CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2374_s0 (570)

Formula C₁₀H₁₂N₂O₂

MW 192.22

InChIKey JSJALGZAHYXCKU-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.1523

PSA 51.22

MR 55.0777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.64009

PM7_Total_Energy_ev -2353.28068

PM7_Electronic_Energy_ev -13831.77064

PM7_Dipole_Debye 2.85531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 215.96

PM7_COSMO_Volue_cubic_ang 228.91

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 9.014

PM7_Global_Hardness_ev 4.507

PM7_Global_Softness_ev 0.2218770800976259

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.12675

PM7_Electrophilicity_ev 2.874206789438651

OPENEYE_Name (1~{R})-5-methoxy-1-methyl-2,4-dihydro-1~{H}-2,7-naphthyridin-3-one

SMILES c1c2c(c(cn1)OC)CC(=O)NC2C

Canonical_SMILES COc1cncc2c1CC(=O)N[C@@H]2C

InChI 1/C10H12N2O2/c1-6-8-4-11-5-9(14-2)7(8)3-10(13)12-6/h4-6H,3H2,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H12N2O2/c1-6-8-4-11-5-9(14-2)7(8)3-10(13)12-6/h4-6H,3H2,1-2H3,(H,12,13)/t6-/m1/s1

AuxInfo 1/1/N:9,10,7,1,2,8,4,3,5,6,11,12,13,14/F:m/rA:26cCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s3;s2d4;;s4s6;s3;s8;;s1d2;s6s8;d6;s5s10;s1;s2;s7;s7;s8;s9;s9;s9;s10;s10;s10;s12;/rC:0,2.0178,0;-.8707,.4993,0;.8707,1.5082,0;.8664,.4993,0;;2.6098,.492,0;1.7332,-.006,0;1.7418,2.0118,0;1.1004,2.779,0;-.8644,-1.5009,0;-.8707,1.5082,0;2.6141,1.5007,0;3.473,-.0129,0;.0011,-1,0;0,2.5178,0;-1.3033,.2487,0;2.0523,-.391,0;1.4099,-.3874,0;2.0648,2.3935,0;1.4839,3.0997,0;.7168,2.4582,0;.7796,3.1626,0;-1.1149,-1.0682,0;-.614,-1.9337,0;-1.2972,-1.7514,0;3.0484,1.7484,0;

Duplicates ChEBI2374_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2374_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2374_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2374_s0.sdf

Formula	C₁₀H₁₂N₂O₂
MW	192.22
InChIKey	JSJALGZAHYXCKU-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.1523
PSA	51.22
MR	55.0777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.64009
PM7_Total_Energy_ev	-2353.28068
PM7_Electronic_Energy_ev	-13831.77064
PM7_Dipole_Debye	2.85531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	215.96
PM7_COSMO_Volue_cubic_ang	228.91
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	9.014
PM7_Global_Hardness_ev	4.507
PM7_Global_Softness_ev	0.2218770800976259
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.12675
PM7_Electrophilicity_ev	2.874206789438651
OPENEYE_Name	(1~{R})-5-methoxy-1-methyl-2,4-dihydro-1~{H}-2,7-naphthyridin-3-one
SMILES	c1c2c(c(cn1)OC)CC(=O)NC2C
Canonical_SMILES	COc1cncc2c1CC(=O)N[C@@H]2C
InChI	1/C10H12N2O2/c1-6-8-4-11-5-9(14-2)7(8)3-10(13)12-6/h4-6H,3H2,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H12N2O2/c1-6-8-4-11-5-9(14-2)7(8)3-10(13)12-6/h4-6H,3H2,1-2H3,(H,12,13)/t6-/m1/s1
AuxInfo	1/1/N:9,10,7,1,2,8,4,3,5,6,11,12,13,14/F:m/rA:26cCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s3;s2d4;;s4s6;s3;s8;;s1d2;s6s8;d6;s5s10;s1;s2;s7;s7;s8;s9;s9;s9;s10;s10;s10;s12;/rC:0,2.0178,0;-.8707,.4993,0;.8707,1.5082,0;.8664,.4993,0;;2.6098,.492,0;1.7332,-.006,0;1.7418,2.0118,0;1.1004,2.779,0;-.8644,-1.5009,0;-.8707,1.5082,0;2.6141,1.5007,0;3.473,-.0129,0;.0011,-1,0;0,2.5178,0;-1.3033,.2487,0;2.0523,-.391,0;1.4099,-.3874,0;2.0648,2.3935,0;1.4839,3.0997,0;.7168,2.4582,0;.7796,3.1626,0;-1.1149,-1.0682,0;-.614,-1.9337,0;-1.2972,-1.7514,0;3.0484,1.7484,0;
Duplicates	ChEBI2374_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2374_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2374_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2374_s0.sdf