CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103150_t1 (3258)

Formula C₁₂H₁₄N₂O

MW 202.26

InChIKey JAFFZYFREVCDTP-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.184

PSA 45.75

MR 61.9097

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.61823

PM7_Total_Energy_ev -2331.09683

PM7_Electronic_Energy_ev -14271.8851

PM7_Dipole_Debye 4.52759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 243.8

PM7_COSMO_Volue_cubic_ang 252.53

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 2.7285964374925658

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

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

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

InChI 1/C12H14N2O/c1-3-4-9-7-11(15)10-6-5-8(2)13-12(10)14-9/h5-7H,3-4H2,1-2H3,(H,13,14,15)/f/h14H

InChI_3D 1S/C12H14N2O/c1-3-4-9-7-11(15)10-6-5-8(2)13-12(10)14-9/h5-7H,3-4H2,1-2H3,(H,13,14,15)

AuxInfo 1/1/N:10,9,12,11,2,1,3,6,7,4,5,8,13,14,15/F:m/rA:29nCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s1;s3s4;s2;d3;d4;s6;;s7;s10s11;d6s8;s7s8;d5;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;/rC:.8707,-.4993,0;;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7414,1.0089,0;-.8675,1.5063,0;6.0908,2.4875,0;4.3535,1.4968,0;5.2222,1.9921,0;.8707,1.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.755,0;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;

Duplicates CHEMBL103150_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103150_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103150_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103150_t1.sdf

Formula	C₁₂H₁₄N₂O
MW	202.26
InChIKey	JAFFZYFREVCDTP-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.184
PSA	45.75
MR	61.9097
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.61823
PM7_Total_Energy_ev	-2331.09683
PM7_Electronic_Energy_ev	-14271.8851
PM7_Dipole_Debye	4.52759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	243.8
PM7_COSMO_Volue_cubic_ang	252.53
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	2.7285964374925658
OPENEYE_Name	7-methyl-2-propyl-1~{H}-1,8-naphthyridin-4-one
SMILES	c1cc(nc2c1c(=O)cc([nH]2)CCC)C
Canonical_SMILES	CCCc1cc(=O)c2c([nH]1)nc(cc2)C
InChI	1/C12H14N2O/c1-3-4-9-7-11(15)10-6-5-8(2)13-12(10)14-9/h5-7H,3-4H2,1-2H3,(H,13,14,15)/f/h14H
InChI_3D	1S/C12H14N2O/c1-3-4-9-7-11(15)10-6-5-8(2)13-12(10)14-9/h5-7H,3-4H2,1-2H3,(H,13,14,15)
AuxInfo	1/1/N:10,9,12,11,2,1,3,6,7,4,5,8,13,14,15/F:m/rA:29nCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s1;s3s4;s2;d3;d4;s6;;s7;s10s11;d6s8;s7s8;d5;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;/rC:.8707,-.4993,0;;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7414,1.0089,0;-.8675,1.5063,0;6.0908,2.4875,0;4.3535,1.4968,0;5.2222,1.9921,0;.8707,1.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.755,0;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;
Duplicates	CHEMBL103150_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103150_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103150_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103150_t1.sdf