf

Formula	C₁₁H₁₃N₃O
MW	203.24
InChIKey	IFIXNQRPTOMZCQ-DXMPFREMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	2.039
PSA	71.77
MR	61.3481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.56513
PM7_Total_Energy_ev	-2380.94242
PM7_Electronic_Energy_ev	-14358.86217
PM7_Dipole_Debye	5.51569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	238.11
PM7_COSMO_Volue_cubic_ang	244.78
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-4.686
PM7_Electronigativity_ev	4.686
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	2.5955787234042553
OPENEYE_Name	7-amino-2-propyl-1~{H}-1,8-naphthyridin-4-one
SMILES	c1cc(nc2c1c(=O)cc([nH]2)CCC)N
Canonical_SMILES	CCCc1cc(=O)c2c([nH]1)nc(cc2)N
InChI	1/C11H13N3O/c1-2-3-7-6-9(15)8-4-5-10(12)14-11(8)13-7/h4-6H,2-3H2,1H3,(H3,12,13,14,15)/f/h13H,12H2
InChI_3D	1S/C11H13N3O/c1-2-3-7-6-9(15)8-4-5-10(12)14-11(8)13-7/h4-6H,2-3H2,1H3,(H3,12,13,14,15)
AuxInfo	1/1/N:9,11,10,1,2,3,6,4,5,8,7,14,12,13,15/F:m/rA:28nCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;s1;s3s4;d3;d4;s2;;s6;s9s10;s6s7;s7d8;s8;d5;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s14;s14;/rC:.8707,-.4993,0;;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;6.0908,2.4875,0;4.3535,1.4968,0;5.2222,1.9921,0;2.6125,1.5125,0;.8707,1.5185,0;-.8675,1.5063,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;6.3385,2.0532,0;5.8432,2.9219,0;6.5252,2.7352,0;4.6012,1.0624,0;4.1058,1.9311,0;4.9745,2.4265,0;5.4698,1.5578,0;2.614,2.0125,0;-1.2998,1.2551,0;-.869,2.0063,0;
Duplicates	CHEMBL103588_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103588_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103588_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103588_t1.sdf