CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6083 (2672)

Formula C₁₁H₁₂N₂O₃

MW 220.23

InChIKey KSMITTDZTTZFML-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 0.9303

PSA 68.29

MR 59.8652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.14191

PM7_Total_Energy_ev -2771.79158

PM7_Electronic_Energy_ev -16839.59482

PM7_Dipole_Debye 2.88443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.024

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 237.43

PM7_COSMO_Volue_cubic_ang 254.08

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 10.024

PM7_Energy_Gap_ev 8.905

PM7_Global_Hardness_ev 4.4525

PM7_Global_Softness_ev 0.22459292532285233

PM7_Chemical_Potential_ev -5.5715

PM7_Electronigativity_ev 5.5715

PM7_Back_Donation_Energy_ev -1.113125

PM7_Electrophilicity_ev 3.485863250982594

OPENEYE_Name methyl (8~{S})-8-methyl-6-oxo-7,8-dihydro-5~{H}-2,7-naphthyridine-4-carboxylate

SMILES c1c(c2c(cn1)C(NC(=O)C2)C)C(=O)OC

Canonical_SMILES COC(=O)c1cncc2c1CC(=O)N[C@H]2C

InChI 1/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)/t6-/m0/s1

AuxInfo 1/1/N:10,11,8,2,1,9,5,4,3,6,7,12,13,14,15,16/F:m/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;s2;s3d4;;s3;s5s6;s4;s9;;s1d2;s6s9;d6;d7;s7s11;s1;s2;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;/rC:-.8707,.4993,0;0,2.0178,0;;.8707,1.5082,0;.8664,.4993,0;2.6098,.492,0;.0011,-1,0;1.7332,-.006,0;1.7418,2.0118,0;1.1004,2.779,0;.8687,-2.4991,0;-.8707,1.5082,0;2.6141,1.5007,0;3.473,-.0129,0;-.8644,-1.5009,0;.8676,-1.4991,0;-1.3033,.2487,0;0,2.5178,0;2.0523,-.391,0;1.4099,-.3874,0;2.0648,2.3935,0;1.4839,3.0997,0;.7796,3.1626,0;.7168,2.4582,0;.3687,-2.4996,0;1.3687,-2.4985,0;.8692,-2.9991,0;3.0484,1.7484,0;

Duplicates ChEBI6083

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6083.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6083.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6083.sdf

Formula	C₁₁H₁₂N₂O₃
MW	220.23
InChIKey	KSMITTDZTTZFML-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	0.9303
PSA	68.29
MR	59.8652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.14191
PM7_Total_Energy_ev	-2771.79158
PM7_Electronic_Energy_ev	-16839.59482
PM7_Dipole_Debye	2.88443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.024
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	237.43
PM7_COSMO_Volue_cubic_ang	254.08
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	10.024
PM7_Energy_Gap_ev	8.905
PM7_Global_Hardness_ev	4.4525
PM7_Global_Softness_ev	0.22459292532285233
PM7_Chemical_Potential_ev	-5.5715
PM7_Electronigativity_ev	5.5715
PM7_Back_Donation_Energy_ev	-1.113125
PM7_Electrophilicity_ev	3.485863250982594
OPENEYE_Name	methyl (8~{S})-8-methyl-6-oxo-7,8-dihydro-5~{H}-2,7-naphthyridine-4-carboxylate
SMILES	c1c(c2c(cn1)C(NC(=O)C2)C)C(=O)OC
Canonical_SMILES	COC(=O)c1cncc2c1CC(=O)N[C@H]2C
InChI	1/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)/t6-/m0/s1
AuxInfo	1/1/N:10,11,8,2,1,9,5,4,3,6,7,12,13,14,15,16/F:m/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;s2;s3d4;;s3;s5s6;s4;s9;;s1d2;s6s9;d6;d7;s7s11;s1;s2;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;/rC:-.8707,.4993,0;0,2.0178,0;;.8707,1.5082,0;.8664,.4993,0;2.6098,.492,0;.0011,-1,0;1.7332,-.006,0;1.7418,2.0118,0;1.1004,2.779,0;.8687,-2.4991,0;-.8707,1.5082,0;2.6141,1.5007,0;3.473,-.0129,0;-.8644,-1.5009,0;.8676,-1.4991,0;-1.3033,.2487,0;0,2.5178,0;2.0523,-.391,0;1.4099,-.3874,0;2.0648,2.3935,0;1.4839,3.0997,0;.7796,3.1626,0;.7168,2.4582,0;.3687,-2.4996,0;1.3687,-2.4985,0;.8692,-2.9991,0;3.0484,1.7484,0;
Duplicates	ChEBI6083
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6083.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6083.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6083.sdf